LMucko/crystallography-open-database huggingface dataset:
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004100
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Br Li'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.5058(3)
_cell_length_b                   5.5058(3)
_cell_length_c                   5.5058(3)
_cell_volume                     166.902(16)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        80.0185
_pd_proc_2theta_range_min        5.0785
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.6938
_pd_proc_ls_prof_wR_expected     1.4610
_pd_proc_ls_prof_wR_factor       4.8137
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     111
_refine_ls_number_reflns         16
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.1254
_cod_data_source_file            cm2c01925_si_002.cif
_cod_data_source_block           '#(C)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        166.900(15)
_cod_database_code               4004100
_pd_proc_ls_prof_cr_factor       8.8546
_pd_proc_ls_prof_cwr_factor      8.8246
_pd_proc_ls_prof_cwr_expected    2.6783
_pd_proc_ls_prof_chi2            10.8555
_pd_proc_ls_prof_echi2           11.4695
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004101
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Br2 Li5 N'
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.0336(9)
_cell_length_b                   11.8257(15)
_cell_length_c                   3.9100(6)
_cell_volume                     278.98(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        80.0185
_pd_proc_2theta_range_min        5.0785
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.6938
_pd_proc_ls_prof_wR_expected     1.4610
_pd_proc_ls_prof_wR_factor       4.8137
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     111
_refine_ls_number_reflns         164
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.6031
_cod_data_source_file            cm2c01925_si_002.cif
_cod_data_source_block           '#(C)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        278.99(7)
_cod_database_code               4004101
_pd_proc_ls_prof_cr_factor       8.8546
_pd_proc_ls_prof_cwr_factor      8.8246
_pd_proc_ls_prof_cwr_expected    2.6783
_pd_proc_ls_prof_chi2            10.8555
_pd_proc_ls_prof_echi2           11.4695
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004102
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'I3 Li6 N'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.53495
_cell_length_b                   9.53495
_cell_length_c                   9.53495
_cell_volume                     866.873
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        7495
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        79.9026
_pd_proc_2theta_range_min        4.9626
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.6635
_pd_proc_ls_prof_wR_expected     2.3748
_pd_proc_ls_prof_wR_factor       7.2989
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     93
_refine_ls_number_reflns         52
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.7981
_cod_data_source_file            cm2c01925_si_003.cif
_cod_data_source_block           Li6NII2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               4004102
_pd_proc_ls_prof_cr_factor       16.5763
_pd_proc_ls_prof_cwr_factor      13.9073
_pd_proc_ls_prof_cwr_expected    4.5249
_pd_proc_ls_prof_chi2            9.4463
_pd_proc_ls_prof_echi2           10.0823
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004103
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'I Li7 N2'
_chemical_compound_source        'datablock reported in cm2c01925_si_003.cif'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.3755(4)
_cell_length_b                   10.3755(4)
_cell_length_c                   10.3755(4)
_cell_volume                     1116.93(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        79.9026
_pd_proc_2theta_range_min        4.9626
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.6635
_pd_proc_ls_prof_wR_expected     2.3748
_pd_proc_ls_prof_wR_factor       7.2989
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     93
_refine_ls_number_reflns         60
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            23.0159
_cod_data_source_file            cm2c01925_si_003.cif
_cod_data_source_block           Li7N2I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1116.92(8)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4004103
_pd_proc_ls_prof_cr_factor       16.5763
_pd_proc_ls_prof_cwr_factor      13.9073
_pd_proc_ls_prof_cwr_expected    4.5249
_pd_proc_ls_prof_chi2            9.4463
_pd_proc_ls_prof_echi2           10.0823
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004104
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Br2 Cl Li6 N'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.8099(6)
_cell_length_b                   8.8099(6)
_cell_length_c                   8.8099(6)
_cell_volume                     683.77(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        7495
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        79.9271
_pd_proc_2theta_range_min        4.9871
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.3237
_pd_proc_ls_prof_wR_expected     1.5173
_pd_proc_ls_prof_wR_factor       7.1895
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     101
_refine_ls_number_reflns         46
