LMucko/crystallography-open-database huggingface dataset:
Structural and electronic transformations in quadruple iron perovskite Ca1-xSrxCu3Fe4O12
Yamada, I.; Shiro, K.; Hayashi, N.; Kawaguchi, S.; Kawakami, T.; Takahashi, R.; Irifune, T.; Journal of Asian Ceramic Societies 175 (2017) 5–169; doi:

data_1546372
_publ_section_title
;
 Structural and electronic transformations in quadruple iron perovskite
 Ca1-xSrxCu3Fe4O12
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              5
_journal_page_last               169
_journal_volume                  175
_journal_year                    2017
_chemical_formula_sum            'Ca0.2 Cu3 Fe4 O12 Sr0.8'
_chemical_name_common            'Ca0.2Sr0.8Cu3Fe4O12 at 20 K'
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.35387(14)
_cell_length_b                   7.35387(14)
_cell_length_c                   7.35387(14)
_cell_volume                     397.693(13)
_diffrn_ambient_temperature      20
_cod_data_source_file            Ca0.2Sr0.8Cu3Fe4O12-20K.cif
_cod_data_source_block           Ca0.2Sr0.8Cu3Fe4O12-20K
_cod_original_formula_sum        'Ca0.2 Sr0.8 Cu3 Fe4 O12'
_cod_database_code               1546372
Determination of the cationic arrangement in Sn2F6 from neutron powder diffraction
Ruchaud, N; Mirambet, C.; Fournes, L.; Grannec, J.; Soubeyroux, J. L.; Zeitschrift fur anorganische und allgemeine Chemie 590 (1990) 173–180; doi:

data_1546375
_publ_section_title
;
 Determination of the cationic arrangement in Sn2F6 from neutron powder
 diffraction
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              173
_journal_page_last               180
_journal_volume                  590
_journal_year                    1990
_chemical_formula_sum            'F3 Sn'
_chemical_formula_weight         175.705
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.321(4)
_cell_length_b                   8.321(4)
_cell_length_c                   8.321(4)
_cell_volume                     576.1(5)
_diffrn_ambient_temperature      497
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.524
_exptl_crystal_density_diffrn    4.052
_refine_ls_R_I_factor            0.046
_cod_data_source_file            Z-Anorg-Allg-Chem-1990-590-173-180.cif
_cod_data_source_block           Sn2F6
_cod_original_cell_volume        576.1(8)
_cod_database_code               1546375
Crystal structure refinements of sodium trifluorometallates NaMF3 (M = Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of orthorhombic fluoroperovskites
Lutgert, B.; Babel, D.; Zeitschrift fur anorganische und allgemeine Chemie 616 (1992) 133–140; doi:

data_1546376
_publ_section_title
;
 Crystal structure refinements of sodium trifluorometallates NaMF3 (M =
 Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of
 orthorhombic fluoroperovskites
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              133
_journal_page_last               140
_journal_volume                  616
_journal_year                    1992
_chemical_formula_sum            'F3 Mg Na'
_chemical_formula_weight         104.29
_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                   5.325(3)
_cell_length_b                   5.484(3)
_cell_length_c                   7.654(3)
_cell_volume                     223.5(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.75
_exptl_crystal_density_diffrn    3.085
_exptl_crystal_F_000             200
_refine_ls_number_reflns         257
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_gt          0.0208
_refine_ls_wR_factor_ref         0.0243
_cod_data_source_file            Z-Anorg-Allg-Chem-1992-616-133-140-1.cif
_cod_data_source_block           NaMgF3
_cod_database_code               1546376
Crystal structure refinements of sodium trifluorometallates NaMF3 (M = Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of orthorhombic fluoroperovskites
Lutgert, B.; Babel, D.; Zeitschrift fur anorganische und allgemeine Chemie 616 (1992) 133–140; doi:

