LMucko/crystallography-open-database huggingface dataset:
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2105720
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 F6 Mg O6 S2'
_chemical_formula_weight         322.43
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.0494(5)
_cell_length_b                   5.0494
_cell_length_c                   31.033(2)
_cell_volume                     685.23(8)
_cod_duplicate_entry             2100509
_cod_data_source_file            sn5032sup1.cif
_cod_data_source_block           MGTF_R-3_RV_phase_1
_cod_original_cell_volume        685.23(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2105720
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2105721
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 Ba F6 O6 S2'
_chemical_formula_weight         435.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.379(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.7505(10)
_cell_length_b                   4.90797(11)
_cell_length_c                   9.6949(3)
_cell_volume                     1018.00(6)
_cod_duplicate_entry             2100510
_cod_data_source_file            sn5032sup1.cif
_cod_data_source_block           BATF_RV_SOFT_phase_1
_cod_original_cell_volume        1018.01(6)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2105721
Pd2±Incorporated Perovskite CaPd3B4O12 (B= Ti, V)
Kentaro Shiro; Ikuya Yamada; Naoya Ikeda; Kenya Ohgushi; Masaichiro Mizumaki; Ryoji Takahashi; Norimasa Nishiyama; Toru Inoue; Tetsuo Irifune; Inorganic Chemistry 52 (2013) 1604–1609; doi:10.1021/ic3025155

data_4333753
_publ_section_title
;
 Pd2+-Incorporated Perovskite CaPd3B4O12 (B= Ti, V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1604
_journal_page_last               1609
_journal_paper_doi               10.1021/ic3025155
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ca O12 Pd3 Ti4'
_chemical_formula_weight         742.799
_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            2
_cell_length_a                   7.4978(1)
_cell_length_b                   7.4978(1)
_cell_length_c                   7.4978(1)
_cell_measurement_temperature    300
_cell_volume                     421.504(10)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.517640
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    5.8527
_exptl_crystal_F_000             684.00
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        74.7900
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7479
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.04011
_pd_proc_ls_prof_wR_expected     0.04434
_pd_proc_ls_prof_wR_factor       0.05770
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.3015
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01761
_refine_ls_R_Fsqd_factor         0.03137
_refine_ls_R_I_factor            0.03432
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic3025155_si_001.cif
_cod_data_source_block           phase_1
_cod_original_cell_volume        421.50(1)
_cod_database_code               4333753
Pd2±Incorporated Perovskite CaPd3B4O12 (B= Ti, V)
Kentaro Shiro; Ikuya Yamada; Naoya Ikeda; Kenya Ohgushi; Masaichiro Mizumaki; Ryoji Takahashi; Norimasa Nishiyama; Toru Inoue; Tetsuo Irifune; Inorganic Chemistry 52 (2013) 1604–1609; doi:10.1021/ic3025155

data_4333754
_publ_section_title
;
 Pd2+-Incorporated Perovskite CaPd3B4O12 (B= Ti, V)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1604
_journal_page_last               1609
_journal_paper_doi               10.1021/ic3025155
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ca O12 Pd3 V4'
_chemical_formula_weight         755.097
_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            2
_cell_length_a                   7.40317(8)
_cell_length_b                   7.40317(8)
_cell_length_c                   7.40317(8)
_cell_measurement_temperature    300
_cell_volume                     405.745(8)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     0.517640
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    6.1806
_exptl_crystal_F_000             692.00
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        74.6800
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7468
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.04623
_pd_proc_ls_prof_wR_expected     0.04023
_pd_proc_ls_prof_wR_factor       0.06560
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.6305
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.00748
_refine_ls_R_Fsqd_factor         0.00815
_refine_ls_R_I_factor            0.02046
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic3025155_si_002.cif
_cod_data_source_block           phase_1
_cod_database_code               4333754
Structural Characterization and Physical Properties of the New Transition Metal Oxyselenide La2O2ZnSe2
Andrew J. Tuxworth; Emma E. McCabe; David G. Free; Stewart J. Clark; John S. O. Evans; Inorganic Chemistry 52 (2013) 2078–2085; doi:10.1021/ic302484x

