LMucko/crystallography-open-database huggingface dataset:
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574851
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Br16 Li16'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.99995413
_cell_angle_beta                 89.99997177
_cell_angle_gamma                89.99349868
_cell_formula_units_Z            16
_cell_length_a                   9.23216381
_cell_length_b                   11.11977739
_cell_length_c                   8.92893382
_cell_volume                     916.641
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           LiBr_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        916.64082556
_cod_original_formula_sum        'Li16 Br16'
_cod_database_code               1574851
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574852
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     LiI
_chemical_formula_sum            'I8 Li8'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000328
_cell_angle_beta                 90.00002188
_cell_angle_gamma                89.99996486
_cell_formula_units_Z            8
_cell_length_a                   8.59968677
_cell_length_b                   9.33258631
_cell_length_c                   7.37288568
_cell_volume                     591.728
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           LiI_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        591.72803807
_cod_original_formula_sum        'Li8 I8'
_cod_database_code               1574852
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574853
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     LiBr
_chemical_formula_sum            'Br18 Li18'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00743816
_cell_angle_beta                 89.99210822
_cell_angle_gamma                120.00312255
_cell_formula_units_Z            18
_cell_length_a                   11.54482368
_cell_length_b                   11.54484693
_cell_length_c                   7.91932462
_cell_volume                     914.072
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           LiBr_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        914.07238761
_cod_original_formula_sum        'Li18 Br18'
_cod_database_code               1574853
The search for superionic solid-state electrolytes using a physics-informed generative model.
Nguyen, Tri Minh; Tawfik, Sherif Abdulkader; Tran, Truyen; Gupta, Sunil; Rana, Santu; Venkatesh, Svetha; Materials horizons 12 (2025) 6945–6955; doi:10.1039/d5mh00767d

data_1574854
_publ_section_title
;
 The search for superionic solid-state electrolytes using a
 physics-informed generative model.
;
_journal_issue                   17
_journal_name_full               'Materials horizons'
_journal_page_first              6945
_journal_page_last               6955
_journal_paper_doi               10.1039/d5mh00767d
_journal_volume                  12
_journal_year                    2025
_chemical_formula_structural     NaBr
_chemical_formula_sum            'Br18 Na18'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00040703
_cell_angle_beta                 89.99959691
_cell_angle_gamma                120.00469729
_cell_formula_units_Z            18
_cell_length_a                   12.42857248
_cell_length_b                   12.42857263
_cell_length_c                   7.90695563
_cell_volume                     1057.698
_cod_data_source_file            d5mh00767d2.cif
_cod_data_source_block           NaBr_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574820--1574854.cif.'
_cod_original_cell_volume        1057.69847618
_cod_original_formula_sum        'Na18 Br18'
_cod_database_code               1574854
M. Abdelhamid Shahat; To be published in Scientific Reports  () –; doi:

data_3000607
_journal_name_full               'To be published in Scientific Reports'
_chemical_formula_sum            'Al2 H4 O9 Si2'
_chemical_name_common            Kaolinite
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.17
_cell_angle_gamma                90.0
_cell_length_a                   5.153
_cell_length_b                   8.943
_cell_length_c                   7.391
_cell_volume                     331.643
_cod_database_code               3000607
_cod_hold_until_date             2026-01-03
_cod_depositor_requested_release_date 2026-01-03
Rakovský, Erik; Šebesta, Radovan; To be published  () –; doi:

data_3000608
_journal_name_full               'To be published'
_chemical_formula_sum            'C19 H19 Fe N S'
_chemical_name_systematic        (S)-N-(1-phenylethyl)ferrocenylthioamide
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.774(12)
_cell_angle_gamma                90
_cell_length_a                   5.8832(8)
_cell_length_b                   12.6346(13)
_cell_length_c                   10.7293(18)
_cell_measurement_temperature    100
_cell_volume                     788.20(19)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.0708
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1078
_cod_database_code               3000608
_cod_hold_until_date             2026-01-21
_cod_depositor_requested_release_date 2026-01-21
Rakovský, Erik; Šebesta, Radovan; To be published  () –; doi:

