LMucko/crystallography-open-database huggingface dataset:
Cocrystallizing Agents for Amino Acids. I. The Crystal Structure of L-Glutamic Acid.2-Methylimidazole
Gorbitz, Carl Henrik; Husdal, Johanne; Acta Chemica Scandinavica 50 (1996) 796–801; doi:10.3891/acta.chem.scand.50-0796

data_1557588
_publ_section_title
;
 Cocrystallizing Agents for Amino Acids. I. The Crystal Structure of
 L-Glutamic Acid.2-Methylimidazole
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              796
_journal_page_last               801
_journal_paper_doi               10.3891/acta.chem.scand.50-0796
_journal_volume                  50
_journal_year                    1996
_chemical_formula_sum            'C9 H15.5 N3 O4.25'
_chemical_formula_weight         233.74
_chemical_name_common
;
L-Glutamic Acid.2-Methylimidazole
;
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 131.39(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   19.487(6)
_cell_length_b                   7.935(3)
_cell_length_c                   20.351(5)
_cell_volume                     2360.9(15)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_density_diffrn    1.315
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4578
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_ref         0.124
_cod_data_source_file            Acta-Chem-Scand-1996-50-796.cif
_cod_data_source_block           1
_cod_original_cell_volume        2361(1)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1557588
Structural Factors Influencing Linear M−H−M Bonding in Bis(dialkylphosphino)methane Complexes of Nickel
Tyree, William S.; Vicic, David A.; Piccoli, Paula M. B.; Schultz, Arthur J.; Inorganic Chemistry 45 (2006) 8853–8855; doi:10.1021/ic0617036

data_4333195
_publ_section_title
;
 Structural Factors Influencing Linear M&#x2212;H&#x2212;M Bonding in
 Bis(dialkylphosphino)methane Complexes of Nickel
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8853
_journal_page_last               8855
_journal_paper_doi               10.1021/ic0617036
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C26 H61 Cl2 Ni2 P4'
_chemical_formula_weight         685.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.958(15)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.3430(30)
_cell_length_b                   14.8820(30)
_cell_length_c                   16.2130(30)
_cell_volume                     3452.5(12)
_pd_block_id
2005-05-19T11:24|NI2HCL2_phase1|Paul_M._B._Piccoli||
_pd_phase_name                   ni2hcl2
_cod_data_source_file            ic0617036sup1.cif
_cod_data_source_block           NI2HCL2_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (330
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (193 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4333195
Getting Harder: Cobalt(III)-Template Synthesis of Catenanes and Rotaxanes
Leigh, David A.; Lusby, Paul J.; McBurney, Roy T.; Morelli, Alessandra; Slawin, Alexandra M. Z.; Thomson, Andrew R.; Walker, D. Barney; Journal of the American Chemical Society 131 (2009) 3762–3771; doi:10.1021/ja809627j

data_4119121
_publ_section_title
;
 Getting Harder: Cobalt(III)-Template Synthesis of Catenanes and Rotaxanes
;
_journal_coden_ASTM              JACSAT
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3762
_journal_page_last               3771
_journal_paper_doi               10.1021/ja809627j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C33 H40 N4 O4'
_chemical_formula_weight         556.690
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             08-04-21
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-04-21
_cell_angle_alpha                101.182(4)
_cell_angle_beta                 90.581(4)
_cell_angle_gamma                100.776(4)
_cell_formula_units_Z            4
_cell_length_a                   10.2200(14)
_cell_length_b                   15.396(3)
_cell_length_c                   19.845(3)
_cell_volume                     3005.8(9)
_refine_ls_R_factor_all          0.052
_cod_duplicate_entry             4104023
_cod_data_source_file            ja809627jsup2.cif
_cod_data_source_block           dled60N
_cod_depositor_comments
;
Replacing value '-' with '?' for the following tags 
'_chemical_name_common', '_chemical_name_systematic'.

Antanas Vaitkus, 2015-02-20

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-09

 Marked entry as a duplicate of entry 4104023.

