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1000000.cif
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#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1000000
loop_
_publ_author_name
'Phan Thanh, S.'
'Marrot, J.'
'Renaudin, J.'
'Maisonneuve, V.'
_publ_section_title
;
[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a one-dimensional aluminophosphate
;
_journal_issue 9
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 1073
_journal_page_last 1074
_journal_paper_doi 10.1107/S0108270100008532
_journal_volume 56
_journal_year 2000
_chemical_formula_moiety '(C5 H16 N2 )[AlHP2 O8 ]'
_chemical_formula_sum 'C5 H17 Al N2 O8 P2'
_chemical_formula_weight 322.13
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 95.1470(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 7.8783(2)
_cell_length_b 10.46890(10)
_cell_length_c 16.0680(4)
_cell_measurement_reflns_used 5007
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 29.83
_cell_measurement_theta_min 2.32
_cell_volume 1319.90(5)
_computing_cell_refinement SMART
_computing_data_collection 'SMART (Siemens, 1996a)'
_computing_data_reduction 'SHELXTL96 (Siemens, 1996b)'
_computing_molecular_graphics 'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 296(2)
_diffrn_measurement_device 'Siemens SMART diffractometer'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength .71073
_diffrn_reflns_av_R_equivalents .0383
_diffrn_reflns_av_sigmaI/netI .0532
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 8939
_diffrn_reflns_theta_max 29.83
_diffrn_reflns_theta_min 2.32
_exptl_absorpt_coefficient_mu .429
_exptl_absorpt_correction_T_max .978
_exptl_absorpt_correction_T_min .844
_exptl_absorpt_correction_type semi-empirical
_exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.621
_exptl_crystal_density_meas ?
_exptl_crystal_description parallelepiped
_exptl_crystal_F_000 672
_exptl_crystal_size_max .12
_exptl_crystal_size_mid .06
_exptl_crystal_size_min .05
_refine_diff_density_max 1.357
_refine_diff_density_min -.604
_refine_ls_extinction_coef .013(8)
_refine_ls_extinction_method 'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all 1.055
_refine_ls_goodness_of_fit_ref 1.080
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 167
_refine_ls_number_reflns 2521
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.370
_refine_ls_restrained_S_obs 1.096
_refine_ls_R_factor_all .1073
_refine_ls_R_factor_gt .0584
_refine_ls_shift/esd_mean .000
_refine_ls_shift/su_max <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all .2069
_refine_ls_wR_factor_ref .1362
_reflns_number_gt 1901
_reflns_number_total 3421
_reflns_threshold_expression I>2\s(I)
_cod_duplicate_entry 2011331
_cod_data_source_file gs1096.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M P2(1)/n
_cod_database_code 1000000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 .0276(5) .0230(5) .0341(6) .0016(4) .0063(4) .0016(4)
P2 .0259(5) .0418(6) .0193(5) -.0018(4) .0019(4) -.0034(4)
Al1 .0218(6) .0289(6) .0233(6) .0004(4) .0024(4) -.0027(4)
O1 .041(2) .048(2) .0262(15) .0047(14) .0096(12) -.0020(13)
O2 .036(2) .0285(15) .049(2) .0033(12) .0141(13) -.0019(13)
O3 .0279(15) .049(2) .037(2) -.0003(13) -.0009(12) -.0117(13)
O4 .042(2) .060(2) .039(2) -.019(2) .0100(14) -.016(2)
O5 .036(2) .046(2) .047(2) .0153(14) -.0034(14) -.0090(14)
O6 .055(2) .032(2) .056(2) -.0010(14) .022(2) .0116(14)
O7 .060(2) .073(2) .024(2) .015(2) .0098(14) .0063(15)
O8 .045(2) .036(2) .038(2) -.0117(14) .0052(13) -.0015(13)
N1 .067(3) .030(2) .037(2) -.006(2) .016(2) -.003(2)
C1 .080(4) .070(4) .080(5) .012(3) .000(4) -.026(3)
C2 .073(4) .123(7) .067(4) -.002(4) .008(3) -.005(4)
C3 .097(6) .158(10) .077(5) -.056(6) .015(4) -.002(6)
C4 .169(13) .130(10) .153(12) -.019(9) -.024(10) .010(8)
C5 .099(6) .134(7) .063(4) -.075(5) .004(4) -.007(4)
N2 .041(2) .052(2) .039(2) -.002(2) .006(2) .012(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
P1 .55909(13) .78402(9) .02396(7) .0280(3) Uani d . 1 P
P2 .09646(13) 1.05563(11) .13485(6) .0290(3) Uani d . 1 P
Al1 .24723(13) .95928(11) -.02995(7) .0246(4) Uani d . 1 Al
O1 .1684(4) .9724(3) .0667(2) .0379(7) Uani d . 1 O
O2 .6564(4) .7078(3) -.0386(2) .0373(7) Uani d . 1 O
H2 .7123 .7571 -.0649 .056 Uiso calc R 1 H
O3 .0882(4) .9116(3) -.1048(2) .0381(7) Uani d . 1 O
O4 .1982(4) 1.1793(3) .1459(2) .0467(9) Uani d . 1 O
O5 .4005(4) .8408(3) -.0252(2) .0435(8) Uani d . 1 O
O6 .5116(4) .6993(3) .0927(2) .0466(8) Uani d . 1 O
O7 .1067(5) .9814(4) .2149(2) .0521(9) Uani d . 1 O
O8 .6701(4) .8956(3) .0585(2) .0398(8) Uani d . 1 O
N1 .5653(6) .4525(4) .1464(2) .0438(10) Uani d . 1 N
H1A .4934 .4053 .1133 .066 Uiso calc R 1 H
H1B .5704 .5309 .1254 .066 Uiso calc R 1 H
H1C .5288 .4565 .1972 .066 Uiso calc R 1 H
C1 .7372(9) .3936(7) .1518(5) .077(2) Uani d D 1 C
H1D .7840 .4038 .0984 .092 Uiso calc R 1 H
H1E .7258 .3028 .1618 .092 Uiso calc R 1 H
C2 .8618(10) .4488(8) .2194(5) .088(2) Uani d D 1 C
H2A .8225 .4271 .2732 .105 Uiso calc R 1 H
H2B .9709 .4071 .2162 .105 Uiso calc R 1 H
C3 .8903(13) .5913(9) .2175(5) .110(3) Uani d D 1 C
H3A .7912 .6290 .2395 .132 Uiso calc R 1 H
H3B .9855 .6077 .2587 .132 Uiso calc R 1 H
C4 .9232(15) .6711(14) .1428(8) .153(5) Uani d D 1 C
H4A .8502 .6411 .0950 .184 Uiso calc R 1 H
H4B .8917 .7587 .1534 .184 Uiso calc R 1 H
C5 1.1025(11) .6688(10) .1213(5) .099(3) Uani d D 1 C
H5A 1.1363 .5802 .1162 .118 Uiso calc R 1 H
H5B 1.1062 .7081 .0669 .118 Uiso calc R 1 H
N2 1.2290(5) .7318(4) .1793(3) .0439(9) Uani d . 1 N
H2C 1.3301 .7296 .1586 .066 Uiso calc R 1 H
H2D 1.2357 .6916 .2283 .066 Uiso calc R 1 H
H2E 1.1984 .8127 .1863 .066 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al .0645 .0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 P1 O8 . . 111.0(2) ?
O6 P1 O5 . . 111.4(2) ?
O8 P1 O5 . . 107.6(2) ?
O6 P1 O2 . . 110.4(2) ?
O8 P1 O2 . . 109.3(2) ?
O5 P1 O2 . . 107.1(2) ?
O7 P2 O4 . . 110.6(2) ?
O7 P2 O3 . 3_575 111.3(2) ?
O4 P2 O3 . 3_575 108.8(2) ?
O7 P2 O1 . . 108.7(2) ?
O4 P2 O1 . . 109.8(2) ?
O3 P2 O1 3_575 . 107.6(2) ?
O5 Al1 O1 . . 108.9(2) ?
O5 Al1 O8 . 3_675 111.3(2) ?
O1 Al1 O8 . 3_675 110.0(2) ?
O5 Al1 O3 . . 106.4(2) ?
O1 Al1 O3 . . 110.6(2) ?
O8 Al1 O3 3_675 . 109.6(2) ?
P2 O1 Al1 . . 149.8(2) ?
P1 O2 H2 . . 109.47(12) ?
P2 O3 Al1 3_575 . 139.7(2) ?
P1 O5 Al1 . . 146.4(2) ?
P1 O8 Al1 . 3_675 142.0(2) ?
C1 N1 H1A . . 109.5(3) ?
C1 N1 H1B . . 109.5(4) ?
H1A N1 H1B . . 109.5 ?
C1 N1 H1C . . 109.5(3) ?
H1A N1 H1C . . 109.5 ?
H1B N1 H1C . . 109.5 ?
N1 C1 C2 . . 114.5(5) y
N1 C1 H1D . . 108.6(4) ?
C2 C1 H1D . . 108.6(4) ?
N1 C1 H1E . . 108.6(3) ?
C2 C1 H1E . . 108.6(5) ?
H1D C1 H1E . . 107.6 ?
C3 C2 C1 . . 116.8(7) y
C3 C2 H2A . . 108.1(5) ?
C1 C2 H2A . . 108.1(5) ?
C3 C2 H2B . . 108.1(5) ?
C1 C2 H2B . . 108.1(4) ?
H2A C2 H2B . . 107.3 ?
C4 C3 C2 . . 127.0(9) y
C4 C3 H3A . . 105.6(7) ?
C2 C3 H3A . . 105.6(5) ?
C4 C3 H3B . . 105.6(6) ?
C2 C3 H3B . . 105.6(5) ?
H3A C3 H3B . . 106.1 ?
C5 C4 C3 . . 114.4(9) y
C5 C4 H4A . . 108.7(7) ?
C3 C4 H4A . . 108.7(7) ?
C5 C4 H4B . . 108.7(7) ?
C3 C4 H4B . . 108.7(7) ?
H4A C4 H4B . . 107.6 ?
N2 C5 C4 . . 117.0(9) y
N2 C5 H5A . . 108.0(5) ?
C4 C5 H5A . . 108.0(7) ?
N2 C5 H5B . . 108.0(4) ?
C4 C5 H5B . . 108.0(6) ?
H5A C5 H5B . . 107.3 ?
C5 N2 H2C . . 109.5(4) ?
C5 N2 H2D . . 109.5(4) ?
H2C N2 H2D . . 109.5 ?
C5 N2 H2E . . 109.5(5) ?
H2C N2 H2E . . 109.5 ?
H2D N2 H2E . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O6 . 1.490(3) y
P1 O8 . 1.533(3) y
P1 O5 . 1.537(3) y
P1 O2 . 1.539(3) y
P2 O7 . 1.499(3) y
P2 O4 . 1.525(3) y
P2 O3 3_575 1.530(3) y
P2 O1 . 1.546(3) y
Al1 O5 . 1.727(3) y
Al1 O1 . 1.729(3) y
Al1 O8 3_675 1.731(3) y
Al1 O3 . 1.731(3) y
O2 H2 . .82 ?
O3 P2 3_575 1.530(3) ?
O8 Al1 3_675 1.731(3) ?
N1 C1 . 1.483(8) y
N1 H1A . .89 ?
N1 H1B . .89 ?
N1 H1C . .89 ?
C1 C2 . 1.512(8) y
C1 H1D . .97 ?
C1 H1E . .97 ?
C2 C3 . 1.509(9) y
C2 H2A . .97 ?
C2 H2B . .97 ?
C3 C4 . 1.503(9) y
C3 H3A . .97 ?
C3 H3B . .97 ?
C4 C5 . 1.484(9) y
C4 H4A . .97 ?
C4 H4B . .97 ?
C5 N2 . 1.459(8) y
C5 H5A . .97 ?
C5 H5B . .97 ?
N2 H2C . .89 ?
N2 H2D . .89 ?
N2 H2E . .89 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O4 3_675 .82 1.67 2.457(4) 159.1
N1 H1A O2 3_665 .89 2.00 2.885(5) 176.6
N1 H1B O6 . .89 1.89 2.745(5) 161.8
N1 H1C O7 2_545 .89 1.86 2.727(5) 162.8
N2 H2C O6 1_655 .89 1.88 2.750(5) 164.8
N2 H2D O4 2_645 .89 2.05 2.869(5) 153.3
N2 H2E O7 1_655 .89 1.98 2.861(6) 170.9
|
1000001.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1000001
loop_
_publ_author_name
'Bachet, Bernard'
'Soyer, Alain'
'Billy, Isabelle'
'Mornon, Jean-Paul'
_publ_contact_author_address
;
Laboratoire de Min\'eralogie-Cristallographie
Universit\'e P. et M.Curie - CNRS UMR 7590
4, place Jussieu - 75252 Paris CEDEX 05 - FRANCE
;
_publ_contact_author_email ' soyer@lmcp.jussieu.fr '
_publ_contact_author_fax ' +33 01 44 27 37 85'
_publ_contact_author_name 'Alain Soyer'
_publ_contact_author_phone ' +33 01 44 27 52 42'
_publ_section_title
;
Pristinamycin complex solved using Shake-and-Bake
;
_chemical_formula_moiety 'C107 H142 N14 O26'
_chemical_formula_sum 'C107 H142 N14 O26'
_chemical_formula_weight 2040.39
_chemical_melting_point ?
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 48.480
_cell_length_b 21.720
_cell_length_c 10.740
_cell_measurement_reflns_used 25
_cell_measurement_temperature 293
_cell_measurement_theta_max 26
_cell_measurement_theta_min 18
_cell_volume 11309.1
_computing_data_collection stepscan
_computing_molecular_graphics
;
CAMERON (Watkin, Prout & Pearce, 1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution 'SnB (Miller et al, 1994)'
_diffrn_ambient_temperature 293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Philips PW1100'
_diffrn_measurement_method \w/2\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54180
_diffrn_reflns_av_R_equivalents 0.00
_diffrn_reflns_limit_h_max 54
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 9163
_diffrn_reflns_theta_max 62.00
_diffrn_reflns_theta_min 2.50
_diffrn_standards_decay_% 8.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.71
_exptl_absorpt_correction_T_max 0.87
_exptl_absorpt_correction_T_min 0.75
_exptl_absorpt_correction_type none
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.20
_exptl_crystal_density_meas ?
_exptl_crystal_description needle
_exptl_crystal_F_000 4373.07
_exptl_crystal_size_max 0.70
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_min 0.20
_refine_diff_density_max 0.58
_refine_diff_density_min -0.29
_refine_ls_extinction_coef 440.561
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref 5.0878
_refine_ls_hydrogen_treatment noref
_refine_ls_matrix_type full
_refine_ls_number_parameters 1280
_refine_ls_number_reflns 7110
_refine_ls_R_factor_gt 0.0771
_refine_ls_shift/su_max 5.262614
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.0827
_reflns_limit_h_max 54
_reflns_limit_h_min 0
_reflns_limit_k_max 24
_reflns_limit_k_min 0
_reflns_limit_l_max 11
_reflns_limit_l_min 0
_reflns_number_gt 0
_reflns_number_total 9163
_reflns_threshold_expression >2.50\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_original_sg_symbol_H-M 'P 21 21 21 '
_cod_database_code 1000001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O1 0.50576(13) 0.4129(3) 0.1027(6) 0.0583 1.0000 Uani
C2 0.4950(2) 0.4756(5) 0.0906(9) 0.0563 1.0000 Uani
C3 0.46799(18) 0.4740(4) 0.1608(9) 0.0486 1.0000 Uani
N4 0.44903(15) 0.4272(3) 0.1108(7) 0.0475 1.0000 Uani
C5 0.4260(2) 0.4409(5) 0.049(1) 0.0595 1.0000 Uani
O6 0.41759(15) 0.4938(3) 0.0312(7) 0.0732 1.0000 Uani
C7 0.4100(2) 0.3864(5) 0.0069(9) 0.0574 1.0000 Uani
N8 0.42216(18) 0.3322(4) 0.0167(9) 0.0743 1.0000 Uani
C9 0.4074(3) 0.2816(6) -0.0153(13) 0.0958 1.0000 Uani
C10 0.3810(3) 0.2857(8) -0.0496(13) 0.1090 1.0000 Uani
C11 0.3681(2) 0.3413(8) -0.0632(11) 0.1005 1.0000 Uani
C12 0.3837(2) 0.3940(6) -0.0379(11) 0.0752 1.0000 Uani
O13 0.37249(15) 0.4499(5) -0.0514(8) 0.1001 1.0000 Uani
C14 0.47232(19) 0.4646(4) 0.3018(9) 0.0513 1.0000 Uani
O15 0.49464(14) 0.4729(3) 0.3486(7) 0.0700 1.0000 Uani
N16 0.44980(15) 0.4486(4) 0.3641(7) 0.0512 1.0000 Uani
C17 0.4505(2) 0.4376(4) 0.4984(9) 0.0520 1.0000 Uani
C18 0.45413(19) 0.3679(4) 0.5182(9) 0.0497 1.0000 Uani
O19 0.43517(13) 0.3328(3) 0.4936(7) 0.0655 1.0000 Uani
N20 0.47862(15) 0.3462(4) 0.5554(8) 0.0555 1.0000 Uani
C21 0.4826(2) 0.2805(5) 0.561(1) 0.0630 1.0000 Uani
C22 0.47689(19) 0.2522(4) 0.432(1) 0.0555 1.0000 Uani
O23 0.48355(15) 0.2815(3) 0.3358(7) 0.0701 1.0000 Uani
N24 0.46543(15) 0.1971(3) 0.4251(7) 0.0511 1.0000 Uani
C25 0.4606(3) 0.1565(5) 0.531(1) 0.0714 1.0000 Uani
C26 0.46178(19) 0.1726(4) 0.2959(9) 0.0510 1.0000 Uani
C27 0.48924(19) 0.1481(4) 0.2532(9) 0.0501 1.0000 Uani
O28 0.50125(14) 0.1107(3) 0.3169(6) 0.0672 1.0000 Uani
N29 0.50005(14) 0.1667(3) 0.1408(7) 0.0491 1.0000 Uani
C30 0.5245(2) 0.1355(5) 0.091(1) 0.0657 1.0000 Uani
C31 0.5179(2) 0.1035(5) -0.030(1) 0.0733 1.0000 Uani
C32 0.5010(2) 0.1432(5) -0.1170(11) 0.0751 1.0000 Uani
O33 0.5028(2) 0.1349(4) -0.2316(8) 0.1109 1.0000 Uani
C34 0.48008(19) 0.1859(4) -0.062(1) 0.0574 1.0000 Uani
C35 0.48935(18) 0.2146(4) 0.0595(9) 0.0495 1.0000 Uani
C36 0.5128(2) 0.2608(5) 0.034(1) 0.0634 1.0000 Uani
N37 0.51971(16) 0.2973(4) 0.1283(8) 0.0612 1.0000 Uani
C38 0.5419(2) 0.3409(5) 0.1150(11) 0.0681 1.0000 Uani
C39 0.5324(2) 0.4071(5) 0.0941(11) 0.0686 1.0000 Uani
O40 0.54836(14) 0.4479(4) 0.0722(9) 0.0952 1.0000 Uani
C41 0.5612(2) 0.3373(5) 0.2289(14) 0.0813 1.0000 Uani
C42 0.5591(3) 0.3740(7) 0.3274(13) 0.0962 1.0000 Uani
C43 0.5769(3) 0.3679(9) 0.4261(16) 0.1287 1.0000 Uani
C44 0.5983(4) 0.327(1) 0.422(2) 0.1815 1.0000 Uani
C45 0.5988(6) 0.289(1) 0.326(3) 0.2528 1.0000 Uani
C46 0.5831(4) 0.2969(8) 0.216(2) 0.1800 1.0000 Uani
O47 0.52431(18) 0.2624(4) -0.0665(8) 0.1003 1.0000 Uani
C48 0.4397(2) 0.1206(4) 0.292(1) 0.0608 1.0000 Uani
C49 0.43338(19) 0.1006(4) 0.1595(9) 0.0512 1.0000 Uani
C50 0.41237(19) 0.1269(5) 0.092(1) 0.0586 1.0000 Uani
C51 0.40742(19) 0.1095(5) -0.0294(11) 0.0661 1.0000 Uani
C52 0.42331(19) 0.0659(4) -0.089(1) 0.0556 1.0000 Uani
N53 0.41830(17) 0.0508(4) -0.2127(9) 0.0744 1.0000 Uani
C54 0.4386(3) 0.0191(6) -0.2829(13) 0.0925 1.0000 Uani