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1911
_cod_data_source_file            cm2c01925_si_004.cif
_cod_data_source_block           '#'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               4004104
_pd_proc_ls_prof_cr_factor       16.7189
_pd_proc_ls_prof_cwr_factor      14.5138
_pd_proc_ls_prof_cwr_expected    3.0631
_pd_proc_ls_prof_chi2            22.4519
_pd_proc_ls_prof_echi2           30.4710
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004105
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Cl Li'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.3509(4)
_cell_length_b                   5.3509(4)
_cell_length_c                   5.3509(4)
_cell_volume                     153.21(2)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        79.9271
_pd_proc_2theta_range_min        4.9871
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.3237
_pd_proc_ls_prof_wR_expected     1.5173
_pd_proc_ls_prof_wR_factor       7.1895
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     101
_refine_ls_number_reflns         16
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.7076
_cod_data_source_file            cm2c01925_si_004.cif
_cod_data_source_block           '#'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        153.212(19)
_cod_database_code               4004105
_pd_proc_ls_prof_cr_factor       16.7189
_pd_proc_ls_prof_cwr_factor      14.5138
_pd_proc_ls_prof_cwr_expected    3.0631
_pd_proc_ls_prof_chi2            22.4519
_pd_proc_ls_prof_echi2           30.4710
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004106
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_formula_sum            'Br I2 Li6 N'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.2615(5)
_cell_length_b                   9.2615(5)
_cell_length_c                   9.2615(5)
_cell_volume                     794.41(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        7495
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        79.9398
_pd_proc_2theta_range_min        4.9998
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.3467
_pd_proc_ls_prof_wR_expected     2.0716
_pd_proc_ls_prof_wR_factor       7.4387
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     103
_refine_ls_number_reflns         52
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.8068
_cod_data_source_file            cm2c01925_si_005.cif
_cod_data_source_block           '#'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        794.40(7)
_cod_database_code               4004106
_pd_proc_ls_prof_cr_factor       13.9358
_pd_proc_ls_prof_cwr_factor      13.4946
_pd_proc_ls_prof_cwr_expected    3.7582
_pd_proc_ls_prof_chi2            12.8933
_pd_proc_ls_prof_echi2           13.6741
Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design and Experimental Verification
Mi, Ruixiang; Hu, Sanlue; Xiao, Zewen; Chemistry of Materials 34 (2022) 9098–9103; doi:10.1021/acs.chemmater.2c01925

data_4004107
_publ_section_title
;
 Rock-Salt-Ordered Nitrohalide Double Antiperovskites: Theoretical Design
 and Experimental Verification
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9098
_journal_page_last               9103
_journal_paper_doi               10.1021/acs.chemmater.2c01925
_journal_volume                  34
_journal_year                    2022
_chemical_compound_source        'datablock reported in cm2c01925_si_005.cif'
_chemical_formula_sum            'I Li7 N2'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.3772(6)
_cell_length_b                   10.3772(6)
_cell_length_c                   10.3772(6)
_cell_volume                     1117.48(11)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010002
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.010002
_pd_proc_2theta_range_max        79.9398
_pd_proc_2theta_range_min        4.9998
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.3467
_pd_proc_ls_prof_wR_expected     2.0716
_pd_proc_ls_prof_wR_factor       7.4387
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     103
_refine_ls_number_reflns         59
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            33.1798
_cod_data_source_file            cm2c01925_si_005.cif
_cod_data_source_block           '#(C)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1117.47(12)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4004107
_pd_proc_ls_prof_cr_factor       13.9358
_pd_proc_ls_prof_cwr_factor      13.4946
_pd_proc_ls_prof_cwr_expected    3.7582
_pd_proc_ls_prof_chi2            12.8933
_pd_proc_ls_prof_echi2           13.6741
?
Jack Simonson; To be published in Physical Review Materials  () –; doi:

data_3000593
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in Physical Review Materials'
_chemical_formula_sum            'Co In2'
_space_group_name_Hall           'F 2 2 -1d'
_space_group_name_H-M_alt        'F d d d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.8332(9)
_cell_length_b                   9.3892(8)
_cell_length_c                   5.2817(3)
_cell_measurement_temperature    296
_cell_volume                     884.37(10)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_refine_ls_goodness_of_fit_gt    1.0301
_refine_ls_goodness_of_fit_ref   1.0200
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0420
_cod_database_code               3000593
_cod_hold_until_date             2025-09-14
_cod_depositor_requested_release_date 2025-09-14