data_3000609
_journal_name_full               'To be published'
_chemical_formula_sum            'C19 H19 Fe N S'
_chemical_name_systematic        (S)-N-(1-phenylethyl)ferrocenylthioamide
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.774(12)
_cell_angle_gamma                90
_cell_length_a                   5.8832(8)
_cell_length_b                   12.6346(13)
_cell_length_c                   10.7293(18)
_cell_measurement_temperature    100
_cell_volume                     788.20(19)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1087
_cod_database_code               3000609
_cod_hold_until_date             2026-01-21
_cod_depositor_requested_release_date 2026-01-21
Structure, magnetism and thermal stability of the <i>n</i> = 3 Ruddlesden-Popper oxyfluoride La<sub>4</sub>Ni<sub>3</sub>O<sub>8.4</sub>F<sub>3.5</sub>.
Geßner, Jakob; Ebbinghaus, Stefan G.; Jacobs, Jonas; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12678–12688; doi:10.1039/d5dt01138h

data_7719123
_publ_section_title
;
 Structure, magnetism and thermal stability of the <i>n</i> = 3
 Ruddlesden-Popper oxyfluoride
 La<sub>4</sub>Ni<sub>3</sub>O<sub>8.4</sub>F<sub>3.5</sub>.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12678
_journal_page_last               12688
_journal_paper_doi               10.1039/d5dt01138h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'F7 La8 Ni6 O17'
_chemical_formula_weight         1868.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_audit_update_record
;
2025-06-13 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.848(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.42064(31)
_cell_length_b                   5.50812(28)
_cell_length_c                   29.9823(18)
_cell_measurement_temperature    300
_cell_volume                     895.10(9)
_diffrn_ambient_temperature      300.0
_exptl_crystal_density_diffrn    6.9324
_pd_block_id                     2025-05-14T12:39|ND_Only_fin|phase_1|noname
_pd_phase_name                   P21_a
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_refine_diff_density_max         130.205
_refine_diff_density_min         -9.202
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d5dt01138h2.cif
_cod_data_source_block           ND_Only_fin_phase_0
_cod_depositor_comments          'Adding full bibliography for 7719123.cif.'
_cod_original_cell_volume        895.10(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7719123
Sarang Srikanth; To be published  () –; doi:

data_3000610
_journal_name_full               'To be published'
_chemical_formula_sum            'Cl6 Cs2 Cu Sb'
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                60.00000000
_cell_angle_beta                 60.00000000
_cell_angle_gamma                60.00000000
_cell_length_a                   7.43151974
_cell_length_b                   7.43151974
_cell_length_c                   7.43151974
_cell_volume                     290.214
_cod_database_code               3000610
_cod_hold_until_date             2026-01-25
_cod_depositor_requested_release_date 2026-01-25
Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study.
Zhu, Jinlong; Wang, Yonggang; Li, Shuai; Howard, John W; Neuefeind, Jörg; Ren, Yang; Wang, Hui; Liang, Chengdu; Yang, Wenge; Zou, Ruqiang; Jin, Changqing; Zhao, Yusheng; Inorganic chemistry 55 (2016) 5993–5998; doi:10.1021/acs.inorgchem.6b00444

data_4350837
_publ_section_title
;
 Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and
 Na4OI2: An in Situ Neutron Diffraction Study.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5993
_journal_page_last               5998
_journal_paper_doi               10.1021/acs.inorgchem.6b00444
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Br Na3 O'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.5674(1)
_cell_length_b                   4.5674(1)
_cell_length_c                   4.5674(1)
_cell_volume                     95.281(4)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            Zhu2016a.cif
_cod_data_source_block           Zhu2016a_Na3OBr_300K
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        Na3OBr
_cod_database_code               4350837
Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study.
Zhu, Jinlong; Wang, Yonggang; Li, Shuai; Howard, John W; Neuefeind, Jörg; Ren, Yang; Wang, Hui; Liang, Chengdu; Yang, Wenge; Zou, Ruqiang; Jin, Changqing; Zhao, Yusheng; Inorganic chemistry 55 (2016) 5993–5998; doi:10.1021/acs.inorgchem.6b00444

data_4350838
_publ_section_title
;
 Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and
 Na4OI2: An in Situ Neutron Diffraction Study.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5993
_journal_page_last               5998
_journal_paper_doi               10.1021/acs.inorgchem.6b00444
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Br Na3 O'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.5774(1)
_cell_length_b                   4.5774(1)
_cell_length_c                   4.5774(1)
_cell_volume                     95.908(4)
_diffrn_ambient_temperature      400
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            Zhu2016a.cif
_cod_data_source_block           Zhu2016a_Na3OBr_400K
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        Na3OBr
_cod_database_code               4350838
Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study.
Zhu, Jinlong; Wang, Yonggang; Li, Shuai; Howard, John W; Neuefeind, Jörg; Ren, Yang; Wang, Hui; Liang, Chengdu; Yang, Wenge; Zou, Ruqiang; Jin, Changqing; Zhao, Yusheng; Inorganic chemistry 55 (2016) 5993–5998; doi:10.1021/acs.inorgchem.6b00444