C55 0.44425(19) 0.0378(4) -0.019(1) 0.0572 1.0000 Uani
C56 0.44900(19) 0.0552(4) 0.102(1) 0.0575 1.0000 Uani
C57 0.5132(3) 0.2751(6) 0.5924(14) 0.0926 1.0000 Uani
C58 0.5193(3) 0.3336(7) 0.6635(16) 0.1161 1.0000 Uani
C59 0.5029(2) 0.3810(5) 0.5968(11) 0.0773 1.0000 Uani
C60 0.4237(2) 0.4596(5) 0.561(1) 0.0725 1.0000 Uani
C61 0.4243(3) 0.4529(8) 0.7038(12) 0.1150 1.0000 Uani
C62 0.4913(2) 0.4916(6) -0.0461(11) 0.0796 1.0000 Uani
O100 0.39370(13) 0.4326(3) 0.2836(7) 0.0659 1.0000 Uani
C101 0.3713(2) 0.4073(5) 0.269(1) 0.0597 1.0000 Uani
N102 0.34874(16) 0.4386(5) 0.2350(9) 0.0761 1.0000 Uani
C103 0.3220(2) 0.4172(7) 0.1939(15) 0.1104 1.0000 Uani
C104 0.3105(3) 0.468(1) 0.120(2) 0.1579 1.0000 Uani
C105 0.3227(4) 0.5224(9) 0.1703(15) 0.1535 1.0000 Uani
C106 0.3493(3) 0.5058(6) 0.2374(13) 0.0966 1.0000 Uani
C107 0.3499(2) 0.5273(6) 0.3719(13) 0.0855 1.0000 Uani
O108 0.35136(18) 0.5869(3) 0.3781(9) 0.0970 1.0000 Uani
C109 0.3505(3) 0.6152(6) 0.4957(17) 0.1093 1.0000 Uani
C110 0.3211(3) 0.6373(5) 0.5241(15) 0.0947 1.0000 Uani
C111 0.3031(2) 0.5790(5) 0.5304(12) 0.0759 1.0000 Uani
C112 0.2823(2) 0.5656(5) 0.4561(11) 0.0682 1.0000 Uani
C113 0.2668(2) 0.5072(4) 0.4627(11) 0.0637 1.0000 Uani
O114 0.27067(16) 0.4702(3) 0.5506(8) 0.0845 1.0000 Uani
N115 0.2494(2) 0.4965(5) 0.3722(9) 0.0747 1.0000 Uani
C116 0.2327(2) 0.4415(5) 0.3586(12) 0.0833 1.0000 Uani
C117 0.2462(3) 0.3948(5) 0.2760(11) 0.0792 1.0000 Uani
C118 0.2481(2) 0.3349(5) 0.3043(11) 0.0734 1.0000 Uani
C119 0.2586(2) 0.2838(5) 0.224(1) 0.0644 1.0000 Uani
C120 0.2589(2) 0.2277(5) 0.268(1) 0.0699 1.0000 Uani
C121 0.2672(2) 0.1696(5) 0.2028(11) 0.0709 1.0000 Uani
O122 0.24573(14) 0.1269(3) 0.2169(8) 0.0799 1.0000 Uani
C123 0.2940(2) 0.1414(6) 0.2507(12) 0.0820 1.0000 Uani
C124 0.3184(2) 0.1771(5) 0.2283(12) 0.0751 1.0000 Uani
O125 0.3257(2) 0.1914(5) 0.125(1) 0.1252 1.0000 Uani
C126 0.3346(3) 0.2003(7) 0.3404(15) 0.1336 1.0000 Uani
C127 0.3533(3) 0.2499(6) 0.3128(13) 0.0907 1.0000 Uani
O128 0.38063(16) 0.2426(3) 0.3092(8) 0.0817 1.0000 Uani
C129 0.3906(2) 0.3000(5) 0.2906(11) 0.0659 1.0000 Uani
C130 0.36938(19) 0.3406(5) 0.282(1) 0.0620 1.0000 Uani
N131 0.34543(18) 0.3074(5) 0.298(1) 0.0906 1.0000 Uani
C132 0.2687(3) 0.3007(6) 0.0954(12) 0.0971 1.0000 Uani
C133 0.3109(3) 0.6845(6) 0.4340(19) 0.1316 1.0000 Uani
C134 0.3726(3) 0.6654(7) 0.496(2) 0.1617 1.0000 Uani
C135 0.4006(3) 0.6389(8) 0.479(3) 0.2475 1.0000 Uani
C136 0.3720(5) 0.705(1) 0.583(6) 0.4619 1.0000 Uani
O136 0.34923(17) 0.4930(3) 0.4636(8) 0.0843 1.0000 Uani
O150 0.34404(12) -0.0072(3) 0.5193(6) 0.0533 1.0000 Uani
C151 0.33831(19) -0.0206(5) 0.3873(9) 0.0573 1.0000 Uani
C152 0.3166(2) -0.0714(5) 0.3820(12) 0.0730 1.0000 Uani
C153 0.2915(2) -0.0530(5) 0.4541(11) 0.0657 1.0000 Uani
C154 0.2708(2) -0.0209(4) 0.410(1) 0.0632 1.0000 Uani
C155 0.2471(2) -0.0006(5) 0.4877(11) 0.0630 1.0000 Uani
O156 0.24223(15) -0.0246(3) 0.5879(8) 0.0790 1.0000 Uani
N157 0.23242(16) 0.0464(4) 0.4402(8) 0.0641 1.0000 Uani
C158 0.2110(2) 0.0762(5) 0.5171(12) 0.0755 1.0000 Uani
C159 0.2239(2) 0.1198(5) 0.6098(11) 0.0660 1.0000 Uani
C160 0.2213(2) 0.1796(5) 0.6059(11) 0.0633 1.0000 Uani
C161 0.23646(19) 0.2228(4) 0.6824(9) 0.0544 1.0000 Uani
C162 0.2522(3) 0.2001(5) 0.7913(13) 0.0863 1.0000 Uani
C163 0.2371(2) 0.2829(5) 0.645(1) 0.0623 1.0000 Uani
C164 0.2545(2) 0.3329(4) 0.7008(11) 0.0615 1.0000 Uani
O165 0.24156(14) 0.3906(3) 0.6802(7) 0.0721 1.0000 Uani
C166 0.2827(2) 0.3306(4) 0.6420(11) 0.0656 1.0000 Uani
C167 0.3044(2) 0.3691(5) 0.7083(12) 0.0674 1.0000 Uani
O168 0.29960(17) 0.3944(4) 0.8056(8) 0.0986 1.0000 Uani
C169 0.3316(2) 0.3764(5) 0.6469(12) 0.0732 1.0000 Uani
C170 0.34760(19) 0.3178(4) 0.645(1) 0.0537 1.0000 Uani
O171 0.37454(13) 0.3232(3) 0.6070(7) 0.0674 1.0000 Uani
C172 0.3845(2) 0.2648(5) 0.6128(11) 0.0660 1.0000 Uani
C173 0.36461(18) 0.2268(4) 0.6499(9) 0.0523 1.0000 Uani
N174 0.34061(15) 0.2626(3) 0.6707(8) 0.0558 1.0000 Uani
C175 0.36600(18) 0.1588(4) 0.655(1) 0.0548 1.0000 Uani
O176 0.38513(14) 0.1338(3) 0.5978(8) 0.0745 1.0000 Uani
N177 0.34761(15) 0.1262(3) 0.7169(8) 0.0558 1.0000 Uani
C178 0.3461(2) 0.0597(4) 0.695(1) 0.0616 1.0000 Uani
C179 0.33685(18) 0.0496(4) 0.563(1) 0.0544 1.0000 Uani
O180 0.32350(16) 0.0857(3) 0.5047(8) 0.0845 1.0000 Uani
C181 0.3245(3) 0.0386(6) 0.7872(13) 0.1025 1.0000 Uani
C182 0.3157(4) 0.0925(7) 0.858(2) 0.1766 1.0000 Uani
C183 0.3263(2) 0.1478(5) 0.8027(12) 0.0842 1.0000 Uani
C184 0.3276(3) -0.1347(5) 0.4281(16) 0.1058 1.0000 Uani
C185 0.3655(2) -0.0346(6) 0.3231(12) 0.0782 1.0000 Uani
C186 0.3862(2) 0.0158(6) 0.3474(15) 0.1048 1.0000 Uani
C187 0.3607(3) -0.043(1) 0.1874(15) 0.1441 1.0000 Uani
O200 0.1399(4) 0.166(1) 0.214(2) 0.301(9) 1.0000 Uiso
O201 0.1548(6) 0.1253(13) 0.366(3) 0.393(15) 1.0000 Uiso
C201 0.1169(5) 0.1168(11) 0.235(3) 0.22(1) 1.0000 Uiso
C203 0.1807(5) 0.2049(12) 0.265(3) 0.228(11) 1.0000 Uiso
C206 0.3857(7) 0.6378(16) -0.019(3) 0.260(14) 1.0000 Uiso
C207 0.4175(9) 0.6501(18) -0.041(4) 0.36(2) 1.0000 Uiso
C200 0.0964(7) 0.1352(15) 0.147(3) 0.264(15) 1.0000 Uiso
C202 0.1573(6) 0.1652(11) 0.325(3) 0.232(14) 1.0000 Uiso
C205 0.3599(9) 0.642(2) -0.050(5) 0.44(2) 1.0000 Uiso
H2 0.5089 0.5046 0.1281 0.133(4) 1.0000 Uiso
H3 0.4575 0.5131 0.1413 0.125(4) 1.0000 Uiso
H9 0.4164 0.2401 -0.0201 0.166(4) 1.0000 Uiso
H10 0.3697 0.2492 -0.0666 0.178(4) 1.0000 Uiso
H11 0.3483 0.3425 -0.0903 0.170(4) 1.0000 Uiso
H17 0.4667 0.4596 0.5368 0.127(4) 1.0000 Uiso
H21 0.4694 0.2638 0.6267 0.138(4) 1.0000 Uiso
H251 0.4515 0.1189 0.5053 0.140(4) 1.0000 Uiso
H252 0.4782 0.1492 0.5748 0.140(4) 1.0000 Uiso
H253 0.4478 0.1801 0.5918 0.140(4) 1.0000 Uiso
H26 0.4550 0.2082 0.2451 0.128(4) 1.0000 Uiso
H301 0.5394 0.1674 0.0757 0.139(4) 1.0000 Uiso
H302 0.5314 0.1051 0.1529 0.139(4) 1.0000 Uiso
H311 0.5355 0.0916 -0.0757 0.147(4) 1.0000 Uiso
H312 0.5071 0.0648 -0.0143 0.147(4) 1.0000 Uiso
H35 0.4734 0.2338 0.1084 0.127(4) 1.0000 Uiso
H38 0.5515 0.3265 0.0380 0.140(4) 1.0000 Uiso
H42 0.5445 0.4089 0.3280 0.168(4) 1.0000 Uiso
H43 0.5729 0.3983 0.5011 0.188(4) 1.0000 Uiso
H44 0.6087 0.3256 0.5117 0.251(4) 1.0000 Uiso
H45 0.6174 0.2653 0.3314 0.278(4) 1.0000 Uiso
H46 0.5871 0.2679 0.1401 0.228(4) 1.0000 Uiso
H481 0.4473 0.0837 0.3398 0.141(4) 1.0000 Uiso
H482 0.4225 0.1344 0.3346 0.141(4) 1.0000 Uiso
H50 0.4010 0.1599 0.1303 0.136(4) 1.0000 Uiso
H51 0.3914 0.1303 -0.0777 0.138(4) 1.0000 Uiso
H541 0.4325 0.0112 -0.3713 0.163(4) 1.0000 Uiso
H542 0.4563 0.0447 -0.2874 0.163(4) 1.0000 Uiso
H543 0.4434 -0.0212 -0.2432 0.163(4) 1.0000 Uiso
H55 0.4566 0.0052 -0.0612 0.139(4) 1.0000 Uiso
H56 0.4634 0.0329 0.1550 0.133(4) 1.0000 Uiso
H571 0.5244 0.2706 0.5130 0.166(4) 1.0000 Uiso
H572 0.5169 0.2374 0.6452 0.166(4) 1.0000 Uiso
H581 0.5392 0.3454 0.6562 0.177(4) 1.0000 Uiso
H582 0.5135 0.3316 0.7501 0.177(4) 1.0000 Uiso
H591 0.5130 0.4005 0.5257 0.147(4) 1.0000 Uiso
H592 0.4973 0.4160 0.6565 0.147(4) 1.0000 Uiso
H601 0.4207 0.5053 0.5397 0.150(4) 1.0000 Uiso
H602 0.4074 0.4365 0.5270 0.150(4) 1.0000 Uiso
H611 0.4068 0.4685 0.7403 0.167(4) 1.0000 Uiso
H612 0.4403 0.4776 0.7369 0.167(4) 1.0000 Uiso
H613 0.4270 0.4088 0.7242 0.167(4) 1.0000 Uiso
H621 0.4836 0.5349 -0.0544 0.146(4) 1.0000 Uiso
H622 0.5087 0.4887 -0.0934 0.146(4) 1.0000 Uiso
H623 0.4771 0.4627 -0.0853 0.146(4) 1.0000 Uiso
H1031 0.3247 0.3788 0.1385 0.177(4) 1.0000 Uiso
H1032 0.3099 0.4054 0.2641 0.177(4) 1.0000 Uiso
H1041 0.3148 0.4655 0.0265 0.221(4) 1.0000 Uiso
H1042 0.2895 0.4710 0.1258 0.221(4) 1.0000 Uiso
H1051 0.3264 0.5551 0.1026 0.200(4) 1.0000 Uiso
H1052 0.3098 0.5432 0.2326 0.200(4) 1.0000 Uiso
H106 0.3667 0.5248 0.1945 0.173(4) 1.0000 Uiso
H109 0.3539 0.5854 0.5675 0.175(4) 1.0000 Uiso
H110 0.3211 0.6634 0.6045 0.171(4) 1.0000 Uiso
H111 0.3077 0.5477 0.5975 0.148(4) 1.0000 Uiso
H112 0.2764 0.5983 0.3946 0.139(4) 1.0000 Uiso
H1161 0.2302 0.4213 0.4445 0.158(4) 1.0000 Uiso
H1162 0.2140 0.4502 0.3248 0.158(4) 1.0000 Uiso
H117 0.2542 0.4090 0.1970 0.152(4) 1.0000 Uiso
H118 0.2417 0.3215 0.3929 0.142(4) 1.0000 Uiso
H120 0.2518 0.2212 0.3575 0.145(4) 1.0000 Uiso
H121 0.2713 0.1823 0.1104 0.144(4) 1.0000 Uiso
H1231 0.2913 0.1327 0.3427 0.156(4) 1.0000 Uiso
H1232 0.2963 0.0987 0.2090 0.156(4) 1.0000 Uiso
H1261 0.3451 0.1648 0.3782 0.181(4) 1.0000 Uiso
H1262 0.3207 0.2142 0.4088 0.181(4) 1.0000 Uiso
H1321 0.2761 0.2658 0.0499 0.161(4) 1.0000 Uiso
H1322 0.2853 0.3327 0.1053 0.161(4) 1.0000 Uiso
H1323 0.2545 0.3235 0.0469 0.161(4) 1.0000 Uiso
H1331 0.2921 0.6983 0.4499 0.177(4) 1.0000 Uiso
H1332 0.3238 0.7210 0.4262 0.177(4) 1.0000 Uiso
H1333 0.3110 0.6643 0.3445 0.177(4) 1.0000 Uiso
H1351 0.4155 0.6699 0.4627 0.221(4) 1.0000 Uiso
H1352 0.4045 0.6150 0.5540 0.221(4) 1.0000 Uiso
H1353 0.4015 0.6082 0.4032 0.221(4) 1.0000 Uiso
H151 0.3298 0.0177 0.3459 0.133(4) 1.0000 Uiso
H152 0.3106 -0.0781 0.2914 0.144(4) 1.0000 Uiso
H153 0.2900 -0.0652 0.5449 0.143(4) 1.0000 Uiso
H154 0.2716 -0.0102 0.3151 0.134(4) 1.0000 Uiso
H1581 0.2011 0.0411 0.5663 0.148(4) 1.0000 Uiso
H1582 0.1972 0.0972 0.4666 0.148(4) 1.0000 Uiso
H159 0.2352 0.1005 0.6783 0.144(4) 1.0000 Uiso
H160 0.2078 0.1961 0.5418 0.139(4) 1.0000 Uiso
H1621 0.2621 0.2346 0.8366 0.156(4) 1.0000 Uiso
H1622 0.2669 0.1688 0.7665 0.156(4) 1.0000 Uiso
H1623 0.2396 0.1792 0.8534 0.156(4) 1.0000 Uiso
H163 0.2247 0.2951 0.5750 0.134(4) 1.0000 Uiso
H164 0.2552 0.3280 0.7938 0.136(4) 1.0000 Uiso
H1661 0.2893 0.2857 0.6405 0.140(4) 1.0000 Uiso
H1662 0.2811 0.3439 0.5518 0.140(4) 1.0000 Uiso
H1691 0.3429 0.4092 0.6933 0.145(4) 1.0000 Uiso
H1692 0.3293 0.3927 0.5583 0.145(4) 1.0000 Uiso
H172 0.4042 0.2508 0.5973 0.139(4) 1.0000 Uiso
H178 0.3642 0.0375 0.7013 0.134(4) 1.0000 Uiso
H1811 0.3328 0.0053 0.8435 0.174(4) 1.0000 Uiso
H1812 0.3083 0.0195 0.7428 0.174(4) 1.0000 Uiso
H1821 0.3225 0.0851 0.9494 0.206(4) 1.0000 Uiso
H1822 0.2951 0.0922 0.8622 0.206(4) 1.0000 Uiso
H1831 0.3364 0.1744 0.8730 0.154(4) 1.0000 Uiso
H1832 0.3125 0.1736 0.7658 0.154(4) 1.0000 Uiso
H1841 0.3140 -0.1660 0.4193 0.165(4) 1.0000 Uiso
H1842 0.3446 -0.1448 0.3723 0.165(4) 1.0000 Uiso
H1843 0.3346 -0.1290 0.5138 0.165(4) 1.0000 Uiso
H185 0.3758 -0.0703 0.3594 0.153(4) 1.0000 Uiso
H1861 0.4040 0.0073 0.3057 0.171(4) 1.0000 Uiso
H1862 0.3890 0.0223 0.4384 0.171(4) 1.0000 Uiso
H1863 0.3785 0.0564 0.3114 0.171(4) 1.0000 Uiso
H1871 0.3782 -0.0546 0.1446 0.204(4) 1.0000 Uiso
H1872 0.3519 -0.0077 0.1506 0.204(4) 1.0000 Uiso
H1873 0.3476 -0.0809 0.1800 0.204(4) 1.0000 Uiso
H2011 0.1093 0.1105 0.3210 0.269(4) 1.0000 Uiso
H2012 0.1236 0.0684 0.2126 0.269(4) 1.0000 Uiso
H2031 0.1976 0.2081 0.3214 0.266(4) 1.0000 Uiso
H2032 0.1721 0.2401 0.2459 0.266(4) 1.0000 Uiso
H2033 0.1877 0.1799 0.1878 0.266(4) 1.0000 Uiso
H2061 0.3837 0.6819 0.0364 0.307(4) 1.0000 Uiso
H2062 0.3850 0.6069 0.0468 0.307(4) 1.0000 Uiso
H2001 0.0807 0.1112 0.1365 0.298(4) 1.0000 Uiso
H2002 0.0925 0.1802 0.1650 0.298(4) 1.0000 Uiso
H2003 0.1067 0.1381 0.0567 0.298(4) 1.0000 Uiso
H3165 0.2325 0.4303 0.6663 0.096(4) 1.0000 Uiso
H3122 0.2307 0.0968 0.2283 0.096(4) 1.0000 Uiso
H3013 0.3641 0.4916 -0.0611 0.096(4) 1.0000 Uiso
H3157 0.2361 0.0621 0.3512 0.115(4) 1.0000 Uiso
H3115 0.2468 0.5299 0.3059 0.125(4) 1.0000 Uiso
H3053 0.4000 0.0628 -0.2531 0.126(4) 1.0000 Uiso
H3037 0.5092 0.2942 0.2108 0.110(4) 1.0000 Uiso
H3004 0.4540 0.3818 0.1241 0.091(4) 1.0000 Uiso
H3016 0.4317 0.4432 0.3167 0.096(4) 1.0000 Uiso
H1291 0.4106 0.3104 0.2833 0.096(4) 1.0000 Uiso
H1341 0.3676 0.6930 0.4121 0.096(4) 1.0000 Uiso
H341 0.4755 0.2202 -0.1252 0.096(4) 1.0000 Uiso
H342 0.4619 0.1629 -0.0481 0.096(4) 1.0000 Uiso
H2071 0.4284 0.6362 0.0331 0.096(4) 1.0000 Uiso
H2072 0.4231 0.6881 -0.0743 0.096(4) 1.0000 Uiso
H2073 0.4237 0.6152 -0.1113 0.096(4) 1.0000 Uiso
H2051 0.3464 0.6327 0.0341 0.096(4) 1.0000 Uiso
H2052 0.3513 0.6850 -0.0729 0.096(4) 1.0000 Uiso
H2053 0.3519 0.6120 -0.1100 0.096(4) 1.0000 Uiso
H1361 0.3862 0.7379 0.5638 0.096(4) 1.0000 Uiso
H1362 0.3755 0.6832 0.6563 0.096(4) 1.0000 Uiso
H1363 0.3532 0.7255 0.5815 0.096(4) 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.056(4) 0.054(4) 0.065(5) -0.001(4) 0.006(4) -0.021(3)
C2 0.077(7) 0.056(6) 0.036(6) 0.007(5) 0.004(5) -0.023(5)
C3 0.053(6) 0.050(6) 0.042(6) -0.000(5) -0.001(5) -0.018(5)
N4 0.052(4) 0.049(4) 0.042(5) -0.004(4) -0.002(4) -0.012(4)
C5 0.066(7) 0.068(7) 0.045(6) 0.002(6) 0.006(5) -0.005(6)
O6 0.083(5) 0.073(5) 0.064(5) 0.009(4) -0.003(4) 0.005(4)
C7 0.060(6) 0.076(7) 0.036(6) -0.006(6) 0.002(5) -0.013(6)
N8 0.083(6) 0.077(6) 0.063(6) -0.015(6) -0.003(5) -0.030(5)
C9 0.11(1) 0.089(9) 0.09(1) -0.024(9) 0.007(9) -0.045(8)
C10 0.107(12) 0.152(14) 0.068(9) -0.02(1) -0.016(9) -0.061(11)
C11 0.071(8) 0.177(16) 0.054(8) -0.02(1) -0.016(7) -0.03(1)
C12 0.059(7) 0.12(1) 0.050(8) -0.001(7) -0.001(6) -0.017(7)
O13 0.072(5) 0.147(8) 0.081(6) -0.001(6) -0.008(5) 0.029(6)
C14 0.061(6) 0.042(5) 0.051(7) 0.005(5) -0.003(5) -0.018(5)
O15 0.065(4) 0.088(5) 0.057(5) 0.012(4) -0.010(4) -0.034(4)
N16 0.057(5) 0.061(5) 0.035(5) -0.003(4) 0.003(4) -0.010(4)
C17 0.063(6) 0.058(6) 0.036(6) 0.004(5) 0.002(5) -0.008(5)
C18 0.057(6) 0.059(6) 0.033(6) -0.008(5) 0.011(5) -0.017(5)
O19 0.056(4) 0.066(4) 0.075(5) -0.002(4) -0.007(4) -0.019(4)
N20 0.056(5) 0.059(5) 0.051(5) 0.000(4) -0.007(4) -0.014(4)
C21 0.071(7) 0.060(7) 0.058(7) 0.003(6) -0.015(6) -0.008(6)
C22 0.052(6) 0.047(6) 0.068(8) 0.002(6) 0.010(6) -0.004(5)
O23 0.089(5) 0.057(4) 0.064(5) 0.002(4) 0.022(4) -0.020(4)
N24 0.061(5) 0.050(5) 0.042(5) 0.004(4) 0.004(4) -0.005(4)
C25 0.110(9) 0.056(6) 0.048(7) 0.015(6) -0.005(7) -0.014(6)
C26 0.062(6) 0.039(5) 0.051(7) 0.006(5) -0.000(5) -0.003(4)
C27 0.056(6) 0.043(5) 0.052(7) 0.005(5) -0.000(5) 0.001(5)
O28 0.081(5) 0.066(4) 0.055(5) 0.014(4) -0.006(4) 0.023(4)
N29 0.041(4) 0.051(4) 0.055(5) 0.011(4) -0.001(4) 0.002(4)
C30 0.058(6) 0.072(7) 0.068(8) 0.015(6) -0.002(6) 0.010(6)
C31 0.087(8) 0.076(8) 0.057(8) -0.002(6) 0.002(6) 0.018(7)
C32 0.082(8) 0.076(8) 0.068(8) -0.010(7) 0.006(7) -0.016(7)
O33 0.149(9) 0.123(8) 0.061(6) -0.015(6) -0.011(6) 0.008(7)
C34 0.058(6) 0.059(6) 0.054(7) 0.012(5) -0.014(5) -0.006(5)
C35 0.048(5) 0.054(6) 0.046(6) 0.012(5) -0.003(5) -0.003(5)
C36 0.063(7) 0.063(7) 0.064(8) 0.018(6) 0.016(6) -0.010(5)
N37 0.061(5) 0.055(5) 0.068(6) -0.011(5) 0.018(5) -0.016(4)