data_1546377
_publ_section_title
;
 Crystal structure refinements of sodium trifluorometallates NaMF3 (M =
 Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of
 orthorhombic fluoroperovskites
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              133
_journal_page_last               140
_journal_volume                  616
_journal_year                    1992
_chemical_formula_sum            'F3 Na Ni'
_chemical_formula_weight         138.67
_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                   5.366(1)
_cell_length_b                   5.530(1)
_cell_length_c                   7.695(1)
_cell_volume                     228.34(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.52
_exptl_crystal_density_diffrn    4.034
_exptl_crystal_F_000             264
_refine_ls_number_reflns         198
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_gt          0.0174
_refine_ls_wR_factor_ref         0.0207
_cod_data_source_file            Z-Anorg-Allg-Chem-1992-616-133-140-2.cif
_cod_data_source_block           NaNiF3
_cod_database_code               1546377
Crystal structure refinements of sodium trifluorometallates NaMF3 (M = Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of orthorhombic fluoroperovskites
Lutgert, B.; Babel, D.; Zeitschrift fur anorganische und allgemeine Chemie 616 (1992) 133–140; doi:

data_1546378
_publ_section_title
;
 Crystal structure refinements of sodium trifluorometallates NaMF3 (M =
 Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of
 orthorhombic fluoroperovskites
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              133
_journal_page_last               140
_journal_volume                  616
_journal_year                    1992
_chemical_formula_sum            'F3 Na Zn'
_chemical_formula_weight         145.37
_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                   5.409(1)
_cell_length_b                   5.579(1)
_cell_length_c                   7.765(1)
_cell_volume                     234.32(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    10.72
_exptl_crystal_density_diffrn    4.120
_exptl_crystal_F_000             272
_refine_ls_number_reflns         190
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_gt          0.0239
_refine_ls_wR_factor_ref         0.0234
_cod_data_source_file            Z-Anorg-Allg-Chem-1992-616-133-140-3.cif
_cod_data_source_block           NaZnF3
_cod_database_code               1546378
Crystal structure refinements of sodium trifluorometallates NaMF3 (M = Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of orthorhombic fluoroperovskites
Lutgert, B.; Babel, D.; Zeitschrift fur anorganische und allgemeine Chemie 616 (1992) 133–140; doi:

data_1546379
_publ_section_title
;
 Crystal structure refinements of sodium trifluorometallates NaMF3 (M =
 Mg, Co, Ni, Zn) : tilting of octahedra and tolerance factor of
 orthorhombic fluoroperovskites
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              133
_journal_page_last               140
_journal_volume                  616
_journal_year                    1992
_chemical_formula_sum            'Co F3 Na'
_chemical_formula_weight         138.92
_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                   5.422(1)
_cell_length_b                   5.606(1)
_cell_length_c                   7.786(1)
_cell_volume                     236.66(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.23
_exptl_crystal_density_diffrn    3.899
_exptl_crystal_F_000             260
_refine_ls_number_reflns         347
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_gt          0.0286
_refine_ls_wR_factor_ref         0.0297
_cod_data_source_file            Z-Anorg-Allg-Chem-1992-616-133-140-4.cif
_cod_data_source_block           NaCoF3
_cod_database_code               1546379
The crystal structure of SrIrO3
Schmalle, H.; Gurtner, Ch.; Oswald, H. R.; Reller, A.; Zeitschrift fur Kristallographie 191 (1990) 239–247; doi:

data_8104531
_publ_section_title
;
 The crystal structure of SrIrO3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              239
_journal_page_last               247
_journal_volume                  191
_journal_year                    1990
_chemical_formula_sum            'Ir O3 Sr'
_chemical_formula_weight         327.817
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            12
_cell_length_a                   9.340(2)
_cell_length_b                   9.340(2)
_cell_length_c                   9.340(2)
_cell_volume                     814.8(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    67.904
_exptl_crystal_density_diffrn    8.017
_exptl_crystal_F_000             1668
_refine_ls_number_parameters     21
_refine_ls_number_reflns         336
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_gt          0.0183
_refine_ls_wR_factor_ref         0.0232
_cod_data_source_file            Z-fur-Krist-1990-191-239-247.cif
_cod_data_source_block           SrIrO3
_cod_original_cell_volume        814.8(5)
_cod_database_code               8104531
Insights into the Mechanism Related to the Phase Transition from α-Fe2O3 to γ-Fe2O3 Nanoparticles Induced by Thermal Treatment and Laser Irradiation
El Mendili, Yassine; Bardeau, Jean-François; Randrianantoandro, Nirina; Grasset, Fabien; Greneche, Jean-Marc; The Journal of Physical Chemistry C 116 (2012) 23785–23792; doi:10.1021/jp308418x

data_1546383
_publ_section_title
;
 Insights into the Mechanism Related to the Phase Transition from
 \a-Fe2O3 to \g-Fe2O3 Nanoparticles Induced by Thermal Treatment and
 Laser Irradiation
;
_journal_issue                   44
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              23785
_journal_page_last               23792
_journal_paper_doi               10.1021/jp308418x
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'Fe2 O3'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.03
_cell_length_b                   5.03
_cell_length_c                   13.75
_cell_volume                     301.279
_cod_data_source_file            0000001.cif
_cod_data_source_block           0000001
_cod_original_cell_volume        260.6214
_cod_database_code               1546383
Impact of a sulphidogenic environment on the corrosion behavior of carbon steel at 90 °C
El Mendili, Y.; Abdelouas, A.; Bardeau, J.-F.; RSC Advances 3 (2013) 15148–15156; doi:10.1039/C3RA42221F

data_7228542
_publ_section_title
;
 Impact of a sulphidogenic environment on the corrosion behavior of carbon
 steel at 90 \%C
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              15148
_journal_page_last               15156
_journal_paper_doi               10.1039/C3RA42221F
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'Fe S2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.42
_cell_length_b                   5.42
_cell_length_c                   5.42
_cell_volume                     159.220
_cod_data_source_file            0000004.cif
_cod_data_source_block           0000004
_cod_original_cell_volume        158.9558
_cod_original_formula_sum        'Fe1 S2'
_cod_database_code               7228542
Erdalkakihydrogenfluoride SrF(HF~2~) und BaF(HF~2~)
Massa, Werner; Herdtweck, Eberhardt; Acta Crystallographica, Section C: Crystal Structure Communications 39 (1983) 509–512; doi:10.1107/s0108270183005314

data_2020753
_publ_section_title
;
 Erdalkakihydrogenfluoride SrF(HF~2~) und BaF(HF~2~)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              509
_journal_page_last               512
_journal_paper_doi               10.1107/s0108270183005314
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'F3 H Sr'
_chemical_formula_weight         145.623
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 117.63(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.097(1)
_cell_length_b                   3.942(1)
_cell_length_c                   4.851(1)
_cell_volume                     120.24(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    21.91
_exptl_crystal_density_diffrn    4.022
_exptl_crystal_F_000             132
_refine_ls_number_reflns         621
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_gt          0.029
_cod_data_source_file            Acta-Cryst-1983-C39-509-512-1.cif
_cod_data_source_block           SrHF3
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'H F3 Sr'
_cod_database_code               2020753
Erdalkakihydrogenfluoride SrF(HF~2~) und BaF(HF~2~)
Massa, Werner; Herdtweck, Eberhardt; Acta Crystallographica, Section C: Crystal Structure Communications 39 (1983) 509–512; doi:10.1107/s0108270183005314

