LMucko/crystallography-open-database huggingface dataset:
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043107
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.12 Zr0.48'
_chemical_formula_weight         204.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.694282(6)
_cell_length_b                   5.694282(6)
_cell_length_c                   8.077236(10)
_cell_measurement_temperature    293
_cell_volume                     261.9031(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82647
_exptl_absorpt_coefficient_mu    9.457
_exptl_crystal_density_diffrn    5.1936
_exptl_crystal_F_000             371
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        82.007
_pd_meas_2theta_range_min        2.186
_pd_meas_number_of_points        21243
_pd_proc_2theta_range_max        82.007
_pd_proc_2theta_range_min        2.186
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0316
_pd_proc_ls_prof_wR_expected     0.0087
_pd_proc_ls_prof_wR_factor       0.0391
_refine_ls_goodness_of_fit_all   4.47
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.0292
_refine_ls_shift/su_mean         0.0024
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0536
_refine_ls_wR_factor_gt          0.0531
_cod_data_source_file            c7dt00352h10.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-I 4;-2c'
_cod_database_code               7043107
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043108
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Zr0.6'
_chemical_formula_weight         210
_chemical_name_systematic        ' ?'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.72625(6)
_cell_length_b                   5.72625(6)
_cell_length_c                   8.13217(13)
_cell_measurement_temperature    293
_cell_volume                     266.653(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.002
_exptl_crystal_density_diffrn    5.2306
_exptl_crystal_F_000             379
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.949
_pd_meas_2theta_range_min        2.750
_pd_meas_number_of_points        3226
_pd_proc_2theta_range_max        163.949
_pd_proc_2theta_range_min        14.8
_pd_proc_ls_background_function  '18 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0490
_pd_proc_ls_prof_wR_expected     0.0203
_pd_proc_ls_prof_wR_factor       0.0684
_refine_ls_goodness_of_fit_all   3.38
_refine_ls_number_constraints    1
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.0395
_refine_ls_shift/su_mean         0.0101
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0712
_refine_ls_wR_factor_gt          0.0712
_cod_data_source_file            c7dt00352h11.cif
_cod_data_source_block           I
_cod_original_cell_volume        266.654(6)
_cod_original_sg_symbol_Hall     '-I 4;-2c'
_cod_database_code               7043108
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043109
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.6'
_chemical_formula_weight         184
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.928119(3)
_cell_length_b                   3.928119(3)
_cell_length_c                   3.928119(3)
_cell_measurement_temperature    293
_cell_volume                     60.61134(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82538
_exptl_absorpt_coefficient_mu    9.502
_exptl_crystal_density_diffrn    5.0405
_exptl_crystal_F_000             84
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        82.005
_pd_meas_2theta_range_min        2.184
_pd_meas_number_of_points        21232
_pd_proc_2theta_range_max        82.005
_pd_proc_2theta_range_min        2.184
_pd_proc_ls_background_function  '18 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0444
_pd_proc_ls_prof_wR_expected     0.0190
_pd_proc_ls_prof_wR_factor       0.0614
_refine_ls_goodness_of_fit_all   3.24
_refine_ls_number_constraints    0
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.0931
_refine_ls_shift/su_mean         0.0066
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0335
_refine_ls_wR_factor_gt          0.0329
_cod_data_source_file            c7dt00352h3.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_database_code               7043109
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043110
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.54 Zr0.06'
_chemical_formula_weight         186.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.94300(4)
_cell_length_b                   3.94300(4)
_cell_length_c                   3.94300(4)
_cell_measurement_temperature    293
_cell_volume                     61.3028(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.007
_exptl_crystal_density_diffrn    5.0541
_exptl_crystal_F_000             85
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.925
_pd_meas_2theta_range_min        2.776
_pd_meas_number_of_points        1418
_pd_proc_2theta_range_max        161.966
_pd_proc_2theta_range_min        6.176
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0403
_pd_proc_ls_prof_wR_expected     0.0099
_pd_proc_ls_prof_wR_factor       0.0556
_refine_ls_goodness_of_fit_all   5.59
_refine_ls_number_constraints    1
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0837
_refine_ls_shift/su_mean         0.0082
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_gt          0.0879
_cod_data_source_file            c7dt00352h4.cif
_cod_data_source_block           I
_cod_original_cell_volume        61.3026(10)
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_database_code               7043110
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043111
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.24 Zr0.36'
_chemical_formula_weight         199.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.664962(9)
_cell_length_b                   5.664962(9)
_cell_length_c                   8.01659(2)
_cell_measurement_temperature    293
_cell_volume                     257.2668(9)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82647
_exptl_absorpt_coefficient_mu    9.467
_exptl_crystal_density_diffrn    5.1529
_exptl_crystal_F_000             95
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        82.007
_pd_meas_2theta_range_min        2.186
_pd_meas_number_of_points        21239
_pd_proc_2theta_range_max        82.007
_pd_proc_2theta_range_min        4.426
_pd_proc_ls_background_function  '20 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0312
_pd_proc_ls_prof_wR_expected     0.0089
_pd_proc_ls_prof_wR_factor       0.0418
_refine_ls_goodness_of_fit_all   4.72
_refine_ls_number_constraints    0
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.0312
_refine_ls_shift/su_mean         0.0051
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0417
_refine_ls_wR_factor_gt          0.0417
_cod_data_source_file            c7dt00352h9.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        257.2669(9)
_cod_original_sg_symbol_Hall     '-I 4;-2c'
_cod_database_code               7043111
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043112
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Zr0.6'
_chemical_formula_weight         210
_chemical_name_systematic        ' ?'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.725077(5)
_cell_length_b                   5.725077(5)
_cell_length_c                   8.132035(8)
_cell_measurement_temperature    293
_cell_volume                     266.5397(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82647
_exptl_absorpt_coefficient_mu    9.447
_exptl_crystal_density_diffrn    5.2329
_exptl_crystal_F_000             379
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        82.007
_pd_meas_2theta_range_min        2.186
_pd_meas_number_of_points        21243
_pd_proc_2theta_range_max        82.007
_pd_proc_2theta_range_min        3.087
_pd_proc_ls_background_function  '18 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0264
_pd_proc_ls_prof_wR_expected     0.0086
_pd_proc_ls_prof_wR_factor       0.0341
_refine_ls_goodness_of_fit_all   3.94
_refine_ls_number_constraints    0
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.0804
_refine_ls_shift/su_mean         0.0027
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0436
_refine_ls_wR_factor_gt          0.0432
_cod_data_source_file            c7dt00352h12.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-I 4;-2c'
_cod_database_code               7043112
Zweikernige aniongruppen [Fe2F10]4- in der kristallstruktur von Sr5Fe3F19
Graulich, J.; Babel, D.; Zeitschrift fur anorganische und allgemeine Chemie 597 (1991) 51–59; doi:10.1002/zaac.19915970108