C38 0.053(6) 0.069(7) 0.082(9) 0.008(7) 0.002(6) -0.018(5)
C39 0.054(7) 0.077(7) 0.075(8) 0.007(7) 0.009(6) -0.019(6)
O40 0.064(5) 0.091(6) 0.130(8) 0.031(6) 0.011(5) -0.031(4)
C41 0.064(7) 0.068(7) 0.112(11) -0.001(8) 0.002(8) -0.006(6)
C42 0.10(1) 0.108(11) 0.08(1) -0.016(9) -0.009(8) 0.008(9)
C43 0.123(13) 0.167(16) 0.096(13) -0.010(13) -0.035(11) -0.021(12)
C44 0.135(17) 0.174(19) 0.24(3) -0.01(2) -0.094(19) 0.013(14)
C45 0.26(3) 0.18(2) 0.32(4) -0.05(2) -0.19(3) 0.11(2)
C46 0.188(18) 0.137(15) 0.22(2) -0.058(16) -0.083(18) 0.079(14)
O47 0.112(7) 0.128(7) 0.061(5) 0.003(5) 0.015(5) -0.062(6)
C48 0.058(6) 0.058(6) 0.066(7) 0.003(6) 0.003(6) -0.014(5)
C49 0.055(6) 0.046(5) 0.052(7) 0.002(5) -0.003(5) -0.006(5)
C50 0.049(6) 0.065(6) 0.062(8) -0.008(6) -0.005(5) 0.011(5)
C51 0.046(6) 0.066(7) 0.087(9) -0.005(7) -0.005(6) 0.013(5)
C52 0.049(5) 0.050(6) 0.068(8) -0.007(6) -0.007(5) -0.003(5)
N53 0.065(6) 0.087(7) 0.072(7) -0.027(6) -0.015(5) 0.006(5)
C54 0.12(1) 0.077(8) 0.08(1) -0.014(8) -0.003(9) 0.001(8)
C55 0.057(6) 0.042(5) 0.073(8) -0.014(6) -0.003(6) 0.003(5)
C56 0.052(6) 0.047(6) 0.073(8) 0.005(6) -0.008(6) -0.003(5)
C57 0.086(9) 0.083(8) 0.108(11) 0.009(8) -0.036(9) 0.007(7)
C58 0.10(1) 0.10(1) 0.146(15) 0.029(11) -0.06(1) -0.029(9)
C59 0.077(7) 0.077(8) 0.078(9) 0.007(7) -0.031(7) -0.031(6)
C60 0.084(8) 0.082(8) 0.052(7) 0.003(7) 0.016(6) 0.009(7)
C61 0.130(12) 0.157(14) 0.059(9) 0.01(1) 0.025(9) 0.014(11)
C62 0.089(8) 0.095(9) 0.054(7) 0.016(7) 0.017(7) -0.026(7)
O100 0.056(4) 0.075(5) 0.067(5) -0.002(4) -0.000(4) -0.002(4)
C101 0.051(6) 0.082(7) 0.047(7) -0.003(6) 0.003(5) 0.002(6)
N102 0.046(5) 0.103(8) 0.080(7) -0.002(6) 0.007(5) 0.019(5)
C103 0.061(8) 0.153(13) 0.117(12) 0.025(12) -0.016(8) 0.003(8)
C104 0.128(14) 0.181(19) 0.16(2) 0.013(17) -0.031(14) 0.077(14)
C105 0.160(15) 0.22(2) 0.081(12) 0.035(13) 0.017(11) 0.142(15)
C106 0.09(1) 0.11(1) 0.090(11) 0.018(9) 0.026(8) 0.037(8)
C107 0.082(9) 0.081(9) 0.093(11) 0.021(8) 0.032(8) 0.029(7)
O108 0.110(7) 0.062(5) 0.119(8) 0.030(5) 0.044(6) 0.024(5)
C109 0.10(1) 0.079(9) 0.150(16) 0.00(1) 0.029(11) 0.002(8)
C110 0.086(8) 0.057(7) 0.141(13) -0.005(9) 0.019(9) 0.005(7)
C111 0.080(8) 0.056(6) 0.09(1) -0.011(7) 0.026(7) 0.003(6)
C112 0.078(7) 0.051(6) 0.076(8) 0.003(6) 0.021(7) 0.015(6)
C113 0.069(7) 0.052(6) 0.071(8) 0.003(6) 0.012(6) 0.012(6)
O114 0.097(6) 0.071(5) 0.086(6) 0.036(5) -0.025(5) -0.017(4)
N115 0.089(6) 0.067(5) 0.068(7) 0.008(5) -0.008(6) 0.012(5)
C116 0.096(9) 0.079(8) 0.076(8) -0.003(7) -0.001(7) 0.006(7)
C117 0.107(9) 0.075(8) 0.056(8) 0.000(7) -0.008(7) 0.005(7)
C118 0.080(8) 0.084(8) 0.056(7) 0.010(7) -0.014(6) -0.016(7)
C119 0.076(7) 0.071(7) 0.047(7) 0.005(6) -0.008(6) -0.004(6)
C120 0.081(8) 0.082(8) 0.046(7) 0.003(6) -0.008(6) -0.019(6)
C121 0.071(7) 0.067(7) 0.074(8) 0.009(7) -0.011(6) 0.000(6)
O122 0.062(4) 0.073(5) 0.104(6) 0.001(5) -0.003(5) -0.016(4)
C123 0.074(8) 0.086(9) 0.086(9) 0.015(8) -0.015(7) -0.010(7)
C124 0.076(8) 0.081(8) 0.068(8) 0.008(7) 0.001(7) -0.009(6)
O125 0.139(8) 0.131(8) 0.106(8) -0.026(7) 0.004(7) -0.043(7)
C126 0.160(14) 0.141(13) 0.100(12) 0.039(11) -0.055(11) -0.088(12)
C127 0.09(1) 0.080(8) 0.099(11) 0.023(9) -0.036(9) -0.037(8)
O128 0.085(5) 0.076(5) 0.083(6) 0.013(5) -0.024(5) -0.014(5)
C129 0.056(6) 0.073(7) 0.069(8) -0.002(7) -0.008(6) -0.007(6)
C130 0.049(6) 0.081(8) 0.056(7) -0.003(6) 0.007(5) -0.003(6)
N131 0.058(6) 0.131(9) 0.083(7) 0.021(7) -0.008(6) -0.031(6)
C132 0.164(13) 0.070(8) 0.058(8) 0.004(7) -0.009(9) 0.009(9)
C133 0.111(11) 0.059(8) 0.23(2) 0.024(11) 0.034(13) 0.014(8)
C134 0.129(13) 0.073(9) 0.28(3) 0.013(15) 0.037(17) -0.032(9)
C135 0.084(11) 0.097(12) 0.56(5) 0.03(2) 0.07(2) 0.01(1)
C136 0.20(2) 0.145(19) 1.04(12) -0.13(4) 0.15(5) -0.102(17)
O136 0.115(6) 0.061(5) 0.077(6) 0.015(4) 0.023(5) 0.018(5)
O150 0.052(4) 0.047(4) 0.060(5) 0.001(3) -0.010(3) 0.002(3)
C151 0.053(6) 0.065(6) 0.054(7) -0.004(6) -0.007(5) -0.004(5)
C152 0.057(6) 0.066(7) 0.096(9) -0.022(7) 0.002(6) -0.006(5)
C153 0.058(6) 0.053(6) 0.086(9) -0.003(6) -0.000(6) -0.013(5)
C154 0.069(7) 0.051(6) 0.070(8) -0.012(6) 0.005(6) -0.008(5)
C155 0.062(6) 0.053(6) 0.074(8) -0.002(6) 0.002(6) -0.017(5)
O156 0.088(5) 0.069(5) 0.080(6) 0.014(5) 0.022(5) -0.006(4)
N157 0.060(5) 0.066(6) 0.067(6) -0.010(5) 0.005(5) -0.000(4)
C158 0.056(6) 0.067(7) 0.10(1) -0.010(7) 0.003(7) -0.001(6)
C159 0.069(7) 0.060(7) 0.069(8) -0.005(6) 0.003(6) -0.008(5)
C160 0.059(6) 0.060(6) 0.071(8) -0.003(6) -0.000(6) -0.001(5)
C161 0.057(6) 0.050(6) 0.056(7) 0.004(5) -0.001(5) 0.005(5)
C162 0.098(9) 0.065(7) 0.10(1) 0.020(8) -0.040(8) -0.008(7)
C163 0.054(6) 0.070(7) 0.063(7) -0.001(6) -0.005(6) 0.006(5)
C164 0.054(6) 0.051(6) 0.080(8) 0.007(6) 0.003(6) 0.004(5)
O165 0.075(5) 0.051(4) 0.091(6) 0.012(4) 0.012(4) 0.021(4)
C166 0.070(7) 0.049(6) 0.077(8) -0.001(6) 0.003(6) 0.005(5)
C167 0.063(7) 0.051(6) 0.088(9) -0.006(6) -0.005(7) 0.006(5)
O168 0.092(6) 0.113(7) 0.091(7) -0.033(6) -0.009(5) -0.007(5)
C169 0.073(7) 0.050(6) 0.10(1) 0.013(7) 0.008(7) -0.002(5)
C170 0.046(6) 0.057(6) 0.058(7) -0.002(5) -0.000(5) -0.009(5)
O171 0.063(4) 0.049(4) 0.091(6) 0.001(4) 0.020(4) -0.012(3)
C172 0.058(6) 0.060(6) 0.080(8) -0.001(6) 0.012(6) -0.007(5)
C173 0.041(5) 0.059(6) 0.058(6) -0.007(5) -0.004(5) -0.005(5)
N174 0.047(4) 0.047(5) 0.073(6) 0.005(4) 0.003(4) -0.007(4)
C175 0.041(5) 0.050(6) 0.073(7) 0.003(6) -0.010(5) -0.001(5)
O176 0.067(5) 0.063(4) 0.093(6) 0.001(5) 0.017(5) 0.009(4)
N177 0.050(5) 0.046(5) 0.072(6) 0.000(5) -0.003(5) -0.009(4)
C178 0.060(6) 0.050(6) 0.075(8) -0.002(6) -0.015(6) -0.005(5)
C179 0.048(5) 0.046(6) 0.069(7) -0.005(6) -0.006(5) -0.008(5)
O180 0.103(6) 0.052(4) 0.098(6) -0.003(5) -0.044(5) 0.022(4)
C181 0.150(12) 0.075(8) 0.08(1) -0.001(8) 0.04(1) -0.037(8)
C182 0.217(19) 0.08(1) 0.23(2) 0.013(14) 0.140(19) -0.014(12)
C183 0.104(9) 0.059(7) 0.09(1) 0.001(7) 0.052(8) -0.015(7)
C184 0.11(1) 0.057(7) 0.148(14) 0.002(9) 0.01(1) -0.016(7)
C185 0.053(6) 0.092(9) 0.09(1) -0.009(8) 0.011(7) 0.008(6)
C186 0.066(8) 0.11(1) 0.138(13) -0.003(11) 0.019(9) -0.016(8)
C187 0.09(1) 0.23(2) 0.109(12) -0.059(14) 0.04(1) 0.009(12)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0170 0.0090 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0290 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0470 0.0320 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
|
1000002.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-02-09 11:15:25 +0200 (Thu, 09 Feb 2017) $
#$Revision: 191935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
##
data_1000002
loop_
_publ_author_name
'Vanhoyland, G.'
'Bour\'ee, F.'
'Van Bael, M. K.'
'Mullens, J.'
'Van Poucke, L. C.'
_publ_section_title
;
Structure determination and refinement of acid strontium oxalate from X-ray
and neutron powder diffraction
;
_journal_coden_ASTM JSSC
_journal_issue 2
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 283
_journal_page_last 288
_journal_paper_doi 10.1006/jssc.2000.9057
_journal_volume 157
_journal_year 2001
_chemical_formula_structural Sr(DC2O4).0,5(C2O4).D2O
_chemical_formula_sum 'C3 D3 O7 Sr'
_chemical_formula_weight 241.691
_chemical_name_common 'Deuterated acid strontium oxalate'
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_audit_creation_date 00-03-27
_audit_creation_method 'Created with Diamond v2.0'
_audit_update_record 00-03-27
_cell_angle_alpha 90.000
_cell_angle_beta 97.60(1)
_cell_angle_gamma 90.000
_cell_formula_units_Z 4
_cell_length_a 6.341(1)
_cell_length_b 16.880(2)
_cell_length_c 5.7798(8)
_cell_volume 613.2(8)
_cod_depositor_comments
;
Changing the _atom_site_occupancy data item value from '?' to '1'
for all fully occupied atom sites.
Antanas Vaitkus,
2017-02-09
The original entry contained the following two atoms:
max ? 0.7201 0.0273 0.5313 ? 4 e ? d ? ?
min ? 0.8428 0.0280 0.7302 ? 4 e ? d ? ?
They were removed since they apparently were introduced for
computation purposes and since they are confusig many processing
programs -- 'min' and 'max' are not element names.
Saulius Gra\<zulis
3/5/2013
Corrected Hall space group from a typo. It was -P_2yn the
underscore character removed. Luca Lutterotti
;
_cod_original_formula_sum 'Sr O7 C3 D3'
_cod_database_code 1000002
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Sr Sr 0.8786(5) 0.4184(2) 0.7385(6) 1 4 e ? d Biso 0.61(5)
O1 O 0.6171(7) 0.2290(3) 0.1597(9) 1 4 e ? d Biso 1.35(8)
O2 O 0.6749(8) 0.2813(3) 0.7532(8) 1 4 e ? d Biso 1.35(8)
Ow3 O 0.8613(7) 0.5630(3) 0.5715(8) 1 4 e ? d Biso 1.12(8)
O4 O 0.7759(6) 0.5072(2) 0.0679(8) 1 4 e ? d Biso 1.14(8)
O5 O 0.5734(7) 0.1682(3) 0.5661(8) 1 4 e ? d Biso 1.19(8)
O6 O 0.5139(7) 0.5549(2) 0.2612(9) 1 4 e ? d Biso 1.45(9)
O7 O 0.6978(8) 0.3493(3) 0.3315(9) 1 4 e ? d Biso 1.58(8)
C1 C 0.6300(6) 0.2384(2) 0.5765(6) 1 4 e ? d Biso 0.71(6)
C2 C 0.5849(5) 0.5177(2) 0.0912(6) 1 4 e ? d Biso 0.49(5)
C3 C 0.6495(6) 0.2790(2) 0.3378(6) 1 4 e ? d Biso 0.69(6)
Dw1 D 0.7804(8) 0.0700(3) 0.0219(9) 1 4 e ? d Biso 2.61(9)
Dw2 D 0.6317(9) 0.1041(3) 0.8019(9) 1 4 e ? d Biso 2.59(9)
D3 D 0.1473(9) 0.2456(3) 0.5027(9) 1 4 e ? d Biso 3.0(1)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sr ? 1.200
O ? 1.200
C ? 1.200
D ? 1.200
? ? 1.200
|
1000003.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-06-08 08:07:17 +0300 (Fri, 08 Jun 2018) $
#$Revision: 208206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000003
loop_
_publ_author_name
'G. Vanhoyland'
'M.K. Van Bael'
'J. Mullens'
'L.C. Van Poucke'
_publ_section_title
;
Structure determination of anhydrous acid strontium oxalate by conventional
X-ray powder diffraction
;
_journal_coden_ASTM POWDIF
_journal_issue 4
_journal_name_full 'Powder Diffraction'
_journal_page_first 224
_journal_page_last 226
_journal_paper_doi 10.1154/1.1401199
_journal_volume 16
_journal_year 2001
_chemical_formula_structural Sr(HC2O4)1/2(C2O4)
_chemical_formula_sum 'C3 O6 Sr'
_chemical_formula_weight 878.598
_chemical_name_common 'Anhydrous acid strontium oxalate'
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_audit_creation_date 2000-11-14
_audit_creation_method 'Created with Diamond v2.0'
_audit_update_record 2000-11-14
_cell_angle_alpha 90.000
_cell_angle_beta 102.104(8)
_cell_angle_gamma 90.000
_cell_formula_units_Z 4
_cell_length_a 7.9661(7)
_cell_length_b 9.205(1)
_cell_length_c 7.3198(8)
_cell_volume 524.8(9)
_cod_depositor_comments
;
Updating space group information.
Antanas Vaitkus,
2018-06-08
Changing the _atom_site_occupancy data item value from '?' to '1'
for all fully occupied atom sites.
Antanas Vaitkus,
2017-02-09
;
_cod_original_formula_sum 'Sr O6 C3'
_cod_database_code 1000003
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Sr1 Sr 0.8273(1) -0.1739(1) 0.9568(2) 1 4 e ? d Biso 0.63(3)
O2 O 0.8337(8) 0.1155(6) 0.979(1) 1 4 e ? d Biso 0.97(9)
O3 O 0.8948(9) -0.0985(7) 0.647(1) 1 4 e ? d Biso 0.97(9)
O4 O 0.5425(9) -0.0308(9) 0.802(1) 1 4 e ? d Biso 0.97(9)
O5 O 0.4039(8) 0.1835(9) 0.7991(9) 1 4 e ? d Biso 0.97(9)
O6 O 1.0481(9) 0.1084(7) 0.6978(9) 1 4 e ? d Biso 0.97(9)
O7 O 0.7052(7) 0.3290(9) 0.8944(9) 1 4 e ? d Biso 0.97(9)
C8 C 0.536(1) 0.103(1) 0.829(2) 1 4 e ? d Biso 1.4(2)
C9 C 0.708(1) 0.189(1) 0.909(2) 1 4 e ? d Biso 1.4(2)
C10 C 0.973(2) -0.002(2) 0.601(2) 1 4 e ? d Biso 1.4(2)
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Sr ? 1.200
O ? 1.200
C ? 1.200
|
1000004.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000004
_chemical_formula_moiety ?
_chemical_formula_sum 'C29 H30 Cu I P2'
_chemical_formula_weight 630.91
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_space_group_IT_number 2
_symmetry_cell_setting ?
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 103.442(5)
_cell_angle_beta 96.291(5)
_cell_angle_gamma 95.560(5)
_cell_formula_units_Z 2
_cell_length_a 9.899(5)
_cell_length_b 11.729(5)
_cell_length_c 12.259(5)
_cell_measurement_reflns_used ?
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max ?
_cell_measurement_theta_min ?
_cell_volume 1364.9(11)
_computing_cell_refinement ?
_computing_data_collection ?
_computing_data_reduction ?
_computing_molecular_graphics ?
_computing_publication_material ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution ?
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71070
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0104
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 4319
_diffrn_reflns_theta_full 25.18
_diffrn_reflns_theta_max 25.18
_diffrn_reflns_theta_min 1.72
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 2.063
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_process_details ?
_exptl_crystal_colour ?
_exptl_crystal_density_diffrn 1.535
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description ?
_exptl_crystal_F_000 632
_exptl_crystal_size_max ?
_exptl_crystal_size_mid ?
_exptl_crystal_size_min ?
_refine_diff_density_max 1.321
_refine_diff_density_min -1.563
_refine_diff_density_rms 0.258
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.160
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 298
_refine_ls_number_reflns 4319
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.160
_refine_ls_R_factor_all 0.0499
_refine_ls_R_factor_gt 0.0469
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+0.5590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1320
_refine_ls_wR_factor_ref 0.1372
_reflns_number_gt 4039
_reflns_number_total 4319
_reflns_threshold_expression >2sigma(I)
_cod_database_code 1000004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.45979(5) 0.36869(4) 0.37830(4) 0.03768(18) Uani 1 1 d . . .
I I 0.59748(3) 0.401507(19) 0.59219(2) 0.03931(16) Uani 1 1 d . . .
P1 P 0.25033(11) 0.26261(8) 0.34169(9) 0.0350(3) Uani 1 1 d . . .
P2 P 0.61789(11) 0.31869(8) 0.26291(9) 0.0346(3) Uani 1 1 d . . .
C1 C 0.1306(5) 0.3224(4) 0.4381(4) 0.0457(10) Uani 1 1 d . . .
H1A H 0.1436 0.4080 0.4537 0.055 Uiso 1 1 calc R . .
H1B H 0.0375 0.2950 0.4014 0.055 Uiso 1 1 calc R . .
C2 C 0.1502(7) 0.2857(5) 0.5496(4) 0.0614(14) Uani 1 1 d . . .
H2A H 0.2461 0.2773 0.5673 0.074 Uiso 1 1 calc R . .
H2B H 0.0979 0.2088 0.5396 0.074 Uiso 1 1 calc R . .
C3 C 0.8932(5) 0.6277(4) 0.3485(4) 0.0522(12) Uani 1 1 d . . .