data_4350839
_publ_section_title
;
 Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and
 Na4OI2: An in Situ Neutron Diffraction Study.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5993
_journal_page_last               5998
_journal_paper_doi               10.1021/acs.inorgchem.6b00444
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Br Na3 O'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.5858(3)
_cell_length_b                   4.5858(3)
_cell_length_c                   4.5858(3)
_cell_volume                     96.437(11)
_diffrn_ambient_temperature      500
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            Zhu2016a.cif
_cod_data_source_block           Zhu2016a_Na3OBr_500K
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        Na3OBr
_cod_database_code               4350839
Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study.
Zhu, Jinlong; Wang, Yonggang; Li, Shuai; Howard, John W; Neuefeind, Jörg; Ren, Yang; Wang, Hui; Liang, Chengdu; Yang, Wenge; Zou, Ruqiang; Jin, Changqing; Zhao, Yusheng; Inorganic chemistry 55 (2016) 5993–5998; doi:10.1021/acs.inorgchem.6b00444

data_4350840
_publ_section_title
;
 Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and
 Na4OI2: An in Situ Neutron Diffraction Study.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5993
_journal_page_last               5998
_journal_paper_doi               10.1021/acs.inorgchem.6b00444
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'I2 Na4 O'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6902(3)
_cell_length_b                   4.6902(3)
_cell_length_c                   16.0086(10)
_cell_volume                     352.16(4)
_diffrn_ambient_temperature      300
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            Zhu2016a.cif
_cod_data_source_block           Zhu2016a_Na4OI2_300K
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        Na4OI2
_cod_database_code               4350840
Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study.
Zhu, Jinlong; Wang, Yonggang; Li, Shuai; Howard, John W; Neuefeind, Jörg; Ren, Yang; Wang, Hui; Liang, Chengdu; Yang, Wenge; Zou, Ruqiang; Jin, Changqing; Zhao, Yusheng; Inorganic chemistry 55 (2016) 5993–5998; doi:10.1021/acs.inorgchem.6b00444

data_4350841
_publ_section_title
;
 Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and
 Na4OI2: An in Situ Neutron Diffraction Study.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5993
_journal_page_last               5998
_journal_paper_doi               10.1021/acs.inorgchem.6b00444
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'I2 Na4 O'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7053(3)
_cell_length_b                   4.7053(3)
_cell_length_c                   16.0536(12)
_cell_volume                     355.42(4)
_diffrn_ambient_temperature      400
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            Zhu2016a.cif
_cod_data_source_block           Zhu2016a_Na4OI2_400K
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        Na4OI2
_cod_database_code               4350841
Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and Na4OI2: An in Situ Neutron Diffraction Study.
Zhu, Jinlong; Wang, Yonggang; Li, Shuai; Howard, John W; Neuefeind, Jörg; Ren, Yang; Wang, Hui; Liang, Chengdu; Yang, Wenge; Zou, Ruqiang; Jin, Changqing; Zhao, Yusheng; Inorganic chemistry 55 (2016) 5993–5998; doi:10.1021/acs.inorgchem.6b00444

data_4350842
_publ_section_title
;
 Sodium Ion Transport Mechanisms in Antiperovskite Electrolytes Na3OBr and
 Na4OI2: An in Situ Neutron Diffraction Study.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5993
_journal_page_last               5998
_journal_paper_doi               10.1021/acs.inorgchem.6b00444
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'I2 Na4 O'
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6729(1)
_cell_length_b                   4.6729(1)
_cell_length_c                   15.9556(5)
_cell_volume                     348.406(15)
_diffrn_ambient_temperature      500
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_cod_data_source_file            Zhu2016a.cif
_cod_data_source_block           Zhu2016a_Na4OI2_500K
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        Na4OI2
_cod_database_code               4350842
Ryohei Akiyoshi; To be published in Inorganic Chemistry  () –; doi:

data_3000612
_journal_name_full               'To be published in Inorganic Chemistry'
_chemical_formula_sum            'C20 H14 Cd S2'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                104.124(2)
_cell_angle_beta                 92.744(2)
_cell_angle_gamma                92.489(2)
_cell_length_a                   3.95780(10)
_cell_length_b                   12.2608(4)
_cell_length_c                   16.8679(4)
_cell_measurement_temperature    150
_cell_volume                     791.59(4)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0657
_cod_database_code               3000612
_cod_hold_until_date             2026-02-15
_cod_depositor_requested_release_date 2026-02-15