data_1546127
_publ_section_title
;
 Zweikernige aniongruppen [Fe2F10]4- in der kristallstruktur von Sr5Fe3F19
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1002/zaac.19915970108
_journal_volume                  597
_journal_year                    1991
_chemical_formula_sum            'F19 Fe3 Sr5'
_chemical_formula_weight         966.6
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.294(3)
_cell_length_b                   14.294(3)
_cell_length_c                   7.307(3)
_cell_volume                     1493.0(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    20.23
_exptl_crystal_density_diffrn    4.30
_exptl_crystal_F_000             1756
_refine_ls_number_reflns         502
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0191
_cod_data_source_file            Z-Anorg-Allg-Chem-1991-597-51-59.cif
_cod_data_source_block           Sr5Fe3F19
_cod_original_cell_volume        1493.0(9)
_cod_database_code               1546127
Structure of the potassium tantalum fluoride oxide K3Ta4F7O8
Boukhari, A.; Chaminade, J. P.; Pouchard, M.; Vlasse, M.; Acta Crystallographica, Section B 36 (1980) 237–240; doi:10.1107/S0567740880003019

data_2108045
_publ_section_title
;
 Structure of the potassium tantalum fluoride oxide K3Ta4F7O8
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              237
_journal_page_last               240
_journal_paper_doi               10.1107/S0567740880003019
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'F7 K3 O8 Ta4'
_chemical_formula_weight         1102.07
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   3.918(3)
_cell_length_b                   18.072(7)
_cell_length_c                   19.057(7)
_cell_volume                     1349.4(13)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70929
_exptl_absorpt_coefficient_mu    36.7
_exptl_crystal_density_diffrn    5.42
_exptl_crystal_density_meas      5.35
_refine_ls_number_reflns         1423
_refine_ls_R_factor_gt           0.083
_cod_data_source_file            Acta-Cryst-1980-B36-237-240.cif
_cod_data_source_block           F2Ta4F7O8
_cod_database_code               2108045
Anna Olejniczak; To be published  () –; doi:

data_3000130
_journal_name_full               'To be published'
_chemical_formula_sum            'C13 H16 Cl2 N2 O3'
_chemical_name_common            'quinuclidinum 2,6-dichloro-4-nitrophenolate'
_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                 105.862(5)
_cell_angle_gamma                90
_cell_length_a                   11.9779(6)
_cell_length_b                   11.4024(5)
_cell_length_c                   11.2258(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1474.80(14)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0858
_cod_database_code               3000130
_cod_hold_until_date             2017-10-31
Trigonal prismatic anionic iron (III) complex of a radical o-imino-benzo-semiquinonate derivative: Structural and spectral analysis
Saha, Sandeepta; Choudhury, Chirantan Roy; Gomez Garcia, Carlos J.; Benmansour, Samia; Garribba, Eugenio; Frontera, Antonio; Rizzoli, Corrado; Mitra, Samiran; New J. Chem. 41 (2017) 7283–7291; doi:10.1039/C7NJ01212H

data_7056278
_publ_section_title
;
 Trigonal prismatic anionic iron (III) complex of a radical
 o-imino-benzo-semiquinonate derivative: Structural and spectral analysis
;
_journal_issue                   15
_journal_name_full               'New J. Chem.'
_journal_page_first              7283
_journal_page_last               7291
_journal_paper_doi               10.1039/C7NJ01212H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C48 H61 Cl2 Fe N3 O6'
_chemical_formula_weight         902.750
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2015-03-19
_audit_creation_method           'ModiCIF v2.00'
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 110.746(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.998(4)
_cell_length_b                   13.587(3)
_cell_length_c                   22.207(5)
_cell_volume                     5078(2)
_refine_ls_R_factor_all          0.133
_cod_data_source_file            c7nj01212h2.cif
_cod_data_source_block           JU586
_cod_original_cell_volume        5078.4(20)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7056278