H3A H 0.9249 0.6726 0.2969 0.063 Uiso 1 1 calc R . .
H3B H 0.9700 0.5917 0.3758 0.063 Uiso 1 1 calc R . .
C4 C 0.7807(6) 0.5293(4) 0.2824(6) 0.0672(16) Uani 1 1 d . . .
H4A H 0.6924 0.5552 0.2957 0.081 Uiso 1 1 calc R . .
H4B H 0.7865 0.5185 0.2022 0.081 Uiso 1 1 calc R . .
C5 C 0.7856(4) 0.4111(3) 0.3112(4) 0.0408(9) Uani 1 1 d . . .
H5A H 0.8083 0.4230 0.3924 0.049 Uiso 1 1 calc R . .
H5B H 0.8561 0.3711 0.2749 0.049 Uiso 1 1 calc R . .
C111 C 0.2344(5) 0.1059(3) 0.3378(4) 0.0403(10) Uani 1 1 d . . .
C112 C 0.3504(5) 0.0526(4) 0.3598(5) 0.0513(12) Uani 1 1 d . . .
H112 H 0.4363 0.0973 0.3755 0.062 Uiso 1 1 calc R . .
C113 C 0.3393(6) -0.0674(5) 0.3587(5) 0.0640(15) Uani 1 1 d . . .
H113 H 0.4170 -0.1030 0.3732 0.077 Uiso 1 1 calc R . .
C114 C 0.2122(6) -0.1313(4) 0.3358(4) 0.0579(14) Uani 1 1 d . . .
H114 H 0.2039 -0.2115 0.3338 0.069 Uiso 1 1 calc R . .
C115 C 0.0973(6) -0.0799(4) 0.3160(4) 0.0544(13) Uani 1 1 d . . .
H115 H 0.0117 -0.1247 0.3025 0.065 Uiso 1 1 calc R . .
C116 C 0.1074(5) 0.0384(4) 0.3160(4) 0.0496(11) Uani 1 1 d . . .
H116 H 0.0287 0.0728 0.3012 0.060 Uiso 1 1 calc R . .
C121 C 0.1605(5) 0.2642(4) 0.2020(4) 0.0423(10) Uani 1 1 d . . .
C122 C 0.1443(7) 0.1686(5) 0.1068(5) 0.0648(15) Uani 1 1 d . . .
H122 H 0.1749 0.0979 0.1144 0.078 Uiso 1 1 calc R . .
C123 C 0.0836(8) 0.1762(7) 0.0011(5) 0.082(2) Uani 1 1 d . . .
H123 H 0.0713 0.1106 -0.0603 0.098 Uiso 1 1 calc R . .
C124 C 0.0422(7) 0.2812(7) -0.0119(5) 0.082(2) Uani 1 1 d . . .
H124 H 0.0032 0.2874 -0.0825 0.099 Uiso 1 1 calc R . .
C125 C 0.0587(7) 0.3784(7) 0.0811(5) 0.0761(17) Uani 1 1 d . . .
H125 H 0.0301 0.4494 0.0723 0.091 Uiso 1 1 calc R . .
C126 C 0.1175(5) 0.3702(5) 0.1866(4) 0.0540(12) Uani 1 1 d . . .
H126 H 0.1284 0.4359 0.2478 0.065 Uiso 1 1 calc R . .
C211 C 0.6606(5) 0.1694(4) 0.2559(4) 0.0406(10) Uani 1 1 d . . .
C212 C 0.7280(5) 0.1443(4) 0.3525(4) 0.0461(10) Uani 1 1 d . . .
H212 H 0.7583 0.2051 0.4168 0.055 Uiso 1 1 calc R . .
C213 C 0.7501(5) 0.0290(4) 0.3529(5) 0.0538(12) Uani 1 1 d . . .
H213 H 0.7948 0.0128 0.4173 0.065 Uiso 1 1 calc R . .
C214 C 0.7053(6) -0.0615(4) 0.2573(5) 0.0621(14) Uani 1 1 d . . .
H214 H 0.7214 -0.1382 0.2580 0.074 Uiso 1 1 calc R . .
C215 C 0.6366(7) -0.0402(4) 0.1600(6) 0.0749(18) Uani 1 1 d . . .
H215 H 0.6073 -0.1014 0.0958 0.090 Uiso 1 1 calc R . .
C216 C 0.6131(6) 0.0747(4) 0.1613(5) 0.0613(14) Uani 1 1 d . . .
H216 H 0.5644 0.0896 0.0979 0.074 Uiso 1 1 calc R . .
C221 C 0.5787(5) 0.3204(3) 0.1136(3) 0.0387(10) Uani 1 1 d . . .
C222 C 0.4558(5) 0.3528(4) 0.0746(4) 0.0456(11) Uani 1 1 d . . .
H222 H 0.3917 0.3706 0.1240 0.055 Uiso 1 1 calc R . .
C223 C 0.4258(6) 0.3593(4) -0.0379(4) 0.0577(13) Uani 1 1 d . . .
H223 H 0.3415 0.3799 -0.0628 0.069 Uiso 1 1 calc R . .
C224 C 0.5184(7) 0.3357(5) -0.1103(4) 0.0662(16) Uani 1 1 d . . .
H224 H 0.4990 0.3405 -0.1850 0.079 Uiso 1 1 calc R . .
C225 C 0.6427(7) 0.3044(5) -0.0719(5) 0.0688(16) Uani 1 1 d . . .
H225 H 0.7070 0.2891 -0.1216 0.083 Uiso 1 1 calc R . .
C226 C 0.6743(6) 0.2950(5) 0.0378(4) 0.0573(13) Uani 1 1 d . . .
H226 H 0.7579 0.2721 0.0612 0.069 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0422(4) 0.0266(3) 0.0447(3) 0.0082(2) 0.0095(2) 0.0040(2)
I 0.0550(3) 0.0241(2) 0.0421(2) 0.01200(13) 0.00604(15) 0.01226(14)
P1 0.0399(6) 0.0227(5) 0.0433(6) 0.0097(4) 0.0067(5) 0.0037(4)
P2 0.0422(7) 0.0222(5) 0.0410(5) 0.0088(4) 0.0091(5) 0.0053(4)
C1 0.053(3) 0.037(2) 0.055(2) 0.0180(19) 0.015(2) 0.0143(19)
C2 0.095(4) 0.043(3) 0.057(3) 0.020(2) 0.029(3) 0.023(3)
C3 0.063(3) 0.032(2) 0.060(3) 0.0066(19) 0.024(2) -0.006(2)
C4 0.074(4) 0.033(2) 0.092(4) 0.024(3) -0.008(3) -0.006(2)
C5 0.048(3) 0.0259(19) 0.050(2) 0.0105(17) 0.0094(19) 0.0040(17)
C111 0.049(3) 0.0217(18) 0.053(2) 0.0122(16) 0.011(2) 0.0042(17)
C112 0.053(3) 0.036(2) 0.071(3) 0.019(2) 0.018(2) 0.012(2)
C113 0.078(4) 0.040(3) 0.088(4) 0.031(3) 0.027(3) 0.026(3)
C114 0.089(4) 0.027(2) 0.062(3) 0.013(2) 0.021(3) 0.009(2)
C115 0.069(3) 0.029(2) 0.063(3) 0.013(2) 0.008(2) -0.009(2)
C116 0.052(3) 0.028(2) 0.070(3) 0.017(2) 0.009(2) 0.0023(19)
C121 0.041(2) 0.039(2) 0.048(2) 0.0162(18) 0.0061(19) -0.0012(18)
C122 0.082(4) 0.054(3) 0.054(3) 0.010(2) 0.004(3) -0.003(3)
C123 0.104(5) 0.085(5) 0.047(3) 0.008(3) 0.007(3) -0.010(4)
C124 0.084(5) 0.111(6) 0.058(3) 0.042(4) -0.003(3) 0.001(4)
C125 0.077(4) 0.096(5) 0.071(4) 0.045(4) 0.008(3) 0.028(4)
C126 0.055(3) 0.055(3) 0.057(3) 0.023(2) 0.008(2) 0.013(2)
C211 0.045(3) 0.025(2) 0.055(3) 0.0116(18) 0.014(2) 0.0093(17)
C212 0.058(3) 0.033(2) 0.052(2) 0.0130(18) 0.013(2) 0.0138(19)
C213 0.058(3) 0.040(2) 0.070(3) 0.022(2) 0.009(2) 0.015(2)
C214 0.081(4) 0.028(2) 0.080(4) 0.013(2) 0.016(3) 0.016(2)
C215 0.112(5) 0.026(2) 0.077(4) 0.002(2) -0.005(3) 0.007(3)
C216 0.086(4) 0.026(2) 0.067(3) 0.009(2) -0.003(3) 0.004(2)
C221 0.055(3) 0.0237(19) 0.039(2) 0.0080(15) 0.0107(19) 0.0043(17)
C222 0.061(3) 0.028(2) 0.051(2) 0.0152(18) 0.010(2) 0.005(2)
C223 0.080(4) 0.041(3) 0.053(3) 0.020(2) -0.001(3) 0.005(2)
C224 0.109(5) 0.045(3) 0.043(3) 0.016(2) 0.008(3) -0.011(3)
C225 0.087(4) 0.066(3) 0.052(3) 0.009(3) 0.029(3) -0.004(3)
C226 0.063(3) 0.056(3) 0.055(3) 0.010(2) 0.020(2) 0.010(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1000005.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000005
_publ_contact_author_address
;
Laboratoire des Fluorures - UPRES-A 6010
Facult\'e des Sciences, Universit\'e du Maine, Avenue Olivier-Messiaen,
72085 LE MANS Cedex 9, FRANCE
;
_publ_contact_author_name 'Armel Le Bail'
_chemical_formula_moiety ?
_chemical_formula_sum 'F16 H3 O6 Sr5 V3'
_chemical_formula_weight 993.94
_chemical_melting_point ?
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 105.999(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 11.217(2)
_cell_length_b 8.1775(15)
_cell_length_c 19.887(4)
_cell_measurement_reflns_used 323
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 30.03
_cell_measurement_theta_min 2.00
_cell_volume 1753.4(5)
_computing_cell_refinement 'Bruker SMART'
_computing_data_collection 'Bruker SMART'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 298(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'normal-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0785
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 6596
_diffrn_reflns_theta_full 30.03
_diffrn_reflns_theta_max 30.03
_diffrn_reflns_theta_min 1.90
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 16.795
_exptl_absorpt_correction_T_max 0.5531
_exptl_absorpt_correction_T_min 0.0648
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details SADABS
_exptl_crystal_colour 'pale blue-green'
_exptl_crystal_density_diffrn 3.765
_exptl_crystal_density_meas 0
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description needle
_exptl_crystal_F_000 1816
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.04
_refine_diff_density_max 1.255
_refine_diff_density_min -1.079
_refine_diff_density_rms 0.215
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.927
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 284
_refine_ls_number_reflns 6596
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.927
_refine_ls_R_factor_all 0.0706
_refine_ls_R_factor_gt 0.0382
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0786
_refine_ls_wR_factor_ref 0.0835
_reflns_number_gt 4299
_reflns_number_total 6596
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M P2(1)/n
_cod_original_formula_sum 'Sr5 V3 F16 O6 H3'
_cod_database_code 1000005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.49726(5) 0.91552(6) 0.14705(3) 0.01030(10) Uani 1 1 d . . .
Sr2 Sr 0.13869(5) 0.91615(7) 0.14685(3) 0.01126(11) Uani 1 1 d . . .
Sr3 Sr 0.25820(5) 0.58876(7) 0.01760(3) 0.01111(11) Uani 1 1 d . . .
Sr4 Sr 0.83172(5) 1.15575(6) 0.17512(3) 0.01211(12) Uani 1 1 d . . .
Sr5 Sr 0.66419(5) 1.16609(6) 0.32846(3) 0.01197(12) Uani 1 1 d . . .
V1 V 0.57270(8) 0.41800(11) 0.17307(5) 0.00982(18) Uani 1 1 d . . .
V2 V 0.08398(9) 0.41537(12) 0.15922(5) 0.01138(19) Uani 1 1 d . . .
V3 V 0.75848(9) 0.92210(12) 0.02339(5) 0.0120(2) Uani 1 1 d . . .
F1 F 0.3049(3) 0.7748(4) 0.11534(16) 0.0153(7) Uani 1 1 d . . .
F2 F 0.6849(3) 0.9238(4) 0.10740(17) 0.0182(7) Uani 1 1 d . . .
F3 F 0.6077(3) 0.6509(3) 0.18694(18) 0.0159(7) Uani 1 1 d . . .
F4 F 0.0792(3) 0.6460(4) 0.18381(17) 0.0150(7) Uani 1 1 d . . .
F5 F 0.9049(3) 0.8966(4) 0.10573(16) 0.0149(7) Uani 1 1 d . . .
F6 F 0.7705(3) 1.1522(4) 0.04541(16) 0.0171(8) Uani 1 1 d . . .
F7 F 0.7633(3) 1.1883(4) 0.46767(17) 0.0200(8) Uani 1 1 d . . .
F8 F 0.6051(3) 0.1825(3) 0.18918(18) 0.0177(7) Uani 1 1 d . . .
F9 F 0.6924(3) 0.4170(4) 0.11829(18) 0.0201(7) Uani 1 1 d . . .
F10 F 0.7407(3) 0.4171(4) 0.25300(19) 0.0276(8) Uani 1 1 d . . .
F11 F 0.5155(3) 0.4219(4) 0.25556(17) 0.0219(8) Uani 1 1 d . . .
F12 F -0.0364(3) 0.4061(4) 0.22369(17) 0.0154(7) Uani 1 1 d . . .
F13 F -0.0774(3) 0.4721(4) 0.09205(17) 0.0189(8) Uani 1 1 d . . .
F14 F 0.0381(3) 0.1885(4) 0.14929(17) 0.0167(8) Uani 1 1 d . . .
F15 F 0.2144(3) 0.3756(4) 0.23846(18) 0.0247(9) Uani 1 1 d . . .
F16 F 0.5983(3) 0.9395(4) -0.03640(17) 0.0209(8) Uani 1 1 d . . .
O1 O 0.3308(5) 1.1260(6) 0.1700(3) 0.0170(10) Uani 1 1 d . . .
H01 H 0.334(8) 1.130(9) 0.200(4) 0.03(3) Uiso 1 1 d . . .
O2 O 0.4771(5) 0.7116(6) 0.0282(3) 0.0214(11) Uani 1 1 d . . .
H02 H 0.496(9) 0.733(11) 0.007(5) 0.07(4) Uiso 1 1 d . . .
O3 O 0.0495(4) 0.7207(5) 0.0298(2) 0.0207(10) Uani 1 1 d . . .
H03 H 0.006(9) 0.680(11) 0.044(5) 0.10(4) Uiso 1 1 d . . .
O4 O 0.4461(4) 0.4225(5) 0.1119(2) 0.0181(9) Uani 1 1 d . . .
O5 O 0.1631(4) 0.4248(5) 0.0991(2) 0.0162(9) Uani 1 1 d . . .
O6 O 0.8434(4) 0.9260(5) -0.03479(19) 0.0146(9) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0105(3) 0.0084(2) 0.0119(3) -0.0003(2) 0.00308(19) -0.0001(2)
Sr2 0.0091(3) 0.0089(2) 0.0150(3) 0.0004(2) 0.0020(2) 0.0001(2)
Sr3 0.0124(3) 0.0075(2) 0.0129(3) -0.0012(2) 0.0026(2) -0.0006(2)
Sr4 0.0117(3) 0.0119(2) 0.0125(3) 0.0001(2) 0.0028(2) -0.0007(2)
Sr5 0.0118(3) 0.0111(3) 0.0128(3) -0.0001(2) 0.0031(2) -0.0004(2)
V1 0.0104(5) 0.0068(4) 0.0116(5) 0.0006(4) 0.0019(4) 0.0004(4)
V2 0.0095(5) 0.0079(4) 0.0164(5) -0.0012(4) 0.0030(4) 0.0006(4)
V3 0.0164(5) 0.0082(4) 0.0101(5) 0.0010(4) 0.0016(4) 0.0000(4)
F1 0.0129(18) 0.0096(17) 0.0224(18) -0.0049(14) 0.0033(14) -0.0033(13)
F2 0.0170(19) 0.0225(18) 0.0191(18) -0.0059(16) 0.0119(15) -0.0061(16)
F3 0.0176(19) 0.0067(14) 0.0228(19) -0.0007(14) 0.0044(15) -0.0007(13)
F4 0.0137(19) 0.0118(16) 0.0192(19) -0.0028(14) 0.0037(15) -0.0033(14)
F5 0.0098(17) 0.0180(17) 0.0131(16) 0.0021(14) -0.0034(13) -0.0005(14)
F6 0.032(2) 0.0048(15) 0.0151(18) 0.0023(13) 0.0079(16) 0.0006(15)
F7 0.028(2) 0.0088(16) 0.022(2) 0.0001(14) 0.0044(16) -0.0012(14)
F8 0.018(2) 0.0068(15) 0.026(2) -0.0008(14) 0.0021(15) 0.0014(13)
F9 0.0156(18) 0.0221(18) 0.0258(19) -0.0074(17) 0.0110(15) -0.0042(16)
F10 0.0136(19) 0.037(2) 0.023(2) -0.0095(18) -0.0101(14) 0.0036(18)
F11 0.026(2) 0.0263(19) 0.0157(18) -0.0010(16) 0.0098(15) -0.0054(17)
F12 0.0184(18) 0.0151(16) 0.0157(17) 0.0000(15) 0.0098(14) -0.0023(15)
F13 0.0121(19) 0.0255(19) 0.0159(18) -0.0045(15) -0.0015(15) 0.0048(15)
F14 0.017(2) 0.0091(16) 0.027(2) -0.0008(14) 0.0100(16) -0.0021(14)
F15 0.024(2) 0.024(2) 0.021(2) -0.0021(15) -0.0029(17) 0.0046(16)
F16 0.021(2) 0.021(2) 0.0176(18) 0.0003(15) 0.0008(15) -0.0018(15)
O1 0.016(2) 0.021(2) 0.015(3) -0.0033(19) 0.005(2) -0.0016(17)
O2 0.016(3) 0.026(3) 0.022(3) -0.001(2) 0.006(2) -0.0053(19)
O3 0.017(2) 0.020(3) 0.025(3) 0.0027(19) 0.007(2) 0.0011(19)
O4 0.015(2) 0.018(2) 0.017(2) 0.0028(18) -0.0019(17) 0.0027(19)
O5 0.016(2) 0.014(2) 0.022(2) 0.0031(18) 0.0098(18) -0.0004(18)
O6 0.019(2) 0.013(2) 0.014(2) 0.0020(17) 0.0087(17) 0.0074(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1000006.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000006
loop_
_publ_author_name
'Armel Le Bail'
_publ_contact_author_address
;
Laboratoire des Fluorures - UPRES-A 6010
Facult\'e des Sciences, Universit\'e du Maine, Avenue Olivier-Messiaen,
72085 LE MANS Cedex 9, FRANCE
;
_publ_contact_author_name 'Le Bail, Armel'
_journal_name_full 'Personal Communication to COD'
_chemical_formula_sum 'C22 H25 Cl N2 O8'
_chemical_formula_weight 480.89
_chemical_name_common 'tetracycline hydrochloride'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 10.9300(9)
_cell_length_b 12.7162(11)
_cell_length_c 15.7085(13)
_cell_measurement_reflns_used 6452
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 29.20
_cell_measurement_theta_min 2.51
_cell_volume 2183.3(3)
_computing_cell_refinement 'local programs'
_computing_data_collection 'Siemens SMART'
_computing_data_reduction 'Siemens SAINT'
_computing_molecular_graphics 'Siemens SHELXTL'
_computing_publication_material 'SHELXTL and local programs'
_computing_structure_refinement 'Siemens SHELXTL'
_computing_structure_solution 'Siemens SHELXTL'
_diffrn_ambient_temperature 150(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type 'Siemens SMART CCD diffractometer'
_diffrn_measurement_method '\w rotation with narrow frames'
_diffrn_radiation_monochromator 'silicon 111'
_diffrn_radiation_source 'Daresbury SRS station 9.8'
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.6883
_diffrn_reflns_av_R_equivalents 0.0468
_diffrn_reflns_av_sigmaI/netI 0.0794
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 4
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 8955
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 29.26
_diffrn_reflns_theta_min 2.20
_diffrn_standards_decay_% 15
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.228
_exptl_absorpt_correction_type none
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.463
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 1008
_exptl_crystal_size_max 0.04
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.02
_refine_diff_density_max 0.572
_refine_diff_density_min -0.240
_refine_diff_density_rms 0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.02(8)
_refine_ls_extinction_coef 0.0038(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 0.969
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 399
_refine_ls_number_reflns 4915
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.969
_refine_ls_R_factor_all 0.0633
_refine_ls_R_factor_gt 0.0502
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1116
_refine_ls_wR_factor_ref 0.1161
_reflns_number_gt 3937
_reflns_number_total 4915
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M P2(1)2(1)2(1)
_cod_database_code 1000006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.92963(7) 0.41939(6) -0.00197(4) 0.01949(17) Uani 1 1 d . . .
O1 O 0.0086(3) 0.3656(3) 0.43967(14) 0.0392(7) Uani 1 1 d . . .
H1 H 0.039(4) 0.433(4) 0.435(2) 0.047(13) Uiso 1 1 d . . .
O6 O 0.1453(2) 0.46012(16) 0.12979(12) 0.0194(5) Uani 1 1 d . . .
H6 H 0.086(4) 0.449(3) 0.088(2) 0.045(12) Uiso 1 1 d . . .
O11 O 0.7514(2) 0.64335(19) 0.07408(14) 0.0268(5) Uani 1 1 d . . .
O13 O 0.3634(2) 0.71743(18) 0.18883(13) 0.0250(5) Uani 1 1 d . . .
O14 O 0.5800(2) 0.60174(18) 0.29547(12) 0.0212(5) Uani 1 1 d . . .
H14 H 0.565(4) 0.614(3) 0.338(2) 0.033(11) Uiso 1 1 d . . .
O15 O 0.3506(2) 0.60822(17) 0.35612(12) 0.0198(5) Uani 1 1 d . . .