 Antanas Vaitkus,
 2019-10-09
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4119121
X-ray powder diffraction beamline at D10B of LNLS: application to the Ba2FeReO6double perovskite
Ferreira, Fabio Furlan; Granado, Eduardo; Carvalho Jr, Wilson; Kycia, Stefan W.; Bruno, Daniele; Droppa Jr, Roosevelt; Journal of Synchrotron Radiation 13 (2005) 46–53; doi:10.1107/S0909049505039208

data_1513301
_publ_section_title
;
 X-ray powder diffraction beamline at D10B of LNLS: application to the
 Ba2FeReO6double perovskite
;
_journal_coeditor_code           ML5212
_journal_issue                   1
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              46
_journal_page_last               53
_journal_paper_doi               10.1107/S0909049505039208
_journal_volume                  13
_journal_year                    2005
_chemical_formula_analytical     'Fe3 O4'
_chemical_formula_moiety         'Fe3 O4'
_chemical_formula_structural     'Fe3 O4'
_chemical_formula_sum            'Fe3 O4'
_chemical_formula_weight         231.54
_chemical_name_common            'iron oxide'
_chemical_name_systematic        'iron oxide'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.3814(5)
_cell_length_b                   8.3814
_cell_length_c                   8.3814
_cell_measurement_temperature    14
_cell_volume                     588.78(4)
_computing_structure_solution    'GSAS (Larson & Von Dreele, 2001)'
_cod_data_source_file            ml5212sup1.cif
_cod_data_source_block           T14KBST_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (27 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        588.78(10)
_cod_original_sg_symbol_Hall     'F d -3 m'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1513301
X-ray powder diffraction beamline at D10B of LNLS: application to the Ba2FeReO6double perovskite
Ferreira, Fabio Furlan; Granado, Eduardo; Carvalho Jr, Wilson; Kycia, Stefan W.; Bruno, Daniele; Droppa Jr, Roosevelt; Journal of Synchrotron Radiation 13 (2005) 46–53; doi:10.1107/S0909049505039208

data_1513302
_publ_section_title
;
 X-ray powder diffraction beamline at D10B of LNLS: application to the
 Ba2FeReO6double perovskite
;
_journal_coeditor_code           ML5212
_journal_issue                   1
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              46
_journal_page_last               53
_journal_paper_doi               10.1107/S0909049505039208
_journal_volume                  13
_journal_year                    2005
_chemical_formula_analytical     'Ba2 Fe Re O6'
_chemical_formula_moiety         'Ba2 Fe Re O6'
_chemical_formula_structural     'Ba2 Fe Re O6'
_chemical_formula_sum            'Ba Fe0.5 O3 Re0.5'
_chemical_formula_weight         306.36
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.68278(2)
_cell_length_b                   5.682775
_cell_length_c                   8.02337(5)
_cell_measurement_temperature    14
_cell_volume                     259.1064(19)
_computing_structure_solution    'GSAS (Larson & Von Dreele, 2001)'
_cod_data_source_file            ml5212sup1.cif
_cod_data_source_block           T14KBST_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (106
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (720 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        259.106(2)
_cod_original_sg_symbol_Hall     'I 4/m m m'
_cod_original_formula_sum        'Ba Fe0.50 O3 Re0.50'
_cod_database_code               1513302
X-ray powder diffraction beamline at D10B of LNLS: application to the Ba2FeReO6double perovskite
Ferreira, Fabio Furlan; Granado, Eduardo; Carvalho Jr, Wilson; Kycia, Stefan W.; Bruno, Daniele; Droppa Jr, Roosevelt; Journal of Synchrotron Radiation 13 (2005) 46–53; doi:10.1107/S0909049505039208