data_2020754
_publ_section_title
;
 Erdalkakihydrogenfluoride SrF(HF~2~) und BaF(HF~2~)
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   5
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              509
_journal_page_last               512
_journal_paper_doi               10.1107/s0108270183005314
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'Ba F3 H'
_chemical_formula_weight         195.33
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 115.52(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.300(1)
_cell_length_b                   4.312(1)
_cell_length_c                   4.990(1)
_cell_volume                     141.75(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    13.04
_exptl_crystal_density_diffrn    4.576
_exptl_crystal_F_000             168
_refine_ls_number_reflns         675
_refine_ls_R_factor_gt           0.019
_refine_ls_wR_factor_gt          0.016
_cod_data_source_file            Acta-Cryst-1983-C39-509-512-2.cif
_cod_data_source_block           BaHF3
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'H Ba F3'
_cod_database_code               2020754
Structures of two polymorphs of MnF3.3H2O
Molinier, Michel; Massa, Werner; Journal of Fluorine Chemistry 57 (1992) 139–146; doi:

data_1546402
_publ_section_title
;
 Structures of two polymorphs of MnF3.3H2O
;
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              139
_journal_page_last               146
_journal_volume                  57
_journal_year                    1992
_chemical_formula_moiety         'F4 H4 Mn O2, F2 H8 Mn O4'
_chemical_formula_sum            'F3 H6 Mn O3'
_chemical_formula_weight         165.98
_space_group_IT_number           14
_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                 97.71(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.413(1)
_cell_length_b                   9.618(1)
_cell_length_c                   6.370(1)
_cell_volume                     510.78(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.47
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_F_000             328
_refine_ls_number_parameters     69
_refine_ls_number_reflns         650
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_gt          0.0295
_cod_data_source_file            J-Fluor-Chem-1992-57-139-146-1.cif
_cod_data_source_block           MnF3-3H2O-I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H6 F3 Mn O3'
_cod_database_code               1546402
Structures of two polymorphs of MnF3.3H2O
Molinier, Michel; Massa, Werner; Journal of Fluorine Chemistry 57 (1992) 139–146; doi:

data_1546403
_publ_section_title
;
 Structures of two polymorphs of MnF3.3H2O
;
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              139
_journal_page_last               146
_journal_volume                  57
_journal_year                    1992
_chemical_formula_moiety         'F4 H4 Mn O2, F2 H8 Mn O4'
_chemical_formula_sum            'F3 H6 Mn O3'
_chemical_formula_weight         165.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 100.51(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.481(7)
_cell_length_b                   9.473(6)
_cell_length_c                   6.473(4)
_cell_volume                     511.3(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.47
_exptl_crystal_density_diffrn    2.16
_exptl_crystal_F_000             328
_refine_ls_number_parameters     69
_refine_ls_number_reflns         710
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.0291
_cod_data_source_file            J-Fluor-Chem-1992-57-139-146-2.cif
_cod_data_source_block           MnF3-3H2O-II
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'H6 F3 Mn O3'
_cod_database_code               1546403
Five 1D to 3D Zn(II)/Mn(II)-CPs Based on Dicarboxyphenyl-terpyridine Ligand: Stepwise Adsorptivity and Magnetic Properties
Bai, Nannan; Hou, Lei; Gao, Ruicheng; Liang, Ji Ye; Yang, Fan; Wang, Yao-Yu; CrystEngComm  (2017) –; doi:10.1039/C7CE00786H

data_7228559
_publ_section_title
;
 Five 1D to 3D Zn(II)/Mn(II)-CPs Based on Dicarboxyphenyl-terpyridine
 Ligand: Stepwise Adsorptivity and Magnetic Properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00786H
_journal_year                    2017
_chemical_formula_sum            'C23 H14 Cl Mn N3 O4'
_chemical_formula_weight         486.760
_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             2016-07-27
_audit_creation_method           Olex2
_audit_update_record
;
2017-04-26 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                78.643(2)
_cell_angle_beta                 87.650(2)
_cell_angle_gamma                79.496(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6165(14)
_cell_length_b                   10.7021(17)
_cell_length_c                   10.9629(17)
_cell_volume                     974.5(3)
_refine_ls_R_factor_all          0.087
_cod_data_source_file            c7ce00786h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2024-06-04
Formula fixed to be consistent with the atom list
                 miguel
;
_cod_original_formula_sum            C23
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7228559