H15 H 0.283(4) 0.580(4) 0.385(2) 0.045(12) Uiso 1 1 d . . .
O17 O 0.1647(2) 0.50211(18) 0.38835(12) 0.0234(5) Uani 1 1 d . . .
O19 O 0.6623(3) 0.81863(18) 0.04211(13) 0.0269(6) Uani 1 1 d . . .
H19 H 0.734(5) 0.757(4) 0.055(3) 0.061(14) Uiso 1 1 d . . .
N10 N 0.7465(3) 0.4488(2) 0.14281(16) 0.0193(6) Uani 1 1 d . . .
H10 H 0.793(4) 0.464(3) 0.100(2) 0.035(11) Uiso 1 1 d . . .
N19 N 0.4694(3) 0.8551(2) 0.08138(17) 0.0288(7) Uani 1 1 d . . .
H19A H 0.475(4) 0.921(3) 0.058(2) 0.034(10) Uiso 1 1 d . . .
H19B H 0.408(4) 0.833(4) 0.112(2) 0.049(14) Uiso 1 1 d . . .
C1 C 0.0207(3) 0.3204(3) 0.36224(18) 0.0272(8) Uani 1 1 d . . .
C2 C -0.0525(4) 0.2345(3) 0.3435(2) 0.0314(9) Uani 1 1 d . . .
H2 H -0.111(3) 0.211(3) 0.388(2) 0.026(9) Uiso 1 1 d . . .
C3 C -0.0436(4) 0.1888(3) 0.2657(2) 0.0302(8) Uani 1 1 d . . .
H3 H -0.084(4) 0.134(3) 0.253(2) 0.040(12) Uiso 1 1 d . . .
C4 C 0.0378(3) 0.2253(3) 0.2036(2) 0.0240(7) Uani 1 1 d . . .
H4 H 0.038(3) 0.189(3) 0.148(2) 0.028(9) Uiso 1 1 d . . .
C5 C 0.1113(3) 0.3105(2) 0.22057(18) 0.0183(7) Uani 1 1 d . . .
C6 C 0.1962(3) 0.3609(2) 0.15436(17) 0.0178(7) Uani 1 1 d . . .
C7 C 0.3178(3) 0.3872(2) 0.19906(16) 0.0145(6) Uani 1 1 d . . .
H7 H 0.337(4) 0.318(3) 0.222(2) 0.028(9) Uiso 1 1 d . . .
C8 C 0.4148(3) 0.4314(2) 0.13903(16) 0.0170(6) Uani 1 1 d . . .
H8A H 0.378(4) 0.486(3) 0.107(2) 0.035(10) Uiso 1 1 d . . .
H8B H 0.444(3) 0.378(3) 0.1001(19) 0.025(9) Uiso 1 1 d . . .
C9 C 0.5241(3) 0.4766(2) 0.18811(16) 0.0141(6) Uani 1 1 d . . .
H9 H 0.554(3) 0.423(3) 0.2292(18) 0.020(8) Uiso 1 1 d . . .
C10 C 0.6283(3) 0.5041(2) 0.12622(17) 0.0156(6) Uani 1 1 d . . .
H10A H 0.615(3) 0.482(2) 0.0715(17) 0.007(7) Uiso 1 1 d . . .
C11 C 0.6526(3) 0.6204(2) 0.11090(16) 0.0180(6) Uani 1 1 d . . .
C12 C 0.5579(3) 0.6923(2) 0.12673(16) 0.0170(6) Uani 1 1 d . . .
C13 C 0.4588(3) 0.6663(2) 0.18199(15) 0.0171(7) Uani 1 1 d . . .
C14 C 0.4828(3) 0.5705(2) 0.24083(15) 0.0150(6) Uani 1 1 d . . .
C15 C 0.3690(3) 0.5439(2) 0.29061(15) 0.0158(6) Uani 1 1 d . . .
C16 C 0.2940(3) 0.4624(2) 0.27178(16) 0.0149(6) Uani 1 1 d . . .
C17 C 0.1867(3) 0.4446(2) 0.32353(16) 0.0184(7) Uani 1 1 d . . .
C18 C 0.1060(3) 0.3578(3) 0.30253(17) 0.0187(7) Uani 1 1 d . . .
C19 C 0.5622(3) 0.7911(2) 0.08265(16) 0.0204(7) Uani 1 1 d . . .
C20 C 0.2161(4) 0.2919(3) 0.0769(2) 0.0246(8) Uani 1 1 d . . .
H20A H 0.135(3) 0.284(3) 0.0479(18) 0.015(8) Uiso 1 1 d . . .
H20B H 0.245(4) 0.225(4) 0.090(2) 0.038(11) Uiso 1 1 d . . .
H20C H 0.259(3) 0.329(3) 0.034(2) 0.025(9) Uiso 1 1 d . . .
C21 C 0.7318(4) 0.3324(3) 0.1384(2) 0.0259(8) Uani 1 1 d . . .
H21A H 0.688(4) 0.311(3) 0.184(2) 0.041(11) Uiso 1 1 d . . .
H21B H 0.810(4) 0.303(3) 0.1312(19) 0.019(9) Uiso 1 1 d . . .
H21C H 0.698(3) 0.321(3) 0.085(2) 0.028(10) Uiso 1 1 d . . .
C22 C 0.8096(4) 0.4811(3) 0.2228(2) 0.0308(9) Uani 1 1 d . . .
H22A H 0.820(3) 0.559(3) 0.223(2) 0.028(9) Uiso 1 1 d . . .
H22B H 0.885(4) 0.458(4) 0.222(2) 0.039(12) Uiso 1 1 d . . .
H22C H 0.761(4) 0.457(3) 0.269(2) 0.030(10) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0148(4) 0.0225(3) 0.0212(3) 0.0011(3) 0.0017(3) -0.0031(3)
O1 0.0359(18) 0.0553(19) 0.0265(11) 0.0003(11) 0.0098(10) -0.0166(16)
O6 0.0161(13) 0.0172(11) 0.0248(10) 0.0008(8) -0.0052(9) 0.0042(11)
O11 0.0167(14) 0.0226(12) 0.0412(11) 0.0072(10) 0.0086(10) -0.0041(11)
O13 0.0229(15) 0.0233(12) 0.0288(10) 0.0014(9) 0.0041(9) 0.0096(12)
O14 0.0140(13) 0.0322(13) 0.0174(9) -0.0005(8) -0.0032(8) -0.0055(11)
O15 0.0154(13) 0.0240(12) 0.0200(9) -0.0047(8) 0.0013(8) 0.0000(11)
O17 0.0180(13) 0.0292(12) 0.0229(9) -0.0026(9) 0.0037(8) 0.0002(12)
O19 0.0310(16) 0.0199(12) 0.0297(11) 0.0052(9) -0.0002(10) -0.0075(13)
N10 0.0132(15) 0.0194(13) 0.0254(11) 0.0042(10) 0.0046(10) -0.0001(12)
N19 0.038(2) 0.0166(14) 0.0319(14) 0.0069(11) -0.0021(13) 0.0056(15)
C1 0.020(2) 0.0351(19) 0.0262(14) 0.0090(13) 0.0011(13) -0.0004(17)
C2 0.017(2) 0.041(2) 0.0364(16) 0.0125(15) -0.0011(14) -0.0087(19)
C3 0.017(2) 0.0267(19) 0.0466(18) 0.0057(15) -0.0042(14) -0.0080(19)
C4 0.013(2) 0.0218(17) 0.0373(16) -0.0007(13) -0.0020(13) 0.0003(15)
C5 0.0084(18) 0.0178(15) 0.0287(13) 0.0034(11) -0.0015(11) 0.0039(14)
C6 0.0169(18) 0.0154(14) 0.0211(12) -0.0015(10) -0.0004(11) 0.0025(14)
C7 0.0061(16) 0.0135(14) 0.0237(12) -0.0006(10) 0.0003(10) 0.0009(13)
C8 0.0124(17) 0.0177(15) 0.0209(11) -0.0034(11) 0.0022(11) 0.0008(15)
C9 0.0079(16) 0.0132(14) 0.0211(11) 0.0015(10) 0.0011(10) 0.0007(13)
C10 0.0074(16) 0.0173(15) 0.0220(12) 0.0011(11) -0.0008(10) 0.0014(14)
C11 0.0153(18) 0.0184(15) 0.0202(12) 0.0031(11) -0.0013(11) -0.0003(15)
C12 0.0172(18) 0.0133(13) 0.0206(12) 0.0006(9) -0.0011(11) -0.0003(15)
C13 0.018(2) 0.0167(14) 0.0161(11) -0.0034(10) -0.0013(11) 0.0002(15)
C14 0.0119(16) 0.0151(14) 0.0181(11) -0.0005(10) -0.0024(10) -0.0015(14)
C15 0.0135(17) 0.0170(15) 0.0170(11) 0.0015(10) -0.0036(10) 0.0046(14)
C16 0.0123(17) 0.0153(14) 0.0172(11) 0.0024(10) -0.0009(10) 0.0040(14)
C17 0.0151(18) 0.0210(16) 0.0190(12) 0.0038(10) -0.0009(10) 0.0052(15)
C18 0.0111(18) 0.0209(16) 0.0240(13) 0.0045(11) -0.0007(11) 0.0031(14)
C19 0.026(2) 0.0143(14) 0.0209(12) 0.0000(10) -0.0036(12) -0.0055(17)
C20 0.019(2) 0.0250(19) 0.0299(15) -0.0109(13) 0.0012(13) -0.0014(18)
C21 0.024(2) 0.0177(17) 0.0366(17) 0.0046(13) 0.0117(15) 0.0050(17)
C22 0.017(2) 0.038(2) 0.0367(18) 0.0019(15) -0.0056(15) 0.002(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1000007.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000007
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 1 atm
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.86600
_cell_angle_gamma 90.00000
_cell_length_a 9.73970
_cell_length_b 8.91740
_cell_length_c 5.25030
_cell_volume 438.631
_database_code_amcsd 0004495
_diffrn_ambient_pressure 100
_exptl_crystal_density_diffrn 3.279
_cod_original_sg_symbol_H-M C2/c
_cod_original_formula_sum 'Ca Mg Si2 O6'
_cod_database_code 1000007
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Mg Mg 0.00000 0.90808 0.25000 Uiso 0.00393
Ca Ca 0.00000 0.30148 0.25000 Uiso 0.00823
Si Si 0.28619 0.09319 0.22936 Uiso 0.00431
O1 O 0.11554 0.08690 0.14186 Uiso 0.00697
O2 O 0.36094 0.25019 0.31776 Uiso 0.00785
O3 O 0.35073 0.01744 0.99543 Uiso 0.00709
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004495
|
1000008.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000008
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 0.13 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.85100
_cell_angle_gamma 90.00000
_cell_length_a 9.73770
_cell_length_b 8.91510
_cell_length_c 5.24940
_cell_volume 438.386
_database_code_amcsd 0004496
_diffrn_ambient_pressure 1.3e+05
_exptl_crystal_density_diffrn 3.281
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000008
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.90811 0.25000 0.00583
CaM2 0.00000 0.30167 0.25000 0.01039
SiT 0.28615 0.09324 0.22913 0.00646
O1 0.11566 0.08721 0.14245 0.00950
O2 0.36112 0.25050 0.31808 0.01013
O3 0.35099 0.01778 0.99527 0.00874
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004496
|
1000009.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000009
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 2.32 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.60600
_cell_angle_gamma 90.00000
_cell_length_a 9.68080
_cell_length_b 8.84880
_cell_length_c 5.21800
_cell_volume 430.513
_database_code_amcsd 0004497
_diffrn_ambient_pressure 2.32e+06
_exptl_crystal_density_diffrn 3.341
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000009
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.90867 0.25000 0.00469
CaM2 0.00000 0.30270 0.25000 0.00912
SiT 0.28626 0.09370 0.22834 0.00545
O1 0.11547 0.08705 0.14258 0.00785
O2 0.36079 0.25183 0.31872 0.00899
O3 0.35156 0.01943 0.99227 0.00760
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004497
|
1000010.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000010
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 4.22 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.42100
_cell_angle_gamma 90.00000
_cell_length_a 9.63410
_cell_length_b 8.79480
_cell_length_c 5.19260
_cell_volume 424.129
_database_code_amcsd 0004498
_diffrn_ambient_pressure 4.22e+06
_exptl_crystal_density_diffrn 3.391
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000010
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.90951 0.25000 0.00621
CaM2 0.00000 0.30368 0.25000 0.01077
SiT 0.28618 0.09426 0.22772 0.00747
O1 0.11512 0.08768 0.14162 0.00975
O2 0.36057 0.25337 0.31985 0.01140
O3 0.35221 0.02031 0.99045 0.00975
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004498
|
1000011.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000011
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 5.11 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.33700
_cell_angle_gamma 90.00000
_cell_length_a 9.61350
_cell_length_b 8.76950
_cell_length_c 5.18130
_cell_volume 421.256
_database_code_amcsd 0004499
_diffrn_ambient_pressure 5.11e+06
_exptl_crystal_density_diffrn 3.414
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000011
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.90961 0.25000 0.00481
CaM2 0.00000 0.30411 0.25000 0.00849
Si 0.28607 0.09451 0.22734 0.00595
O1 0.11566 0.08821 0.14191 0.00811
O2 0.35967 0.25385 0.31975 0.00849
O3 0.35316 0.02091 0.99051 0.00836
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004499
|
1000012.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000012
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 7.08 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.20300
_cell_angle_gamma 90.00000
_cell_length_a 9.57310
_cell_length_b 8.71970
_cell_length_c 5.15800
_cell_volume 415.493
_database_code_amcsd 0004500
_diffrn_ambient_pressure 7.08e+06
_exptl_crystal_density_diffrn 3.462
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000012
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.90984 0.25000 0.00507
CaM2 0.00000 0.30480 0.25000 0.00899
Si 0.28616 0.09503 0.22743 0.00608
O1 0.11519 0.08817 0.14212 0.00785
O2 0.35924 0.25493 0.32145 0.00912
O3 0.35263 0.02196 0.98889 0.00874
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004500
|
1000013.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000013
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 8.01 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.14800
_cell_angle_gamma 90.00000
_cell_length_a 9.55570
_cell_length_b 8.69510
_cell_length_c 5.14740
_cell_volume 412.826
_database_code_amcsd 0004501
_diffrn_ambient_pressure 8.01e+06
_exptl_crystal_density_diffrn 3.484
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000013
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.90998 0.25000 0.00519
CaM2 0.00000 0.30528 0.25000 0.00925
Si 0.28595 0.09523 0.22701 0.00646
O1 0.11494 0.08890 0.14173 0.00874
O2 0.35903 0.25554 0.32144 0.00975
O3 0.35425 0.02211 0.98887 0.00823
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004501
|
1000014.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000014
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 8.88 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.10600
_cell_angle_gamma 90.00000
_cell_length_a 9.53910
_cell_length_b 8.67520
_cell_length_c 5.13850
_cell_volume 410.536
_database_code_amcsd 0004502
_diffrn_ambient_pressure 8.88e+06
_exptl_crystal_density_diffrn 3.504
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000014
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.91042 0.25000 0.00519
CaM2 0.00000 0.30559 0.25000 0.00874
Si 0.28632 0.09520 0.22734 0.00633
O1 0.11525 0.08839 0.14192 0.00735
O2 0.35930 0.25638 0.32204 0.00899
O3 0.35290 0.02239 0.98742 0.00849
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004502
|
1000015.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000015
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 9.50 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.06700
_cell_angle_gamma 90.00000
_cell_length_a 9.52700
_cell_length_b 8.65870
_cell_length_c 5.13060
_cell_volume 408.681
_database_code_amcsd 0004503
_diffrn_ambient_pressure 9.5e+06
_exptl_crystal_density_diffrn 3.520
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000015
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.91060 0.25000 0.00494
CaM2 0.00000 0.30588 0.25000 0.00887
Si 0.28614 0.09547 0.22733 0.00633
O1 0.11520 0.08809 0.14222 0.00823
O2 0.35914 0.25645 0.32137 0.00861
O3 0.35342 0.02336 0.98756 0.00823
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004503
|
1000016.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000016
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;
The crystal structure of diopside at pressure to 10 GPa
Sample: P = 10.16 GPa
;
_journal_name_full 'American Mineralogist'
_journal_page_first 177
_journal_page_last 186
_journal_paper_doi 10.2138/am.2008.2684
_journal_volume 93
_journal_year 2008
_chemical_compound_source 'DeKalb, New York'
_chemical_formula_structural CaMg(Si2O6)
_chemical_formula_sum 'Ca Mg O6 Si2'
_chemical_name_mineral Diopside
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00000
_cell_angle_beta 105.03300
_cell_angle_gamma 90.00000
_cell_length_a 9.51640
_cell_length_b 8.64490
_cell_length_c 5.12460
_cell_volume 407.164
_database_code_amcsd 0004504
_diffrn_ambient_pressure 1.016e+07
_exptl_crystal_density_diffrn 3.533
_cod_original_sg_symbol_H-M C2/c
_cod_database_code 1000016
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.91075 0.25000 0.00557
CaM2 0.00000 0.30587 0.25000 0.00849
Si 0.28610 0.09554 0.22718 0.00595
O1 0.11538 0.08832 0.14178 0.00722
O2 0.35921 0.25714 0.32226 0.00861
O3 0.35409 0.02340 0.98725 0.00849
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004504
|
1000017.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000017
loop_
_publ_author_name
'Tsirelson, V G'
'Antipin, M Y'
'Gerr, R G'
'Ozerov, R P'
'Struchkov, Y T'
_publ_section_title
;
Ruby structure peculiarities derived from X-ray data. Localization of
chromium atoms and electron deformation density
;
_journal_coden_ASTM PSSABA
_journal_name_full
;
Physica Status Solidi, Sectio A: Applied Research
;
_journal_page_first 425
_journal_page_last 433
_journal_paper_doi 10.1002/pssa.2210870204
_journal_volume 87
_journal_year 1985
_chemical_formula_structural 'Al2 O3'
_chemical_formula_sum 'Al2 O3'
_chemical_name_mineral Corundum
_chemical_name_systematic 'Aluminium oxide'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_audit_creation_date 102-05-16
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 4.7606(5)
_cell_length_b 4.7606(5)
_cell_length_c 12.994(1)
_cell_volume 255.0
_refine_ls_R_factor_all 0.063
_cod_original_sg_symbol_H-M 'R -3 c'
_cod_database_code 1000017
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
O1 O2- 18 e 0.69365(3) 0. 0.25 1. 0 d
Al1 Al3+ 12 c 0. 0. 0.35217(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
O2- -2.000
Al3+ 3.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8164808
|
1000018.cif
|
#------------------------------------------------------------------------------
#$Date: 2022-09-14 18:21:52 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000018
loop_
_publ_author_name
'Mondal, Swastik'
'Mukherjee, Monika'
'Roy, Arnab'
'Mukherjee, Debabrata'
'Helliwell, Madeleine'
_publ_section_title
;
(1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol:
a supramolecular framework built from O-H...O hydrogen bonds
;
_journal_coeditor_code SK1554
_journal_issue 8
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first o474
_journal_page_last o476
_journal_paper_doi 10.1107/S0108270102010843
_journal_volume 58
_journal_year 2002
_chemical_formula_moiety 'C13 H22 O3'
_chemical_formula_sum 'C13 H22 O3'
_chemical_formula_weight 226.31
_chemical_melting_point 453
_chemical_name_systematic
;
(1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol
;
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL97
_cell_angle_alpha 82.470(10)
_cell_angle_beta 77.560(10)
_cell_angle_gamma 89.460(10)
_cell_formula_units_Z 4
_cell_length_a 9.812(2)
_cell_length_b 11.1410(10)
_cell_length_c 11.443(2)
_cell_measurement_reflns_used 18
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 8.1
_cell_measurement_theta_min 6.9
_cell_volume 1210.8(3)
_computing_cell_refinement 'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1995) and WinGX (Farrugia, 1999)'
_computing_publication_material 'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'MULTAN-88 (Debaerdemaeker et al., 1988)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Rigaku AFC-5R'
_diffrn_measurement_method \w/2\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71070
_diffrn_reflns_av_R_equivalents 0.015
_diffrn_reflns_av_sigmaI/netI 0.039
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 4499
_diffrn_reflns_theta_full 25.00
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 1.84
_diffrn_standards_decay_% -1.09
_diffrn_standards_interval_count 150
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.086
_exptl_absorpt_correction_type none
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.241
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description block
_exptl_crystal_F_000 496
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_min 0.3
_refine_diff_density_max 0.24
_refine_diff_density_min -0.21
_refine_ls_extinction_coef none
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.101