data_1513303
_publ_section_title
;
 X-ray powder diffraction beamline at D10B of LNLS: application to the
 Ba2FeReO6double perovskite
;
_journal_coeditor_code           ML5212
_journal_issue                   1
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              46
_journal_page_last               53
_journal_paper_doi               10.1107/S0909049505039208
_journal_volume                  13
_journal_year                    2005
_chemical_formula_analytical     Ba2FeReO6
_chemical_formula_moiety         Ba2FeReO6
_chemical_formula_structural     Ba2FeReO6
_chemical_formula_sum            'Ba Fe0.5 O3 Re0.5'
_chemical_formula_weight         306.36
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.063327(13)
_cell_length_b                   8.063327
_cell_length_c                   8.063327
_cell_measurement_temperature    400
_cell_volume                     524.2553(8)
_computing_structure_solution    'GSAS (Larson & Von Dreele, 2001)'
_cod_data_source_file            ml5212sup1.cif
_cod_data_source_block           T400KBST_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (100
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (66 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        524.255(3)
_cod_original_sg_symbol_Hall     'F m 3 m'
_cod_original_sg_symbol_H-M      'F m 3 m'
_cod_original_formula_sum        'Ba Fe0.50 O3 Re0.50'
_cod_database_code               1513303
X-ray powder diffraction beamline at D10B of LNLS: application to the Ba2FeReO6double perovskite
Ferreira, Fabio Furlan; Granado, Eduardo; Carvalho Jr, Wilson; Kycia, Stefan W.; Bruno, Daniele; Droppa Jr, Roosevelt; Journal of Synchrotron Radiation 13 (2005) 46–53; doi:10.1107/S0909049505039208

data_1513304
_publ_section_title
;
 X-ray powder diffraction beamline at D10B of LNLS: application to the
 Ba2FeReO6double perovskite
;
_journal_coeditor_code           ML5212
_journal_issue                   1
_journal_name_full               'Journal of Synchrotron Radiation'
_journal_page_first              46
_journal_page_last               53
_journal_paper_doi               10.1107/S0909049505039208
_journal_volume                  13
_journal_year                    2005
_chemical_formula_analytical     'Fe3 O4'
_chemical_formula_moiety         'Fe3 O4'
_chemical_formula_structural     'Fe3 O4'
_chemical_formula_sum            'Fe3 O4'
_chemical_formula_weight         231.54
_chemical_name_common            'iron oxide'
_chemical_name_systematic        'iron oxide'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.3985(5)
_cell_length_b                   8.3985
_cell_length_c                   8.3985
_cell_measurement_temperature    400
_cell_volume                     592.39(4)
_computing_structure_solution    'GSAS (Larson & Von Dreele, 2001)'
_cod_data_source_file            ml5212sup1.cif
_cod_data_source_block           T400KBST_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (27 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        592.38(10)
_cod_original_sg_symbol_Hall     'F d -3 m'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1513304
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2105717
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 Ca F6 O6 S2'
_chemical_formula_weight         338.20
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.60549(3)
_cell_length_b                   5.605486
_cell_length_c                   31.1417(2)
_cell_volume                     847.422(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   2.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          1.97
_refine_ls_shift/su_mean         0.11
_reflns_number_total             119
_cod_duplicate_entry             2100506
_cod_data_source_file            sn5032sup1.cif
_cod_data_source_block           CATF_RV_R-3_TEST_publ
_cod_original_cell_volume        847.420(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C2 Ca F6.00 O6.00 S2'
_cod_database_code               2105717
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2105718
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 Cu F6 O6 S2'
_chemical_formula_weight         361.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                103.523(3)
_cell_angle_beta                 118.085(3)
_cell_angle_gamma                79.459(3)
_cell_formula_units_Z            1
_cell_length_a                   4.98965(19)
_cell_length_b                   10.7668(4)
_cell_length_c                   4.82189(17)
_cell_volume                     221.403(16)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.24804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.42
_refine_ls_shift/su_mean         0.08
_reflns_number_total             659
_cod_duplicate_entry             2100507
_cod_data_source_file            sn5032sup1.cif
_cod_data_source_block           CUTF_RV_publ
_cod_original_cell_volume        221.402(14)
_cod_database_code               2105718
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2105719
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 F6 O6 S2 Zn'
_chemical_formula_weight         363.50
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   4.97873(6)
_cell_length_b                   4.97873
_cell_length_c                   31.3165(7)
_cell_volume                     672.266(17)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.24804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          1.58
_refine_ls_shift/su_mean         0.69
_reflns_number_total             231
_cod_duplicate_entry             2100508
_cod_data_source_file            sn5032sup1.cif
_cod_data_source_block           ZNTF_RV_publ
_cod_original_cell_volume        672.27(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C2 F6.00 O6.00 S2 Zn'
_cod_database_code               2105719