data_4333900
_publ_section_title
;
 Structural Characterization and Physical Properties of the New Transition
 Metal Oxyselenide La2O2ZnSe2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2078
_journal_page_last               2085
_journal_paper_doi               10.1021/ic302484x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'La2 O2 Se2 Zn'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.93317(21)
_cell_length_b                   17.800426(57)
_cell_length_c                   5.732410(58)
_cell_volume                     2340.09(3)
_cod_data_source_file            ic302484x_si_002.cif
_cod_data_source_block           La2O2Se2Zn
_cod_original_cell_volume        2340.086(33)
_cod_database_code               4333900
Homologous Series of Layered Perovskites An+1BnO3n-1Cl: Crystal and Magnetic Structure of a New Oxychloride Pb4BiFe4O11Cl
Maria Batuk; Dmitry Batuk; Alexander A. Tsirlin; Marina G. Rozova; Evgeny V. Antipov; Joke Hadermann; Gustaaf Van Tendeloo; Inorganic Chemistry 52 (2013) 2208–2218; doi:10.1021/ic302667a

data_4333940
_publ_contact_author_name        M.Batuk
_publ_section_title
;
 Homologous Series of Layered Perovskites An+1BnO3n-1Cl: Crystal and
 Magnetic Structure of a New Oxychloride Pb4BiFe4O11Cl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2208
_journal_page_last               2218
_journal_paper_doi               10.1021/ic302667a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi Cl Fe4 O11 Pb4'
_chemical_formula_weight         1472.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      127
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.56293(16)
_cell_length_b                   5.56293(16)
_cell_length_c                   19.7261(8)
_cell_measurement_temperature    700
_cell_volume                     610.45(4)
_diffrn_ambient_temperature      700
_diffrn_measurement_device_type  'HRPT LNS PSI'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8857
_exptl_absorpt_coefficient_mu    0.015
_exptl_crystal_density_diffrn    8.0088
_exptl_crystal_F_000             1240
_pd_char_colour                  'light brown'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.600
_pd_meas_2theta_range_min        3.650
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        154.95
_pd_proc_2theta_range_min        7.75
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0352
_pd_proc_ls_prof_wR_expected     0.0261
_pd_proc_ls_prof_wR_factor       0.0460
_refine_ls_number_constraints    2
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0455
_refine_ls_shift/su_mean         0.0061
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic302667a_si_002_1.cif
_cod_data_source_block           I
_cod_original_cell_volume        610.45(3)
_cod_original_sg_symbol_Hall     '-P 4;-2ab'
_cod_original_formula_sum        'Bi1 Cl1 Fe4 O11 Pb4'
_cod_database_code               4333940
Homologous Series of Layered Perovskites An+1BnO3n-1Cl: Crystal and Magnetic Structure of a New Oxychloride Pb4BiFe4O11Cl
Maria Batuk; Dmitry Batuk; Alexander A. Tsirlin; Marina G. Rozova; Evgeny V. Antipov; Joke Hadermann; Gustaaf Van Tendeloo; Inorganic Chemistry 52 (2013) 2208–2218; doi:10.1021/ic302667a

data_4333941
_publ_contact_author_name        M.Batuk
_publ_section_title
;
 Homologous Series of Layered Perovskites An+1BnO3n-1Cl: Crystal and
 Magnetic Structure of a New Oxychloride Pb4BiFe4O11Cl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2208
_journal_page_last               2218
_journal_paper_doi               10.1021/ic302667a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi Cl Fe4 O11 Pb4'
_chemical_formula_weight         1470.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.51850(10)
_cell_length_b                   5.51850(10)
_cell_length_c                   19.5205(6)
_cell_measurement_temperature    1.5
_cell_volume                     594.47(2)
_diffrn_ambient_temperature      1.5
_diffrn_measurement_device_type  'HRPT LNS PSI'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8857
_exptl_absorpt_coefficient_mu    0.016
_exptl_crystal_density_diffrn    8.224
_exptl_crystal_F_000             1240
_pd_char_colour                  'light brown'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.600
_pd_meas_2theta_range_min        3.650
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        154.95
_pd_proc_2theta_range_min        7.75
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0353
_pd_proc_ls_prof_wR_expected     0.0266
_pd_proc_ls_prof_wR_factor       0.0470
_refine_ls_number_constraints    16
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0481
_refine_ls_shift/su_mean         0.0145
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic302667a_si_002_2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xab;-2yab;-2z'
_cod_original_formula_sum        'Bi1 Cl1 Fe4 O11 Pb4'
_cod_database_code               4333941
Homologous Series of Layered Perovskites An+1BnO3n-1Cl: Crystal and Magnetic Structure of a New Oxychloride Pb4BiFe4O11Cl
Maria Batuk; Dmitry Batuk; Alexander A. Tsirlin; Marina G. Rozova; Evgeny V. Antipov; Joke Hadermann; Gustaaf Van Tendeloo; Inorganic Chemistry 52 (2013) 2208–2218; doi:10.1021/ic302667a