_refine_ls_hydrogen_treatment noref
_refine_ls_matrix_type full
_refine_ls_number_parameters 299
_refine_ls_number_reflns 4259
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.101
_refine_ls_R_factor_all 0.094
_refine_ls_R_factor_gt 0.054
_refine_ls_shift/su_max 0.014
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.9623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.132
_refine_ls_wR_factor_ref 0.156
_reflns_number_gt 2972
_reflns_number_total 4259
_reflns_threshold_expression I>2\s(I)
_cod_duplicate_entry 2012894
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_melting_point' value '453K' was changed to '453' - the
value should be numeric and without a unit designator.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_database_code 1000018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1A 0.7141(3) 0.2593(2) 0.9184(2) 0.0303(6) Uani d . 1 C
C2A 0.6901(3) 0.2018(2) 0.8106(2) 0.0336(6) Uani d . 1 C
H2A 0.7796 0.1978 0.7535 0.040 Uiso calc R 1 H
C3A 0.6296(3) 0.0742(3) 0.8510(3) 0.0410(7) Uani d . 1 C
H3A1 0.6222 0.0370 0.7806 0.049 Uiso calc R 1 H
H3A2 0.5363 0.0784 0.9002 0.049 Uiso calc R 1 H
C4A 0.7192(3) -0.0050(2) 0.9236(3) 0.0383(7) Uani d . 1 C
H4A1 0.6725 -0.0828 0.9531 0.046 Uiso calc R 1 H
H4A2 0.8078 -0.0191 0.8709 0.046 Uiso calc R 1 H
C5A 0.7465(3) 0.0526(2) 1.0304(2) 0.0306(6) Uani d . 1 C
H5A 0.6579 0.0596 1.0880 0.037 Uiso calc R 1 H
C6A 0.8121(3) 0.1796(2) 0.9847(2) 0.0281(6) Uani d . 1 C
C7A 0.8437(3) 0.2627(3) 1.0796(2) 0.0383(7) Uani d . 1 C
C8A 0.7786(3) 0.3848(3) 1.0373(3) 0.0409(7) Uani d . 1 C
H8A 0.8228 0.4562 1.0561 0.049 Uiso calc R 1 H
C9A 0.6201(3) 0.3799(3) 1.0801(3) 0.0490(8) Uani d . 1 C
H9A1 0.5797 0.4578 1.0608 0.059 Uiso calc R 1 H
H9A2 0.5926 0.3545 1.1664 0.059 Uiso calc R 1 H
C10A 0.5768(3) 0.2844(3) 1.0080(3) 0.0396(7) Uani d . 1 C
H10A 0.5062 0.3157 0.9651 0.048 Uiso calc R 1 H
H10B 0.5408 0.2113 1.0610 0.048 Uiso calc R 1 H
C11A 0.7907(3) 0.3824(2) 0.9017(2) 0.0363(7) Uani d . 1 C
H11A 0.8866 0.3808 0.8573 0.044 Uiso calc R 1 H
H11B 0.7417 0.4481 0.8651 0.044 Uiso calc R 1 H
C12A 1.0010(3) 0.2824(3) 1.0680(3) 0.0561(9) Uani d . 1 C
H12A 1.0422 0.3190 0.9875 0.084 Uiso calc R 1 H
H12B 1.0435 0.2058 1.0843 0.084 Uiso calc R 1 H
H12C 1.0156 0.3345 1.1248 0.084 Uiso calc R 1 H
C13A 0.7803(4) 0.2134(3) 1.2117(3) 0.0587(10) Uani d . 1 C
H13A 0.6836 0.1927 1.2200 0.088 Uiso calc R 1 H
H13B 0.7882 0.2742 1.2623 0.088 Uiso calc R 1 H
H13C 0.8294 0.1426 1.2355 0.088 Uiso calc R 1 H
O1A 0.59473(19) 0.2694(2) 0.74991(18) 0.0453(5) Uani d . 1 O
H1A 0.6369 0.3255 0.7029 0.068 Uiso calc R 1 H
O2A 0.84002(19) -0.01982(17) 1.08956(18) 0.0385(5) Uani d . 1 O
H2A1 0.7973 -0.0787 1.1316 0.058 Uiso calc R 1 H
O3A 0.93661(17) 0.16502(17) 0.89587(15) 0.0319(4) Uani d . 1 O
H3A 0.9861 0.1147 0.9245 0.048 Uiso calc R 1 H
C1B 0.7940(3) 0.6323(2) 0.5335(2) 0.0300(6) Uani d . 1 C
C2B 0.8156(3) 0.5029(2) 0.5043(2) 0.0330(6) Uani d . 1 C
H2B 0.9074 0.4977 0.4509 0.040 Uiso calc R 1 H
C3B 0.7034(3) 0.4690(2) 0.4412(3) 0.0359(6) Uani d . 1 C
H3B1 0.6133 0.4672 0.4967 0.043 Uiso calc R 1 H
H3B2 0.7205 0.3884 0.4186 0.043 Uiso calc R 1 H
C4B 0.6993(3) 0.5582(3) 0.3280(3) 0.0396(7) Uani d . 1 C
H4B1 0.7835 0.5499 0.2673 0.048 Uiso calc R 1 H
H4B2 0.6203 0.5372 0.2956 0.048 Uiso calc R 1 H
C5B 0.6875(3) 0.6889(2) 0.3516(2) 0.0313(6) Uani d . 1 C
H5B 0.5961 0.6992 0.4039 0.038 Uiso calc R 1 H
C6B 0.8003(2) 0.7213(2) 0.4158(2) 0.0280(6) Uani d . 1 C
C7B 0.7980(3) 0.8496(2) 0.4626(3) 0.0362(7) Uani d . 1 C
C8B 0.8150(3) 0.8138(3) 0.5955(3) 0.0426(7) Uani d . 1 C
H8B 0.8596 0.8772 0.6269 0.051 Uiso calc R 1 H
C9B 0.6780(3) 0.7643(3) 0.6783(3) 0.0531(9) Uani d . 1 C
H9B1 0.6023 0.8200 0.6727 0.064 Uiso calc R 1 H
H9B2 0.6867 0.7480 0.7617 0.064 Uiso calc R 1 H
C10B 0.6553(3) 0.6465(3) 0.6274(3) 0.0387(7) Uani d . 1 C
H10C 0.5762 0.6530 0.5887 0.046 Uiso calc R 1 H
H10D 0.6393 0.5781 0.6909 0.046 Uiso calc R 1 H
C11B 0.8977(3) 0.6965(3) 0.5892(2) 0.0391(7) Uani d . 1 C
H11C 0.9049 0.6565 0.6682 0.047 Uiso calc R 1 H
H11D 0.9896 0.7082 0.5365 0.047 Uiso calc R 1 H
C12B 0.9221(3) 0.9312(3) 0.3914(3) 0.0434(7) Uani d . 1 C
H12D 1.0079 0.8942 0.4026 0.065 Uiso calc R 1 H
H12E 0.9155 1.0087 0.4201 0.065 Uiso calc R 1 H
H12F 0.9203 0.9417 0.3071 0.065 Uiso calc R 1 H
C13B 0.6646(3) 0.9206(3) 0.4549(3) 0.0571(9) Uani d . 1 C
H13D 0.6635 0.9908 0.4956 0.086 Uiso calc R 1 H
H13E 0.5845 0.8700 0.4927 0.086 Uiso calc R 1 H
H13F 0.6625 0.9453 0.3718 0.086 Uiso calc R 1 H
O1B 0.8074(2) 0.41898(19) 0.61185(18) 0.0459(6) Uani d . 1 O
H1B 0.8856 0.3947 0.6156 0.069 Uiso calc R 1 H
O2B 0.6974(2) 0.76823(19) 0.23988(18) 0.0438(5) Uani d . 1 O
H2B1 0.6220 0.7690 0.2199 0.066 Uiso calc R 1 H
O3B 0.93444(17) 0.70004(17) 0.33988(16) 0.0320(4) Uani d . 1 O
H3B 0.9459 0.7466 0.2767 0.048 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1A 0.0273(13) 0.0295(14) 0.0315(14) 0.0018(11) -0.0054(11) 0.0037(11)
C2A 0.0269(14) 0.0401(16) 0.0325(14) -0.0007(12) -0.0084(11) 0.0033(12)
C3A 0.0406(16) 0.0428(17) 0.0409(17) -0.0081(13) -0.0133(13) -0.0019(13)
C4A 0.0371(16) 0.0312(15) 0.0445(17) -0.0042(12) -0.0060(13) -0.0019(13)
C5A 0.0257(13) 0.0296(14) 0.0328(14) 0.0024(11) -0.0027(11) 0.0031(11)
C6A 0.0261(13) 0.0300(14) 0.0249(13) -0.0015(11) -0.0016(10) 0.0018(11)
C7A 0.0480(17) 0.0338(15) 0.0349(15) 0.0013(13) -0.0119(13) -0.0068(12)
C8A 0.0490(18) 0.0320(16) 0.0428(17) 0.0007(13) -0.0105(14) -0.0076(13)
C9A 0.055(2) 0.0422(18) 0.0481(18) 0.0172(15) -0.0045(15) -0.0102(15)
C10A 0.0314(15) 0.0378(16) 0.0446(17) 0.0053(12) -0.0009(13) 0.0004(13)
C11A 0.0376(16) 0.0318(15) 0.0367(15) 0.0021(12) -0.0067(12) 0.0037(12)
C12A 0.058(2) 0.056(2) 0.067(2) -0.0009(17) -0.0346(18) -0.0182(18)
C13A 0.097(3) 0.0470(19) 0.0328(17) 0.0111(19) -0.0162(18) -0.0059(14)
O1A 0.0314(11) 0.0587(14) 0.0440(12) -0.0064(9) -0.0166(9) 0.0144(10)
O2A 0.0324(10) 0.0347(11) 0.0427(11) 0.0016(8) -0.0055(9) 0.0120(9)
O3A 0.0251(9) 0.0370(11) 0.0300(10) 0.0044(8) -0.0032(8) 0.0045(8)
C1B 0.0242(13) 0.0374(15) 0.0271(13) -0.0014(11) -0.0049(11) 0.0000(11)
C2B 0.0262(13) 0.0340(15) 0.0342(14) -0.0005(11) -0.0033(11) 0.0067(12)
C3B 0.0363(15) 0.0290(14) 0.0426(16) -0.0040(12) -0.0084(13) -0.0047(12)
C4B 0.0429(17) 0.0405(17) 0.0394(16) -0.0067(13) -0.0183(13) -0.0040(13)
C5B 0.0286(14) 0.0351(15) 0.0296(14) -0.0008(11) -0.0094(11) 0.0030(11)
C6B 0.0220(13) 0.0332(14) 0.0275(13) 0.0007(11) -0.0035(10) -0.0023(11)
C7B 0.0359(15) 0.0307(15) 0.0418(16) -0.0041(12) -0.0072(13) -0.0058(12)
C8B 0.0457(18) 0.0488(18) 0.0337(15) -0.0103(14) -0.0038(13) -0.0145(13)
C9B 0.055(2) 0.059(2) 0.0406(18) -0.0038(16) 0.0060(15) -0.0172(16)
C10B 0.0327(15) 0.0457(17) 0.0336(15) -0.0046(13) 0.0003(12) -0.0023(13)
C11B 0.0366(15) 0.0540(19) 0.0258(14) -0.0103(13) -0.0080(12) 0.0011(13)
C12B 0.0503(18) 0.0342(16) 0.0468(18) -0.0105(13) -0.0133(14) -0.0040(13)
C13B 0.053(2) 0.0416(19) 0.079(2) 0.0132(15) -0.0128(18) -0.0182(18)
O1B 0.0318(11) 0.0540(13) 0.0431(12) 0.0025(10) -0.0043(9) 0.0194(10)
O2B 0.0408(12) 0.0500(13) 0.0408(11) -0.0068(10) -0.0198(9) 0.0126(9)
O3B 0.0263(9) 0.0381(11) 0.0277(10) 0.0012(8) -0.0020(8) 0.0033(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1000019.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000019
loop_
_publ_author_name
'Liu, Zhiqiang'
'Fang, Qi'
'Yu, Wentao'
'Xue, Gang'
'Cao, Duxia'
'Jiang, Minhua'
_publ_section_title
;
2'-Hydroxyl-4''-dimethylaminochalcone
;
_journal_coeditor_code OB1067
_journal_issue 8
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first o445
_journal_page_last o446
_journal_paper_doi 10.1107/S0108270102010247
_journal_volume 58
_journal_year 2002
_chemical_formula_moiety 'C17 H17 N O2'
_chemical_formula_sum 'C17 H17 N O2'
_chemical_formula_weight 267.32
_chemical_melting_point 176
_chemical_name_common 2'-hydroxyl-4''-dimethylaminochalcone
_chemical_name_systematic
;
3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90
_cell_angle_beta 115.864(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.1194(14)
_cell_length_b 10.2869(8)
_cell_length_c 12.5048(16)
_cell_measurement_reflns_used 40
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 12.75
_cell_measurement_theta_min 5.14
_cell_volume 1402.8(3)
_computing_cell_refinement XSCANS
_computing_data_collection 'XSCANS (Siemens, 1996)'
_computing_data_reduction XSCANS
_computing_molecular_graphics 'PLATON (Spek, 2001)'
_computing_structure_refinement SHELXTL
_computing_structure_solution 'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type 'Bruker P4'
_diffrn_measurement_method \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.028
_diffrn_reflns_av_sigmaI/netI 0.057
_diffrn_reflns_limit_h_max 1
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -1
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 3510
_diffrn_reflns_theta_full 26.00
_diffrn_reflns_theta_max 26.00
_diffrn_reflns_theta_min 2.72
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 97
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.083
_exptl_absorpt_correction_T_max 0.984
_exptl_absorpt_correction_T_min 0.807
_exptl_absorpt_correction_type '\y scan'
_exptl_absorpt_process_details '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.266
_exptl_crystal_density_meas ?
_exptl_crystal_density_method .
_exptl_crystal_description prism
_exptl_crystal_F_000 568
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.20
_refine_diff_density_max 0.32
_refine_diff_density_min -0.22
_refine_ls_extinction_coef 0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref 1.005
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 182
_refine_ls_number_reflns 2745
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.005
_refine_ls_R_factor_all 0.126
_refine_ls_R_factor_gt 0.065
_refine_ls_shift/su_max <0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1111P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.178
_refine_ls_wR_factor_ref 0.216
_reflns_number_gt 1353
_reflns_number_total 2745
_reflns_threshold_expression I>2\s(I)
_cod_duplicate_entry 2012891
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1000019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1 -0.2075(2) 0.6199(3) 0.4665(2) 0.0567(7) Uani d . 1 N
O1 0.3576(2) 0.5929(3) -0.00121(19) 0.0751(8) Uani d . 1 O
H1A 0.2945 0.5609 -0.0038 0.113 Uiso calc R 1 H
O2 0.1947(2) 0.5444(2) 0.0653(2) 0.0677(7) Uani d . 1 O
C1 0.5819(3) 0.7999(4) 0.2190(3) 0.0723(11) Uani d . 1 C
H1B 0.6560 0.8392 0.2328 0.087 Uiso calc R 1 H
C2 0.5228(3) 0.7224(4) 0.1199(3) 0.0734(11) Uani d . 1 C
H2A 0.5577 0.7087 0.0678 0.088 Uiso calc R 1 H
C3 0.4124(3) 0.6656(3) 0.0983(3) 0.0545(8) Uani d . 1 C
C4 0.3601(3) 0.6813(3) 0.1785(3) 0.0488(8) Uani d . 1 C
C5 0.4224(3) 0.7604(3) 0.2779(3) 0.0565(9) Uani d . 1 C
H5A 0.3895 0.7735 0.3318 0.068 Uiso calc R 1 H
C6 0.5316(3) 0.8192(3) 0.2972(3) 0.0658(10) Uani d . 1 C
H6A 0.5714 0.8720 0.3634 0.079 Uiso calc R 1 H
C7 0.2436(3) 0.6162(3) 0.1549(3) 0.0497(8) Uani d . 1 C
C8 0.1863(3) 0.6338(3) 0.2340(3) 0.0536(8) Uani d . 1 C
H8A 0.2223 0.6905 0.2979 0.064 Uiso calc R 1 H
C9 0.0830(3) 0.5714(3) 0.2188(3) 0.0534(8) Uani d . 1 C
H9A 0.0533 0.5117 0.1568 0.064 Uiso calc R 1 H
C10 0.0125(3) 0.5845(3) 0.2849(2) 0.0483(8) Uani d . 1 C
C11 -0.0923(3) 0.5084(3) 0.2558(3) 0.0557(9) Uani d . 1 C
H11A -0.1131 0.4477 0.1950 0.067 Uiso calc R 1 H
C12 -0.1659(3) 0.5196(3) 0.3133(3) 0.0555(8) Uani d . 1 C
H12A -0.2351 0.4674 0.2904 0.067 Uiso calc R 1 H
C13 -0.1376(3) 0.6091(3) 0.4066(3) 0.0485(8) Uani d . 1 C
C14 -0.0320(3) 0.6872(3) 0.4354(3) 0.0543(8) Uani d . 1 C
H14A -0.0109 0.7488 0.4955 0.065 Uiso calc R 1 H
C15 0.0390(3) 0.6738(3) 0.3766(3) 0.0541(8) Uani d . 1 C
H15A 0.1079 0.7263 0.3985 0.065 Uiso calc R 1 H
C16 -0.1776(3) 0.7133(4) 0.5620(3) 0.0662(10) Uani d . 1 C
H16A -0.1095 0.7655 0.5680 0.099 Uiso calc R 1 H
H16B -0.1562 0.6680 0.6355 0.099 Uiso calc R 1 H
H16C -0.2472 0.7682 0.5457 0.099 Uiso calc R 1 H
C17 -0.3088(3) 0.5328(3) 0.4438(3) 0.0671(10) Uani d . 1 C
H17A -0.3192 0.4759 0.3792 0.101 Uiso calc R 1 H
H17B -0.3824 0.5824 0.4233 0.101 Uiso calc R 1 H
H17C -0.2921 0.4822 0.5137 0.101 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0543(16) 0.0586(17) 0.0610(15) -0.0085(14) 0.0285(13) -0.0083(14)
O1 0.0769(16) 0.095(2) 0.0603(13) -0.0124(15) 0.0364(12) -0.0133(14)
O2 0.0671(15) 0.0751(17) 0.0643(14) -0.0122(13) 0.0317(12) -0.0124(13)
C1 0.063(2) 0.085(3) 0.073(2) -0.011(2) 0.0330(19) 0.000(2)
C2 0.064(2) 0.097(3) 0.067(2) -0.005(2) 0.0359(19) -0.002(2)
C3 0.061(2) 0.057(2) 0.0480(17) 0.0012(17) 0.0255(16) 0.0008(15)
C4 0.0513(17) 0.0452(18) 0.0480(16) 0.0074(14) 0.0200(14) 0.0063(14)
C5 0.0579(19) 0.059(2) 0.0495(16) 0.0059(17) 0.0205(15) 0.0009(16)
C6 0.063(2) 0.061(2) 0.067(2) -0.0075(18) 0.0221(18) -0.0055(17)
C7 0.0511(18) 0.0488(18) 0.0467(16) 0.0056(15) 0.0189(14) 0.0024(14)
C8 0.0567(19) 0.0519(19) 0.0540(18) 0.0035(16) 0.0259(16) 0.0020(15)
C9 0.061(2) 0.0452(18) 0.0536(17) 0.0028(16) 0.0251(16) 0.0015(15)
C10 0.0509(17) 0.0464(18) 0.0472(16) -0.0009(15) 0.0210(14) 0.0022(14)
C11 0.059(2) 0.052(2) 0.0550(18) -0.0043(16) 0.0234(16) -0.0075(15)
C12 0.0515(18) 0.052(2) 0.0625(19) -0.0103(16) 0.0239(16) -0.0085(16)
C13 0.0454(17) 0.0463(17) 0.0512(16) 0.0019(14) 0.0187(14) 0.0042(15)
C14 0.0570(18) 0.0484(19) 0.0556(18) -0.0090(16) 0.0228(16) -0.0093(15)
C15 0.0525(18) 0.0503(19) 0.0585(18) -0.0070(15) 0.0232(16) -0.0006(15)
C16 0.070(2) 0.068(2) 0.069(2) -0.001(2) 0.0388(18) -0.0115(19)
C17 0.061(2) 0.068(2) 0.080(2) -0.0092(19) 0.0379(19) -0.0048(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O2 0.82 1.77 2.504(3) 147 yes
|
1000020.cif
|
#------------------------------------------------------------------------------
#$Date: 2018-08-13 01:26:53 +0300 (Mon, 13 Aug 2018) $
#$Revision: 209639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000020
loop_
_publ_author_name
'Otto, Stefanus'
'Muller, Alfred Johannes'
_publ_section_title
;
cis-Dichlorobis(triethylarsine)platinum(II) and
cis-dichlorobis(triethylphosphine)platinum(II)
;
_journal_coden_ASTM ACSCEE
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1405
_journal_page_last 1407
_journal_paper_doi 10.1107/S0108270101016043
_journal_volume 57
_journal_year 2001
_chemical_formula_iupac '[Pt Cl2 (C6 H15 As)2]'
_chemical_formula_moiety 'C12 H30 As2 Cl2 Pt'
_chemical_formula_sum 'C12 H30 As2 Cl2 Pt'
_chemical_formula_weight 590.19
_chemical_name_systematic cis-dichlorobis(triethylarsine)platinum(II)
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 94.20(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.0566(16)
_cell_length_b 17.754(4)
_cell_length_c 13.083(3)
_cell_measurement_reflns_used 6559
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 30.87
_cell_measurement_theta_min 2.29
_cell_volume 1866.4(6)
_computing_cell_refinement 'SAINT (Siemens, 1995)'
_computing_data_collection 'SMART (Siemens, 1995)'
_computing_data_reduction SAINT
_computing_molecular_graphics 'DIAMOND (Brandenburg, 1999)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full .917
_diffrn_measured_fraction_theta_max .917
_diffrn_measurement_device_type 'Siemens SMART CCD'
_diffrn_measurement_method \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'rotating anode'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength .71073
_diffrn_reflns_av_R_equivalents .0708
_diffrn_reflns_av_sigmaI/netI .0642
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 19330
_diffrn_reflns_theta_full 31.93
_diffrn_reflns_theta_max 31.93
_diffrn_reflns_theta_min 1.94
_diffrn_standards_decay_% 0
_diffrn_standards_number
'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu 11.306
_exptl_absorpt_correction_T_max .651
_exptl_absorpt_correction_T_min .328
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.100
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description rectangular
_exptl_crystal_F_000 1120
_exptl_crystal_size_max .119
_exptl_crystal_size_mid .112
_exptl_crystal_size_min .038
_exptl_special_details
;
For both complexes, the intensity data were collected on a Siemens SMART CCD
diffractometer using an exposure time of 15 s per frame for (I) and 20
s per frame for (II). A total of 1890 frames with a frame width of 0.25\%
were collected for (I) and 2250 frames with a frame width of 0.20\% were
collected for (II). A completeness of 98.9% was accomplished up to \q =
30.50\% for (I), while the completeness was 99.0% at \q = 30.51\% for (II).
The first 50 frames were recollected at the end of each data collection to
check for decay; no decay was found for either data collection.
;
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
_refine_diff_density_max 1.139
_refine_diff_density_min -2.048
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref .930
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 162
_refine_ls_number_reflns 5905
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all .930
_refine_ls_R_factor_all .0584
_refine_ls_R_factor_gt .0343
_refine_ls_shift/su_max .002
_refine_ls_shift/su_mean .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt .0661
_refine_ls_wR_factor_ref .0720
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_gt 4285
_reflns_number_total 5905
_reflns_threshold_expression I>2\s(I)
_cod_duplicate_entry 2012394
_cod_depositor_comments
;
Adding additional information after consulting the original
supplementary material.
