LMucko/crystallography-open-database huggingface dataset:
Redetermination of the crystal structure of bis(N-methyl-N-phenyldithiocarbamato- κ2S,S’)copper(II), C16H16CuN2S4
Onwudiwe, Damian C.; Strydom, Christien A.; Hosten, Eric C.; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 17–18; doi:10.1515/ncrs-2014-0225

data_8107638
_publ_section_title
;
 Redetermination of the crystal structure of
 bis(N-methyl-N-phenyldithiocarbamato- \k2S,S&#x2019;)copper(II),
 C16H16CuN2S4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              17
_journal_page_last               18
_journal_paper_doi               10.1515/ncrs-2014-0225
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C16 H16 Cu N2 S4'
_chemical_formula_weight         428.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.2900(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.6067(2)
_cell_length_b                   6.5835(2)
_cell_length_c                   18.5042(5)
_cell_volume                     919.18(4)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.641
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             438
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2012
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_gt          0.0626
_cod_data_source_file            Z-2015-17.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107638
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312324
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi2 S Te2'
_chemical_formula_weight         705.23
_chemical_name_mineral           Tetradymite
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.28540
_cell_length_b                   4.28540
_cell_length_c                   30.02341
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     477.500
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        477.499
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Bi2 Te2 S'
_cod_database_code               2312324
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312325
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb2 S4 Te4'
_chemical_formula_weight         1888.98
_chemical_name_mineral           'Aleksite 7 layer'
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.27010
_cell_length_b                   4.27010
_cell_length_c                   40.41287
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     638.155
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        638.156
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb2 Bi4 Te4 S4'
_cod_database_code               2312325
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312326
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb2 S4 Te4'
_chemical_formula_weight         1888.98
_chemical_name_mineral           'Aleksite 5.9 layer'
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.27221
_cell_length_b                   4.27221
_cell_length_c                   80.73010
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     1276.061
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        1276.062
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb2 Bi4 Te4 S4'
_cod_database_code               2312326
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312327
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb4 S6 Te4'
_chemical_formula_weight         2367.51
_chemical_name_mineral           'Saddlebackite 9 layer'
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.25788
_cell_length_b                   4.25788
_cell_length_c                   16.94310
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     266.018
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           IV
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        266.017
_cod_original_formula_sum        'Pb4 Bi4 Te4 S6'
_cod_database_code               2312327
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312328
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb4 S6 Te4'
_chemical_formula_weight         2367.51
_chemical_name_mineral           'Saddlebackite 7.11 layer'
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.26052
_cell_length_b                   4.26052
_cell_length_c                   33.81797
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     531.623
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           V
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        531.622
_cod_original_formula_sum        'Pb4 Bi4 Te4 S6'
_cod_database_code               2312328
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312329
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb6 S8 Te4'
_chemical_formula_weight         2846.04
_chemical_name_mineral           Unnamed
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.25029
_cell_length_b                   4.25029
_cell_length_c                   61.24237
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     958.120
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           VI
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        958.117
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb6 Bi4 Te4 S8'
_cod_database_code               2312329
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312330
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb8 S10 Te4'
_chemical_formula_weight         3324.57
_chemical_name_mineral           Unnamed
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.24478
_cell_length_b                   4.24478
_cell_length_c                   71.45943
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     1115.066
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           VII
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        1115.068
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb8 Bi4 Te4 S10'
_cod_database_code               2312330
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312331
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb10 S12 Te4'
_chemical_formula_weight         3803.10
_chemical_name_mineral           Hitachiite
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.24282
_cell_length_b                   4.24282
_cell_length_c                   27.31123
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     425.776
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           VIII
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        425.775
_cod_original_formula_sum        'Pb10 Bi4 Te4 S12'
_cod_database_code               2312331
Ab initio crystal structures and relative phase stabilities for the aleksite series, Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
Yao, Jie; Ciobanu, Cristiana L.; Cook, Nigel J.; Ehrig, Kathy; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) 482–494; doi:10.1107/S2052520623008776

data_2312332
_publ_section_title
;
 Ab initio crystal structures and relative phase stabilities for the
 aleksite series,
 Pb<sub>n</sub>Bi<sub>4</sub>Te<sub>4</sub>S<sub>n+2</sub>.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              482
_journal_page_last               494
_journal_paper_doi               10.1107/S2052520623008776
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'Bi4 Pb12 S14 Te4'
_chemical_formula_weight         4281.63
_chemical_name_mineral           Unnamed
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.24175
_cell_length_b                   4.24175
_cell_length_c                   92.27622
_cell_measurement_pressure       0
_cell_measurement_temperature    0
_cell_volume                     1437.840
_computing_cell_refinement       'Vienna Ab Initio Simulation Package (VASP)'
_computing_structure_solution    'Vienna Ab Initio Simulation Package (VASP)'
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      0
_cod_data_source_file            dk5122sup1.cif
_cod_data_source_block           IX
_cod_depositor_comments
'Adding full bibliography for 2312324--2312332.cif.'
_cod_original_cell_volume        1437.842
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb12 Bi4 Te4 S14'
_cod_database_code               2312332
Crystal structure of the photochromic compound 1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene, C18H12F6N2OS
Zheng, Chunhong; Fan, Congbin; Pu, Shouzhi; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 19–20; doi:10.1515/ncrs-2014-9000

data_8107639
_publ_section_title
;
 Crystal structure of the photochromic compound 1-(2-cyano-1,5-dimethyl-
 4-pyrryl)-2-(2-methyl-5-formyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-
 1-ene, C18H12F6N2OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              19
_journal_page_last               20
_journal_paper_doi               10.1515/ncrs-2014-9000
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C18 H12 F6 N2 O S'
_chemical_formula_weight         418.36
_chemical_name_common
;
1-(2-cyano-1,5-dimethyl- 4-pyrryl)-2-(2-methyl-5-formyl-3-
thienyl)-3,3,4,4,5,5-hexafluorocyclopent- 1-ene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.007(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.435(1)
_cell_length_b                   12.9012(9)
_cell_length_c                   8.6788(5)
_cell_volume                     1840.2(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.245
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             848
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2379
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_gt          0.1399
_cod_data_source_file            Z-2015-019.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107639