data_4333942
_publ_contact_author_name        M.Batuk
_publ_section_title
;
 Homologous Series of Layered Perovskites An+1BnO3n-1Cl: Crystal and
 Magnetic Structure of a New Oxychloride Pb4BiFe4O11Cl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2208
_journal_page_last               2218
_journal_paper_doi               10.1021/ic302667a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi Cl Fe4 O11 Pb4'
_chemical_formula_weight         1472.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.53104(11)
_cell_length_b                   5.53104(11)
_cell_length_c                   19.5858(7)
_cell_measurement_temperature    300
_cell_volume                     599.18(3)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'HRPT LNS PSI'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.8857
_exptl_absorpt_coefficient_mu    0.016
_exptl_crystal_density_diffrn    8.1594
_exptl_crystal_F_000             1240
_pd_char_colour                  'light brown'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        164.600
_pd_meas_2theta_range_min        3.650
_pd_meas_number_of_points        3220
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        154.95
_pd_proc_2theta_range_min        7.75
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0350
_pd_proc_ls_prof_wR_expected     0.0265
_pd_proc_ls_prof_wR_factor       0.0461
_refine_ls_number_constraints    8
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0423
_refine_ls_shift/su_mean         0.0050
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic302667a_si_002_3.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P -2xab;-2yab;-2z'
_cod_original_formula_sum        'Bi1 Cl1 Fe4 O11 Pb4'
_cod_database_code               4333942
Antiferromagnetic Spin Correlations Between Corner-Shared [FeO5]7- and [FeO6]9- Units, in the Novel Iron-Based Compound: BaYFeO4
Friederike Wrobel; Moureen C. Kemei; Shahab Derakhshan; Inorganic Chemistry 52 (2013) 2671–2677; doi:10.1021/ic301040d

data_4334085
_publ_section_title
;
 Antiferromagnetic Spin Correlations Between Corner-Shared [FeO5]7- and
 [FeO6]9- Units, in the Novel Iron-Based Compound: BaYFeO4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2671
_journal_page_last               2677
_journal_paper_doi               10.1021/ic301040d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba Fe O4 Y'
_chemical_formula_weight         346.08
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_author_name               shahab
_audit_creation_date             2012-11-21T14:33
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-11-21T14:33  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.144551(13)
_cell_length_b                   5.694960(5)
_cell_length_c                   10.247630(9)
_cell_measurement_temperature    295
_cell_volume                     767.1139(12)
_computing_structure_refinement  GSAS
_pd_phase_name                   BaYFeO4
_refine_ls_goodness_of_fit_all   1.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.15
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic301040d_si_002.cif
_cod_data_source_block           FINAL_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        767.1140(10)
_cod_database_code               4334085
1:1:1 Triple-Cation B-Site-Ordered and Oxygen-Deficient Perovskite Ca4GaNbO8: A Member of a Family of Anion-Vacancy-Based Cation-Ordered Complex Perovskites
Tao Yang; John B. Claridge; Matthew J. Rosseinsky; Inorganic Chemistry 52 (2013) 3795–3802; doi:10.1021/ic302414u

data_4334297
_publ_section_title
;
 1:1:1 Triple-Cation B-Site-Ordered and Oxygen-Deficient Perovskite
 Ca4GaNbO8: A Member of a Family of Anion-Vacancy-Based Cation-Ordered
 Complex Perovskites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3795
_journal_page_last               3802
_journal_paper_doi               10.1021/ic302414u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ca4 Ga Nb O8'
_chemical_formula_weight         450.937
_space_group_IT_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                 121.55417(31)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.185280(62)
_cell_length_b                   5.587870(32)
_cell_length_c                   14.074270(80)
_cell_measurement_temperature    298.15
_cell_volume                     749.606(8)
_computing_structure_refinement  TOPAS-V5
_exptl_crystal_density_diffrn    3.99569
_pd_phase_id                     Ca4GaNbO8
_pd_phase_mass_%                 100
_pd_phase_name                   Ca4GaNbO8
_refine_ls_goodness_of_fit_all   13.14134
_refine_ls_number_parameters     104
_refine_ls_shift/su_max          1
_cod_data_source_file            ic302414u_si_002.cif
_cod_data_source_block           phase_1
_cod_depositor_comments
;
 Placing the _exptl_crystal_density_diffrn data item into an unlooped context.

 Antanas Vaitkus,
 2017-07-16
;
_cod_original_cell_volume        749.6058(78)
_cod_original_formula_sum        'Nb Ga Ca4 O8'
_cod_database_code               4334297