Antanas Vaitkus,
2018-08-13
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1000020
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt .23175(2) .197343(9) .191580(13) .02951(6) Uani d . 1 . .
As1 As .34578(5) .07684(2) .22491(3) .03068(10) Uani d . 1 . .
As2 As .48241(6) .26115(2) .16514(4) .03327(11) Uani d . 1 . .
Cl1 Cl .08491(18) .31085(7) .17214(12) .0565(4) Uani d . 1 . .
Cl2 Cl -.01854(15) .13713(8) .22449(12) .0573(4) Uani d . 1 . .
C111 C .5813(6) .0591(2) .2122(4) .0434(12) Uani d . 1 . .
H11A H .6046 .0683 .1415 .059(5) Uiso calc R 1 . .
H11B H .6439 .0958 .2542 .059(5) Uiso calc R 1 . .
C112 C .6456(7) -.0192(3) .2422(5) .0681(18) Uani d . 1 . .
H11C H .6388 -.0264 .3145 .092(5) Uiso calc R 1 . .
H11D H .7594 -.0238 .2258 .092(5) Uiso calc R 1 . .
H11E H .5792 -.0565 .2053 .092(5) Uiso calc R 1 . .
C121 C .3091(7) .0442(3) .3639(4) .0455(12) Uani d . 1 . .
H12A H .1903 .0427 .3717 .059(5) Uiso calc R 1 . .
H12B H .3520 -.0065 .3739 .059(5) Uiso calc R 1 . .
C122 C .3904(10) .0946(4) .4449(4) .081(2) Uani d . 1 . .
H12C H .5083 .0957 .4383 .092(5) Uiso calc R 1 . .
H12D H .3690 .0756 .5114 .092(5) Uiso calc R 1 . .
H12E H .3460 .1445 .4368 .092(5) Uiso calc R 1 . .
C131 C .2339(7) -.0035(3) .1456(4) .0482(13) Uani d . 1 . .
H13A H .2885 -.0509 .1636 .059(5) Uiso calc R 1 . .
H13B H .1199 -.0070 .1643 .059(5) Uiso calc R 1 . .
C132 C .2333(9) .0077(4) .0309(5) .0701(18) Uani d . 1 . .
H13C H .1811 .0549 .0125 .092(5) Uiso calc R 1 . .
H13D H .1727 -.0326 -.0036 .092(5) Uiso calc R 1 . .
H13E H .3457 .0079 .0111 .092(5) Uiso calc R 1 . .
C211 C .4630(7) .3668(3) .1233(4) .0542(14) Uani d . 1 . .
H21A H .3913 .3925 .1684 .059(5) Uiso calc R 1 . .
H21B H .5721 .3900 .1321 .059(5) Uiso calc R 1 . .
C212 C .3950(9) .3786(3) .0145(5) .0706(18) Uani d . 1 . .
H21C H .4748 .3615 -.0313 .092(5) Uiso calc R 1 . .
H21D H .3729 .4312 .0031 .092(5) Uiso calc R 1 . .
H21E H .2936 .3505 .0023 .092(5) Uiso calc R 1 . .
C221 C .6271(6) .2693(3) .2907(4) .0514(14) Uani d . 1 . .
H22A H .6623 .2193 .3128 .059(5) Uiso calc R 1 . .
H22B H .7257 .2977 .2766 .059(5) Uiso calc R 1 . .
C222 C .5421(9) .3078(3) .3771(5) .0688(18) Uani d . 1 . .
H22C H .5240 .3600 .3606 .092(5) Uiso calc R 1 . .
H22D H .6116 .3038 .4397 .092(5) Uiso calc R 1 . .
H22E H .4371 .2838 .3855 .092(5) Uiso calc R 1 . .
C231 C .6287(6) .2227(3) .0649(4) .0400(11) Uani d . 1 . .
H23A H .7011 .2631 .0454 .059(5) Uiso calc R 1 . .
H23B H .6985 .1834 .0967 .059(5) Uiso calc R 1 . .
C232 C .5369(8) .1912(3) -.0309(5) .0606(16) Uani d . 1 . .
H23C H .4677 .1500 -.0127 .092(5) Uiso calc R 1 . .
H23D H .6159 .1737 -.0770 .092(5) Uiso calc R 1 . .
H23E H .4690 .2299 -.0637 .092(5) Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt .02428(9) .03401(9) .03033(9) .00395(7) .00265(6) .00006(7)
As1 .0277(2) .0305(2) .0341(2) .00035(17) .00402(18) .00045(18)
As2 .0317(2) .0325(2) .0359(2) -.00120(18) .00457(19) -.00042(19)
Cl1 .0492(8) .0485(7) .0729(10) .0213(6) .0117(7) .0099(6)
Cl2 .0249(6) .0626(8) .0854(10) .0004(6) .0094(6) .0121(7)
C111 .034(3) .034(2) .064(3) .005(2) .013(2) .006(2)
C112 .049(3) .058(3) .100(5) .025(3) .022(3) .030(3)
C121 .049(3) .048(3) .040(3) .001(2) .010(2) .007(2)
C122 .129(7) .073(4) .040(3) -.008(4) -.003(4) -.002(3)
C131 .048(3) .041(3) .055(3) -.005(2) -.005(2) -.008(2)
C132 .081(5) .077(4) .051(4) -.012(4) -.004(3) -.016(3)
C211 .064(4) .036(3) .064(4) -.001(2) .015(3) .004(3)
C212 .095(5) .053(3) .065(4) .017(3) .017(4) .016(3)
C221 .043(3) .051(3) .057(3) -.001(2) -.010(3) -.004(3)
C222 .078(5) .084(4) .044(3) .002(3) -.002(3) -.019(3)
C231 .034(3) .044(2) .044(3) .001(2) .013(2) .005(2)
C232 .071(4) .059(3) .053(4) .002(3) .019(3) -.011(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As .0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Pt Cl2 . . 88.74(5) yes
As1 Pt As2 . . 97.85(2) yes
As1 Pt Cl1 . . 171.37(4) yes
As2 Pt Cl2 . . 177.45(4) yes
As1 Pt Cl2 . . 83.18(4) yes
As2 Pt Cl1 . . 90.11(4) yes
C111 As1 C131 . . 104.6(2) yes
C111 As1 C121 . . 104.3(2) yes
C131 As1 C121 . . 100.5(2) yes
C111 As1 Pt . . 120.08(13) ?
C131 As1 Pt . . 114.09(15) ?
C121 As1 Pt . . 111.00(15) ?
C221 As2 C231 . . 103.9(2) yes
C221 As2 C211 . . 101.2(2) yes
C231 As2 C211 . . 100.8(2) yes
C221 As2 Pt . . 112.16(17) ?
C231 As2 Pt . . 119.72(14) ?
C211 As2 Pt . . 116.67(18) ?
C112 C111 As1 . . 116.2(4) ?
C112 C111 H11A . . 108.2 ?
As1 C111 H11A . . 108.2 ?
C112 C111 H11B . . 108.2 ?
As1 C111 H11B . . 108.2 ?
H11A C111 H11B . . 107.4 ?
C111 C112 H11C . . 109.5 ?
C111 C112 H11D . . 109.5 ?
H11C C112 H11D . . 109.5 ?
C111 C112 H11E . . 109.5 ?
H11C C112 H11E . . 109.5 ?
H11D C112 H11E . . 109.5 ?
C122 C121 As1 . . 113.2(4) ?
C122 C121 H12A . . 108.9 ?
As1 C121 H12A . . 108.9 ?
C122 C121 H12B . . 108.9 ?
As1 C121 H12B . . 108.9 ?
H12A C121 H12B . . 107.8 ?
C121 C122 H12C . . 109.5 ?
C121 C122 H12D . . 109.5 ?
H12C C122 H12D . . 109.5 ?
C121 C122 H12E . . 109.5 ?
H12C C122 H12E . . 109.5 ?
H12D C122 H12E . . 109.5 ?
C132 C131 As1 . . 113.6(4) ?
C132 C131 H13A . . 108.9 ?
As1 C131 H13A . . 108.9 ?
C132 C131 H13B . . 108.9 ?
As1 C131 H13B . . 108.9 ?
H13A C131 H13B . . 107.7 ?
C131 C132 H13C . . 109.5 ?
C131 C132 H13D . . 109.5 ?
H13C C132 H13D . . 109.5 ?
C131 C132 H13E . . 109.5 ?
H13C C132 H13E . . 109.5 ?
H13D C132 H13E . . 109.5 ?
C212 C211 As2 . . 114.5(4) ?
C212 C211 H21A . . 108.6 ?
As2 C211 H21A . . 108.6 ?
C212 C211 H21B . . 108.6 ?
As2 C211 H21B . . 108.6 ?
H21A C211 H21B . . 107.6 ?
C211 C212 H21C . . 109.5 ?
C211 C212 H21D . . 109.5 ?
H21C C212 H21D . . 109.5 ?
C211 C212 H21E . . 109.5 ?
H21C C212 H21E . . 109.5 ?
H21D C212 H21E . . 109.5 ?
C222 C221 As2 . . 112.7(4) ?
C222 C221 H22A . . 109.1 ?
As2 C221 H22A . . 109.1 ?
C222 C221 H22B . . 109.1 ?
As2 C221 H22B . . 109.1 ?
H22A C221 H22B . . 107.8 ?
C221 C222 H22C . . 109.5 ?
C221 C222 H22D . . 109.5 ?
H22C C222 H22D . . 109.5 ?
C221 C222 H22E . . 109.5 ?
H22C C222 H22E . . 109.5 ?
H22D C222 H22E . . 109.5 ?
C232 C231 As2 . . 113.8(4) ?
C232 C231 H23A . . 108.8 ?
As2 C231 H23A . . 108.8 ?
C232 C231 H23B . . 108.8 ?
As2 C231 H23B . . 108.8 ?
H23A C231 H23B . . 107.7 ?
C231 C232 H23C . . 109.5 ?
C231 C232 H23D . . 109.5 ?
H23C C232 H23D . . 109.5 ?
C231 C232 H23E . . 109.5 ?
H23C C232 H23E . . 109.5 ?
H23D C232 H23E . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl1 . 2.3412(12) yes
Pt Cl2 . 2.3498(13) yes
Pt As1 . 2.3563(6) yes
Pt As2 . 2.3630(6) yes
As1 C111 . 1.942(5) yes
As1 C131 . 1.946(4) yes
As1 C121 . 1.952(5) yes
As2 C221 . 1.949(5) yes
As2 C231 . 1.950(5) yes
As2 C211 . 1.957(5) yes
C111 C112 . 1.525(6) ?
C111 H11A . .9700 ?
C111 H11B . .9700 ?
C112 H11C . .9600 ?
C112 H11D . .9600 ?
C112 H11E . .9600 ?
C121 C122 . 1.500(7) ?
C121 H12A . .9700 ?
C121 H12B . .9700 ?
C122 H12C . .9600 ?
C122 H12D . .9600 ?
C122 H12E . .9600 ?
C131 C132 . 1.514(8) ?
C131 H13A . .9700 ?
C131 H13B . .9700 ?
C132 H13C . .9600 ?
C132 H13D . .9600 ?
C132 H13E . .9600 ?
C211 C212 . 1.501(8) ?
C211 H21A . .9700 ?
C211 H21B . .9700 ?
C212 H21C . .9600 ?
C212 H21D . .9600 ?
C212 H21E . .9600 ?
C221 C222 . 1.525(8) ?
C221 H22A . .9700 ?
C221 H22B . .9700 ?
C222 H22C . .9600 ?
C222 H22D . .9600 ?
C222 H22E . .9600 ?
C231 C232 . 1.515(7) ?
C231 H23A . .9700 ?
C231 H23B . .9700 ?
C232 H23C . .9600 ?
C232 H23D . .9600 ?
C232 H23E . .9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl2 Pt As1 C111 . . . . 177.4(2) yes
Cl2 Pt As1 C121 . . . . -60.69(17) yes
Cl2 Pt As1 C131 . . . . 52.0(2) yes
Cl1 Pt As2 C211 . . . . -7.68(19) yes
Cl1 Pt As2 C221 . . . . 108.44(17) yes
Cl1 Pt As2 C231 . . . . -129.54(17) yes
As1 Pt As2 C211 . . . . 175.68(19) yes
As1 Pt As2 C221 . . . . -68.20(17) yes
As1 Pt As2 C231 . . . . 53.83(16) yes
As2 Pt As1 C111 . . . . -4.96(19) yes
As2 Pt As1 C121 . . . . 116.96(17) yes
As2 Pt As1 C131 . . . . -130.3(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652334
|
1000021.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000021
loop_
_publ_author_name
'Gzella, Andrzej'
'Rozwadowska, Maria D.'
'Sulima, Agnieszka'
_publ_section_title
;
Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides
;
_journal_issue 12
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 1454
_journal_page_last 1456
_journal_paper_doi 10.1107/S0108270101016638
_journal_volume 57
_journal_year 2001
_chemical_formula_iupac 'C13 H15 N O4 S'
_chemical_formula_moiety 'C13 H15 N O4 S'
_chemical_formula_sum 'C13 H15 N O4 S'
_chemical_formula_weight 281.32
_chemical_name_systematic
;
8,9-Dimethoxy-6,10b-dihydro-1-oxo-5H-thiazolo[2,3-a]isoquinolin-3-one
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 102.967(11)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 19.967(2)
_cell_length_b 7.5484(9)
_cell_length_c 9.1666(13)
_cell_measurement_reflns_used 49
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.8
_cell_measurement_theta_min 14.3
_cell_volume 1346.3(3)
_computing_cell_refinement 'KM-4 Software'
_computing_data_collection 'KM-4 Software (Kuma, 1991)'
_computing_data_reduction 'KM-4 Software'
_computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'WINGX (Farrugia, 1999)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-7 (Sheldrick, 1997)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type 'Kuma KM-4'
_diffrn_measurement_method \w/2\q
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents .0437
_diffrn_reflns_av_sigmaI/netI .0230
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 2735
_diffrn_reflns_theta_full 70.17
_diffrn_reflns_theta_max 70.17
_diffrn_reflns_theta_min 2.27
_diffrn_standards_decay_% 3.5
_diffrn_standards_interval_count 100
_diffrn_standards_number 2
_exptl_absorpt_coefficient_mu 2.239
_exptl_absorpt_correction_T_max .611
_exptl_absorpt_correction_T_min .455
_exptl_absorpt_correction_type psi-scan
_exptl_absorpt_process_details '(North et al., 1968)'
_exptl_crystal_colour Colourless
_exptl_crystal_density_diffrn 1.388
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description Plate
_exptl_crystal_F_000 592
_exptl_crystal_size_max .50
_exptl_crystal_size_mid .33
_exptl_crystal_size_min .22
_refine_diff_density_max .856
_refine_diff_density_min -.330
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 174
_refine_ls_number_reflns 2556
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all .0641
_refine_ls_R_factor_gt .0499
_refine_ls_shift/su_max .001
_refine_ls_shift/su_mean .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1120P)^2^+0.4410P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt .1464
_refine_ls_wR_factor_ref .1583
_reflns_number_gt 2119
_reflns_number_total 2556
_reflns_threshold_expression I>2\s(I)
_cod_duplicate_entry 2012368
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1000021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
S1 .13739(3) .30932(7) .08402(6) .0381(2) Uani d . 1 S
C2 .04978(12) .2658(3) -.0144(3) .0394(5) Uani d . 1 C
H2A .0199 .2591 .0556 .047 Uiso calc . 1 H
H2B .0333 .3595 -.0859 .047 Uiso calc . 1 H
C3 .05037(11) .0913(3) -.0942(2) .0372(5) Uani d . 1 C
N4 .10504(10) -.0061(2) -.0283(2) .0382(4) Uani d . 1 N
C5 .12147(14) -.1796(3) -.0795(3) .0486(6) Uani d . 1 C
H5A .0893 -.2090 -.1725 .058 Uiso calc . 1 H
H5B .1174 -.2685 -.0056 .058 Uiso calc . 1 H
C6 .19420(14) -.1792(3) -.1039(3) .0483(6) Uani d . 1 C
H6A .2074 -.2995 -.1221 .058 Uiso calc . 1 H
H6B .1956 -.1091 -.1918 .058 Uiso calc . 1 H
C6A .24505(12) -.1045(3) .0293(2) .0389(5) Uani d . 1 C
C7 .31396(13) -.1563(3) .0586(3) .0464(6) Uani d . 1 C
H7A .3281 -.2366 -.0053 .056 Uiso calc . 1 H
C8 .36166(12) -.0910(3) .1801(3) .0449(6) Uani d . 1 C
C9 .33926(12) .0297(3) .2768(2) .0400(5) Uani d . 1 C
C10 .27133(12) .0793(3) .2498(2) .0371(5) Uani d . 1 C
H10 .2569 .1576 .3149 .044 Uiso calc . 1 H
C10A .22341(11) .0135(3) .1255(2) .0336(5) Uani d . 1 C
C10B .14946(11) .0668(3) .1052(2) .0337(5) Uani d . 1 C
H10B .1329 .0278 .1928 .040 Uiso calc . 1 H
O1 .17430(10) .3703(3) -.0304(2) .0565(5) Uani d . 1 O
O2 .00588(9) .0465(2) -.20395(19) .0504(5) Uani d . 1 O
O3 .42959(10) -.1315(3) .2172(2) .0677(6) Uani d . 1 O
C11 .4545(2) -.2540(9) .1233(6) .129(2) Uani d . 1 C
H11A .4304 -.3644 .1213 .193 Uiso calc R 1 H
H11B .5028 -.2732 .1617 .193 Uiso calc R 1 H
H11C .4470 -.2069 .0236 .193 Uiso calc R 1 H
O4 .38964(9) .0877(3) .3936(2) .0575(5) Uani d . 1 O
C12 .3690(2) .2088(7) .4925(5) .1003(17) Uani d . 1 C
H12A .3535 .3165 .4399 .150 Uiso calc R 1 H
H12B .4073 .2341 .5741 .150 Uiso calc R 1 H
H12C .3323 .1582 .5308 .150 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0407(4) .0315(3) .0431(4) .0005(2) .0117(2) -.0041(2)
C2 .0381(12) .0405(12) .0402(11) .0060(9) .0100(9) -.0004(9)
C3 .0380(11) .0369(11) .0368(11) -.0005(9) .0087(9) .0021(9)
N4 .0409(10) .0321(9) .0392(9) -.0004(8) .0040(8) -.0046(8)
C5 .0504(14) .0324(12) .0573(15) .0015(10) .0000(11) -.0104(10)
C6 .0509(14) .0438(14) .0463(13) .0065(11) .0027(11) -.0154(10)
C6A .0449(12) .0338(11) .0374(11) .0017(9) .0083(9) -.0033(9)
C7 .0470(13) .0444(13) .0488(13) .0061(10) .0133(10) -.0104(11)
C8 .0387(12) .0465(13) .0496(13) .0039(10) .0103(10) -.0038(11)
C9 .0384(12) .0421(12) .0384(11) -.0025(9) .0065(9) -.0028(9)
C10 .0400(12) .0371(11) .0358(11) -.0031(9) .0122(9) -.0047(9)
C10A .0379(11) .0311(10) .0329(10) -.0008(8) .0100(8) .0020(8)
C10B .0385(11) .0322(11) .0310(10) -.0017(8) .0088(8) .0000(8)
O1 .0575(11) .0463(10) .0726(12) -.0016(8) .0289(9) .0140(9)
O2 .0477(10) .0510(11) .0460(9) -.0002(8) -.0031(8) -.0046(8)
O3 .0409(10) .0851(15) .0736(13) .0146(10) .0055(9) -.0263(12)
C11 .064(2) .184(5) .128(4) .057(3) .000(2) -.075(4)
O4 .0392(9) .0722(13) .0569(11) .0009(8) .0020(8) -.0225(10)
C12 .067(2) .129(4) .091(3) .019(2) -.0104(19) -.070(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .3331 .5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1000022.cif
|
#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
##data_calcium titanate
data_1000022
loop_
_publ_author_name
'Beran, A'
'Libowitzky, E'
'Armbruster, T'
_publ_section_title
;
A single-crystal infrared spectroscopic and X-ray diffraction study of
untwinned San Benito perovskite containing O H groups
;
_journal_coden_ASTM CAMIA6
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 803
_journal_page_last 809
_journal_volume 34
_journal_year 1996
_chemical_compound_source
;
from Benitoite Gem mine, San Benito Co., California,USA
;
_chemical_formula_structural 'Ca (Ti O3)'
_chemical_formula_sum 'Ca O3 Ti'
_chemical_name_mineral Perovskite
_chemical_name_systematic 'Calcium titanate'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.380(1)
_cell_length_b 5.440(1)
_cell_length_c 7.639(1)
_cell_volume 223.6
_database_code_amcsd 0005501
_exptl_crystal_density_diffrn 4.039
_exptl_crystal_density_meas 4.03
_refine_ls_R_factor_all 0.027
_cod_database_code 1000022
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ti1 0.0059(2) .0000(1) .0000(1) 0.0052(2) 0.00025(9) 0.0045(2)
Ca1 0.0082(2) 0.0016(2) 0. 0.0083(2) 0. 0.0079(2)
O1 0.0082(6) 0.0002(5) 0. 0.0086(7) 0. 0.0045(5)
O2 0.0065(4) 0.0020(4) -0.0008(3) 0.0060(4) -0.0010(3) 0.0095(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti4+ 4 b 0. 0.5 0. 1. 0 d
Ca1 Ca2+ 4 c 0.00648(8) 0.0356(1) 0.25 1. 0 d
O1 O2- 4 c 0.5711(3) -0.0161(3) 0.25 1. 0 d
O2 O2- 8 d 0.2897(2) 0.2888(2) 0.0373(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti4+ 4.000
Ca2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005501
|
1000023.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000023
_chemical_formula_sum 'Cu3 Fe4 O24 P6'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 107.160(1)
_cell_angle_beta 101.011(1)
_cell_angle_gamma 105.830(1)
_cell_length_a 7.9296(1)
_cell_length_b 9.3275(2)
_cell_length_c 6.2555(1)
_cell_volume 406.34(1)
_pd_block_id
2002-07-08|PHASE_01|..creator_name..|..instr_name..
_pd_phase_name Cu3Fe4(PO4)6
_cod_original_formula_sum 'Cu3 Fe4 P6 O24'
_cod_database_code 1000023
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
M1 2 1.0 0.4480(4) 0.1169(4) 0.3864(6) Biso 0.04(8) Fe3+
M2 2 1.0 -0.1967(3) 0.2743(3) 0.2672(4) Biso 1.16(8) Cu2+
M3 2 1.0 -0.2799(4) -0.4747(4) 0.0472(5) Biso 0.28(9) Fe3+
M4 1 0.9376 0.0 0.0 0.0 Biso 2.2(1) Cu2+
P1 2 1.0 -0.4007(7) -0.1666(6) 0.0983(9) Biso 1.0(1) P
P2 2 1.0 0.2309(6) 0.3706(5) 0.4022(9) Biso 0.1(1) P
P3 2 1.0 0.1466(7) -0.2356(6) 0.2302(8) Biso 1.0(1) P
O1 2 1.0 0.032(1) 0.245(1) 0.288(1) Biso 0.50(7) O-
O2 2 1.0 -0.462(1) -0.083(1) 0.311(2) Biso 0.50(7) O-
O3 2 1.0 0.276(1) 0.464(1) 0.248(2) Biso 0.50(7) O-
O4 2 1.0 0.359(1) 0.278(1) 0.439(1) Biso 0.50(7) O-
O5 2 1.0 0.271(1) -0.223(1) 0.465(2) Biso 0.50(7) O-
O6 2 1.0 -0.453(1) -0.347(1) 0.068(1) Biso 0.50(7) O-
O7 2 1.0 -0.188(1) -0.077(1) 0.133(1) Biso 0.50(7) O-
O8 2 1.0 -0.475(1) 0.164(1) 0.122(2) Biso 0.50(7) O-
O9 2 1.0 -0.201(1) 0.332(1) -0.013(2) Biso 0.50(7) O-
O10 2 1.0 -0.248(1) -0.496(1) 0.360(2) Biso 0.50(7) O-
O11 2 1.0 0.203(1) -0.053(1) 0.233(1) Biso 0.50(7) O-
O12 2 1.0 -0.055(1) -0.302(1) 0.206(2) Biso 0.50(7) O-
|
1000024.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1000024
loop_
_publ_author_name
'Yamane, Hisanori'
'Sakamoto, Takashi'
'Kubota, Shun-ichi'
'Shimada, Masahiko'
_publ_section_title
;
Gd~3~GaO~6~ by X-ray powder diffraction
;
_journal_issue 4
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 479
_journal_page_last 481
_journal_paper_doi 10.1107/S0108270198016096
_journal_volume 55
_journal_year 1999
_chemical_formula_iupac 'Gd3 Ga O6'
_chemical_formula_structural Gd~3~(GaO~4~)O~2~
_chemical_formula_sum 'Ga Gd3 O6'
_chemical_formula_weight 637.47
_chemical_name_common 'gadolinium gallium oxide'
_chemical_name_systematic
;
trigadolinium galium oxide
;
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_formula_units_Z 4
_cell_length_a 8.99280(10)
_cell_length_b 11.2809(2)
_cell_length_c 5.48116(9)
_cell_measurement_temperature 293(2)
_cell_volume 556.05(2)
_computing_data_collection 'RISM (Rigaku Corporation, 1995)'
_computing_molecular_graphics 'ATOMS (Dowty, 1998)'
_computing_structure_refinement 'RIETAN97 (Izumi, 1997)'
_computing_structure_solution 'EXPO (Altomare et al., 1998)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device RIGAKU_RINT2500V
_diffrn_measurement_method '\q/2\q step scans'
_diffrn_radiation_source 'RIGAKU_RINT2500V rotaing Cu anode'
_diffrn_radiation_type 'Cu K\a~1~,\a~2~'
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 6
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_theta_max 59.98
_diffrn_reflns_theta_min 6.29
_exptl_absorpt_coefficient_mu 246.9
_exptl_crystal_density_diffrn 7.615
_refine_ls_goodness_of_fit_all 1.3236
_refine_ls_number_constraints 4
_refine_ls_number_parameters 43
_refine_ls_R_factor_all .0247
_refine_ls_shift/esd_max <0.001
_refine_ls_shift/esd_mean 0.00
_reflns_number_total 248
_cod_duplicate_entry 2008330
_cod_data_source_file br1230.cif
_cod_original_formula_sum 'Gd3 Ga O6'
_cod_database_code 1000024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Gd1 0.19320(14) 0.10615(14) 0.44679(9) 0.0008(4) 1.0
Gd2 0 0.3958(2) 0.4029(9) 0.0008 1.0
Ga 0 0.1947(4) 0 0.0003(13) 1.0
O1 0.155(2) 0.2512(14) 0.183(3) 0.004(3) 1.0
O2 0.338(2) 0.013(2) 0.219(5) 0.004 1.0
O3 0 0.049(2) 0.167(5) 0.004 1.0
O4 0 0.202(2) 0.661(4) 0.004 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -8.838 11.916 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -1.285 0.776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
'1.540562, 1.544390'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ga O4 . 1_554 122.1(7) yes
O1 Ga O3 . . 92.2(8) yes
O1 Ga O1 . 4_555 99.0(12) yes
O4 Ga O3 1_554 . 121.8(12) yes
O4 Ga O1 1_554 4_555 122.1(7) yes
O3 Ga O1 . 4_555 92.2(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Gd1 O2 . 2.08(2) yes
Gd1 O1 . 2.21(2) yes
Gd1 O4 . 2.36(2) yes
Gd1 O2 3_555 2.39(2) yes
Gd1 O3 . 2.41(2) yes
Gd1 O1 6_555 2.48(2) yes
Gd1 O3 2_555 2.74(2) yes
Gd2 O2 8_555 2.21(2) yes
Gd2 O2 5_455 2.21(2) yes
Gd2 O1 . 2.46(2) yes
Gd2 O1 4_555 2.46(2) yes
Gd2 O2 6_555 2.49(2) yes
Gd2 O2 7_455 2.49(2) yes
Gd2 O4 . 2.60(2) yes
Ga O1 . 1.83(2) yes
Ga O1 4_555 1.83(2) yes
Ga O4 1_554 1.86(2) yes
Ga O3 . 1.89(2) yes
|
1000025.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-01-21 21:40:44 +0200 (Thu, 21 Jan 2016) $
#$Revision: 174702 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000025
loop_
_publ_author_name
'Kisi, E. H.'
'Buckley, C. E.'
'Gray, E. M.'
_publ_section_title
;
The hydrogen activation of LaNi~5~
;
_journal_coden_ASTM JALCEU
_journal_issue 2
_journal_name_full 'Journal of Alloys and Compounds'
_journal_page_first 369
_journal_page_last 384
_journal_paper_doi 10.1016/0925-8388(92)90484-Q
_journal_volume 185
_journal_year 1992
_chemical_formula_sum 'La Ni5'
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_audit_creation_date 2002-02-11
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120.
_cell_formula_units_Z 1
_cell_length_a 5.0125(3)
_cell_length_b 5.0125(3)
_cell_length_c 3.9873(2)
_cell_volume 86.76
_cod_database_code 1000025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,z
y,-x+y,z
x-y,x,z
y,x,-z
x-y,-y,-z
-x,-x+y,-z
-y,-x,-z
-x+y,y,-z
x,x-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x,y,-z
-y,x-y,-z
-x+y,-x,-z
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,z
x-y,-y,z
-x,-x+y,z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
La 1 a 0 0 0 1 La
Ni1 2 c 0.3333 0.6667 0 1 Ni
Ni2 3 g 0.5000 0 0.5000 1 Ni
|
1000026.cif
|
#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000026
_journal_coden_ASTM JAPUAW
_journal_name_full 'J. Appl. Chem. USSR, engl. trans.'
_journal_page_first 970
_journal_page_last 974
_journal_volume 44
_journal_year 1971
_chemical_formula_sum 'B2 Mg'
_space_group_IT_number 191
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 191
_symmetry_space_group_name_Hall '-P 6 2'
_symmetry_space_group_name_H-M 'P 6/m m m'
_audit_creation_date 2002-02-11
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120.
_cell_formula_units_Z 1
_cell_length_a 3.085
_cell_length_b 3.085
_cell_length_c 3.523
_cell_volume 29.04
_cod_original_formula_sum 'Mg B2'
_cod_database_code 1000026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,z
y,-x+y,z
x-y,x,z
y,x,-z
x-y,-y,-z
-x,-x+y,-z
-y,-x,-z
-x+y,y,-z
x,x-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x,y,-z
-y,x-y,-z
-x+y,-x,-z
-y,-x,z
-x+y,y,z
x,x-y,z
y,x,z
x-y,-y,z
-x,-x+y,z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
Mg 1 a 0 0 0 1 Mg
B 2 d 0.3333 0.6667 0.5000 1 B
|
1000027.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000027
loop_
_publ_author_name
'Rentzeperis, P J'
'Soldatos, C T'
_publ_section_title
;
The Crystal Structure of the Anhydrous Magnesium Sulfate
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 686
_journal_page_last 688
_journal_paper_doi 10.1107/S0365110X58001857
_journal_volume 11
_journal_year 1958
_chemical_formula_structural 'Mg S O4'
_chemical_formula_sum 'Mg O4 S'
_chemical_name_systematic 'Magnesium sulfate'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.182(15)
_cell_length_b 7.893(2)
_cell_length_c 6.506(16)
_cell_volume 266.1
_cod_database_code 1000027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,y,1/2-z
x,-y,1/2+z
-x,-y,-z
-x,y,z
-x,-y,1/2+z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mg1 Mg2+ 4 a 0. 0. 0. 1. 0 d
S1 S6+ 4 c 0. 0.37 0.25 1. 0 d
O1 O2- 8 f 0. 0.25 0.06 1. 0 d
O2 O2- 8 g 0.25 0.47 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
S6+ 6.000
O2- -2.000
|
1000028.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-12-03 06:17:42 +0200 (Sun, 03 Dec 2017) $
#$Revision: 203897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000028
loop_
_publ_author_name
'Hassan, I.'
'Grundy, H. D.'
_publ_section_title
;
The Crystal Structures of Sodalite-Group Minerals
;
_journal_coden_ASTM ASBSDK
_journal_issue 1
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 6
_journal_page_last 13
_journal_paper_doi 10.1107/s0108768184001683
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Na8 Al6 Si6 O24 Cl2'
_chemical_formula_sum 'Al6 Cl2 Na8 O24 Si6'
_chemical_name_mineral Sodalite
_chemical_name_systematic
;
Tetrasodium trialuminium tris(silicate) chloride
;
_space_group_crystal_system cubic
_space_group_IT_number 218
_space_group_name_Hall 'P -4n 2 3'
_space_group_name_H-M_alt 'P -4 3 n'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_formula_units_Z 1
_cell_length_a 8.875(1)
_cell_length_b 8.875(1)
_cell_length_c 8.875(1)
_cell_volume 699.0(1)
_refine_ls_R_factor_all 0.017
_cod_original_sg_symbol_Hall P_-4n_2_3
_cod_database_code 1000028
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y+1/2,-x+1/2,-z+1/2
3 -x,-y,z
4 -y+1/2,x+1/2,-z+1/2
5 x,-y,-z
6 -y+1/2,-x+1/2,z+1/2
7 -x,y,-z
8 y+1/2,x+1/2,z+1/2
9 z,x,y
10 x+1/2,-z+1/2,-y+1/2
11 -z,-x,y
12 -x+1/2,z+1/2,-y+1/2
13 z,-x,-y
14 -x+1/2,-z+1/2,y+1/2
15 -z,x,-y
16 x+1/2,z+1/2,y+1/2
17 y,z,x
18 y,-z,-x
19 -z+1/2,-y+1/2,x+1/2
20 -y,z,-x
21 z+1/2,y+1/2,x+1/2
22 -y,-z,x
23 -z+1/2,y+1/2,-x+1/2
24 z+1/2,-y+1/2,-x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Na1 Na+0 0.1777(2) 0.1777(2) 0.1777(2) 1.000 8 e ? d ? ?
Al1 Al+0 0.2500 0.0000 0.5000 1.000 6 d ? d ? ?
Si1 Si+0 0.2500 0.5000 0.0000 1.000 6 c ? d ? ?
O1 O+0 0.1387(3) 0.1484(3) 0.4375(2) 1.000 24 i ? d ? ?
Cl1 Cl+0 0.0000 0.0000 0.0000 1.000 2 a ? d ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Na+0 1.000 0.970
Al+0 3.000 0.390
Si+0 4.000 0.260
O+0 -2.000 1.210
Cl+0 -1.000 1.810
|
1000029.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-09-02 23:29:36 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000029
loop_
_publ_author_name
'Izumi, F.'
'Mitomo, M.'
'Bando, Y.'
_publ_section_title
;
Rietveld refinements for calcium and yttrium containing \a-sialons
;
_journal_coden_ASTM JMTSAS
_journal_issue 9
_journal_name_full 'Journal of Materials Science'
_journal_page_first 3115
_journal_page_last 3120
_journal_paper_doi 10.1007/BF01026991
_journal_volume 19
_journal_year 1984
_chemical_formula_structural 'Y.5 (Si9.3 Al2.7) (N15.1 O.9)'
_chemical_formula_sum 'Al2.7 N15.1 O0.9 Si9.3 Y0.5'
_chemical_name_systematic 'Yttrium alumosilicate nitrogen oxide *'
_space_group_IT_number 159
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 159
_symmetry_space_group_name_Hall 'P 3 -2c'
_symmetry_space_group_name_H-M 'P 3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 7.82927(7)
_cell_length_b 7.82927(7)
_cell_length_c 5.70757(6)
_cell_volume 303.0
_refine_ls_R_factor_all 0.059
_cod_original_formula_sum 'Al2.7 N15.1 O.9 Si9.3 Y.5'
_cod_database_code 1000029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y4+ 2 b 0.3333 0.6667 0.242(2) 0.272(2) 0 d
Si1 Si4+ 6 c 0.5087(2) 0.0819(1) 0.213(1) 0.77 0 d
Al1 Al3+ 6 c 0.5087(2) 0.0819(1) 0.213(1) 0.23 0 d
Si2 Si4+ 6 c 0.1706(2) 0.2533(2) 0.002(2) 0.77 0 d
Al2 Al3+ 6 c 0.1706(2) 0.2533(2) 0.002(2) 0.23 0 d
N1 N3- 2 a 0. 0. 0. 0.94 0 d
O1 O2- 2 a 0. 0. 0. 0.06 0 d
N2 N3- 2 b 0.3333 0.6667 0.653(2) 0.94 0 d
O2 O2- 2 b 0.3333 0.6667 0.653(2) 0.06 0 d
N3 N3- 6 c 0.3458(3) -0.0472(4) -0.005(2) 0.94 0 d
O3 O2- 6 c 0.3458(3) -0.0472(4) -0.005(2) 0.06 0 d
N4 N3- 6 c 0.3219(4) 0.3180(4) 0.246(2) 0.94 0 d
O4 O2- 6 c 0.3219(4) 0.3180(4) 0.246(2) 0.06 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y4+ 3.600
Si4+ 4.000
Al3+ 3.000
N3- -3.000
O2- -2.000
|
1000030.cif
|
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000030
loop_
_publ_author_name
'Williams, A'
'Kwei, G H'
'Dreele, R B von'
'Larson, A C'
'Raistrick, I D'
'Bish, D L'
_publ_section_title
;
Joint X-ray and neutron refinement of the structure of superconducting
YBa~2~Cu~3~O~7-x~: precision structure, anisotropic thermal parameters,
strain and cation disorder
;
_journal_coden_ASTM PRBMDO
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter (18,1978-)
;
_journal_page_first 7960
_journal_page_last 7962
_journal_paper_doi 10.1103/PhysRevB.37.7960
_journal_volume 37
_journal_year 1988
_chemical_formula_structural 'Y Ba2 Cu3 O6.9'
_chemical_formula_sum 'Ba2 Cu3 O6.9 Y'
_chemical_name_systematic 'Yttrium barium copper oxide (1/2/3/6.9)'
_space_group_IT_number 47
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 47
_symmetry_space_group_name_Hall '-P 2 2'
_symmetry_space_group_name_H-M 'P m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.82030(8)
_cell_length_b 3.88548(10)
_cell_length_c 11.68349(23)
_cell_volume 173.4
_refine_ls_R_factor_all 0.0524
_cod_database_code 1000030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z
-x,y,-z
-x,-y,-z
x,y,-z
-x,y,z
x,-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Y1 0.0085(8) 0.0106(8) 0.0085(6) 0. 0. 0.
Ba1 0.0078(6) 0.0096(7) 0.0198(5) 0. 0. 0.
Cu1 0.0080(9) 0.0115(9) 0.0150(7) 0. 0. 0.
Cu2 0.0033(5) 0.0036(5) 0.0207(5) 0. 0. 0.
O1 0.0161(16) 0.0104(11) 0.0080(14) 0. 0. 0.
O2 0.0039(6) 0.0068(7) 0.0203(11) 0. 0. 0.
O3 0.0109(8) 0.0084(7) 0.0056(11) 0. 0. 0.
O4 0.0162(11) 0.0123(9) 0.0097(7) 0. 0. 0.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Y1 Y3+ 1 h 0.5 0.5 0.5 1. 0 d
Ba1 Ba2+ 2 t 0.5 0.5 0.18393(6) 1. 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 q 0. 0. 0.35501(8) 1. 0 d
O1 O2- 1 e 0. 0.5 0. 0.910(8) 0 d
O2 O2- 2 s 0.5 0. 0.37819(15) 1. 0 d
O3 O2- 2 r 0. 0.5 0.37693(16) 1. 0 d
O4 O2- 2 q 0. 0. 0.15840(13) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Y3+ 3.000
Ba2+ 2.000
Cu2+ 2.270
O2- -2.000
|
1000031.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-07-04 17:33:09 +0300 (Tue, 04 Jul 2017) $
#$Revision: 198383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000031
loop_
_publ_author_name
'Lightfoot, P.'
'Pei, S.'
'Jorgensen, J. D.'
'Yamada, Y.'
'Matsumoto, T.'
'Izumi, F.'
'Kodama, Y.'
_publ_section_title
;
Redetermination of the structure of the 80 K superconductor
YBa~2~Cu~4~O~8~ by time-of-flight neutron powder diffraction
;
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1143
_journal_page_last 1145
_journal_paper_doi 10.1107/S0108270190011271
_journal_volume 47
_journal_year 1991
_chemical_formula_sum 'Ba2 Cu4 O8 Y'
_space_group_crystal_system orthorhombic
_space_group_IT_number 65
_space_group_name_Hall '-A 2 2'
_space_group_name_H-M_alt 'A m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.8402(1)
_cell_length_b 3.8708(1)
_cell_length_c 27.2309(3)
_cell_measurement_temperature 295
_cell_volume 404.8
_cod_original_formula_sum 'Y Ba2 Cu4 O8'
_cod_database_code 1000031
_cod_depositor_comments
;
Changing the space group from '-C 2 2' to '-A 2 2' after consulting the
original publication. All related space group information was changed
accordingly.
Antanas Vaitkus,
2017-07-04
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,-z
4 -x,y,-z
5 -x,-y,-z
6 x,y,-z
7 -x,y,z
8 x,-y,z
9 x,y+1/2,z+1/2
10 -x,-y+1/2,z+1/2
11 x,-y+1/2,-z+1/2
12 -x,y+1/2,-z+1/2
13 -x,-y+1/2,-z+1/2
14 x,y+1/2,-z+1/2
15 -x,y+1/2,z+1/2
16 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Y1 1.0 0.5 0.5 0 Biso 1.000 Y
Ba1 1.0 0.5 0.5 0.13502(7) Biso 1.000 Ba
Cu1 1.0 0 0 0.21296(4) Biso 1.000 Cu
Cu2 1.0 0 0 0.06138(4) Biso 1.000 Cu
O1 1.0 0 0 0.14562(6) Biso 1.000 O
O2 1.0 0.5 0 0.05253(6) Biso 1.000 O
O3 1.0 0 0.5 0.05214(6) Biso 1.000 O
O4 1.0 0 0.5 0.21822(7) Biso 1.000 O
|
1000032.cif
|
#------------------------------------------------------------------------------
#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $
#$Revision: 202022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000032
loop_
_publ_author_name
'Lutterotti, L'
'Scardi, P'
_publ_section_title
;
Simultaneous structure and size-strain refinement by the Rietveld method
;
_journal_coden_ASTM JACGAR
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 246
_journal_page_last 252
_journal_paper_doi 10.1107/S0021889890002382
_journal_volume 23
_journal_year 1990
_chemical_formula_structural 'Al2 O3'
_chemical_formula_sum 'Al2 O3'
_chemical_name_mineral Corundum
_chemical_name_systematic 'Aluminium oxide - $-alpha'
_space_group_IT_number 167
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 4.76050(5)
_cell_length_b 4.76050(5)
_cell_length_c 12.9956(2)
_cell_volume 255.1
_refine_ls_R_factor_all 0.038
_cod_original_sg_symbol_H-M 'R -3 c H'
_cod_database_code 1000032
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,1/2+z
x,x-y,1/2+z
y-x,y,1/2+z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,1/2-z
-x,y-x,1/2-z
x-y,-y,1/2-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,1/6+z
2/3-y,1/3-x,5/6+z
1/3+x,2/3+x-y,1/6+z
2/3+x,1/3+x-y,5/6+z
1/3-x+y,2/3+y,1/6+z
2/3-x+y,1/3+y,5/6+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,1/6-z
2/3+y,1/3+x,5/6-z
1/3-x,2/3-x+y,1/6-z
2/3-x,1/3-x+y,5/6-z
1/3+x-y,2/3-y,1/6-z
2/3+x-y,1/3-y,5/6-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Al1 0.0022(2) 0.0011 0. 0.0022(2) 0. 0.0012(3)
O1 0.0021(71) 0.0017 0.00035 0.0034(149) 0.0007(54) 0.0019(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 12 c 0. 0. 0.35216(3) 1. 0 d
O1 O2- 18 e 0.30668(16) 0. 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8164808
2 MPOD 1000286
3 MPOD 1000287
4 MPOD 1000288
5 MPOD 1000289
6 MPOD 1000290
7 MPOD 1000291
8 MPOD 1000292
9 MPOD 1000293
10 MPOD 1000295
|
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