LMucko/crystallography-open-database huggingface dataset:
B-Site Deficiencies in A-site-Ordered Perovskite LaCu3Pt3.75O12
Mikiko Ochi; Ikuya Yamada; Kenya Ohgushi; Yoshihiro Kusano; Masaichiro Mizumaki; Ryoji Takahashi; Shunsuke Yagi; Norimasa Nishiyama; Toru Inoue; Tetsuo Irifune; Inorganic Chemistry 52 (2013) 3985–3989; doi:10.1021/ic302809v

data_4334349
_publ_section_title
;
 B-Site Deficiencies in A-site-Ordered Perovskite LaCu3Pt3.75O12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3985
_journal_page_last               3989
_journal_paper_doi               10.1021/ic302809v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            Pt
_chemical_formula_weight         195.084
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9218(1)
_cell_length_b                   3.9218(1)
_cell_length_c                   3.9218(1)
_cell_volume                     60.319(3)
_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_radiation_wavelength     0.518520
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    21.4814
_exptl_crystal_F_000             312.00
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        76.6200
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7662
_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        0.05608
_pd_proc_ls_prof_wR_expected     0.05935
_pd_proc_ls_prof_wR_factor       0.07377
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.2430
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01834
_refine_ls_R_Fsqd_factor         0.05302
_refine_ls_R_I_factor            0.03608
_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            ic302809v_si_001_1.cif
_cod_data_source_block           phase_2
_cod_original_cell_volume        60.321(3)
_cod_database_code               4334349
BaFe9LiO15: A New Layered Antiferromagnetic Ferrite
Tao Yang; Aziz Daoud-Aladine; Michael F. Thomas; John B. Claridge; Matthew J. Rosseinsky; Inorganic Chemistry 52 (2013) 4866–4872; doi:10.1021/ic302433a

data_4334584
_publ_section_title
;
 BaFe9LiO15: A New Layered Antiferromagnetic Ferrite
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4866
_journal_page_last               4872
_journal_paper_doi               10.1021/ic302433a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba Fe9 Li O15'
_chemical_name_mineral           BaFe9LiO15
_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            4
_cell_length_a                   11.513327(35)
_cell_length_b                   10.221145(31)
_cell_length_c                   9.425110(29)
_cell_volume                     1109.141(6)
_cod_data_source_file            ic302433a_si_002.cif
_cod_data_source_block           BaFe9LiO15
_cod_original_cell_volume        1109.1412(58)
_cod_database_code               4334584
Hydrothermal Synthesis and Structural and Spectroscopic Properties of the New Triclinic Form of GdBO3:Eu3+ Nanocrystals
Agata Szczeszak; Tomasz Grzyb; Bolesław Barszcz; Vitali Nagirnyi; Aleksei Kotlov; Stefan Lis; Inorganic Chemistry 52 (2013) 4934–4940; doi:10.1021/ic302525k

data_4334598
_publ_section_title
;
 Hydrothermal Synthesis and Structural and Spectroscopic Properties of the
 New Triclinic Form of GdBO3:Eu3+ Nanocrystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4934
_journal_page_last               4940
_journal_paper_doi               10.1021/ic302525k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B Gd O3'
_chemical_formula_weight         216.0582
_chemical_name_common            GdBO3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.8744
_cell_angle_beta                 108.37992
_cell_angle_gamma                92.7143
_cell_formula_units_Z            4
_cell_length_a                   6.4660335
_cell_length_b                   6.4648
_cell_length_c                   6.191681
_cell_measurement_temperature    293
_cell_volume                     230.767
_computing_structure_refinement  'Maud, version 2.33'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541874
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_refine_ls_goodness_of_fit_all   0.012917261
_refine_ls_R_factor_all          0.022438211
_refine_ls_wR_factor_all         0.033716463
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.7
_cod_data_source_file            ic302525k_si_002.cif
_cod_data_source_block           GdBO3
_cod_original_sg_symbol_Hall     -P_1
_cod_original_formula_sum        'Gd B O3'
_cod_database_code               4334598
Varying the Alkali-Metal Radii in (KxRb1-x)n[GaH2]n (0 <=x<= 1) Reorients a Stable Polyethylene-Structured [GaH2]nn- Anionic Chain
Henrik Fahlquist; Dag Noréus; Magnus H. Sørby; Inorganic Chemistry 52 (2013) 4771–4773; doi:10.1021/ic400224a

data_4334692
_publ_section_title
;
 Varying the Alkali-Metal Radii in (KxRb1-x)n[GaH2]n (0 <=x<= 1) Reorients
 a Stable Polyethylene-Structured [GaH2]nn- Anionic Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4771
_journal_page_last               4773
_journal_paper_doi               10.1021/ic400224a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'D2 Ga Rb'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.4536(4)
_cell_length_b                   4.4838(2)
_cell_length_c                   9.5466(4)
_cell_measurement_temperature    298
_cell_volume                     319.05(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.55560
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050021
_pd_meas_2theta_range_max        129.95000
_pd_meas_2theta_range_min        10.30000
_pd_meas_number_of_points        2394
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.050021
_pd_proc_2theta_range_max        129.9889
_pd_proc_2theta_range_min        10.3389
_pd_proc_ls_prof_R_factor        3.5786
_pd_proc_ls_prof_wR_expected     3.8513
_pd_proc_ls_prof_wR_factor       4.5720
_pd_proc_number_of_points        2254
_pd_proc_wavelength              1.555600
_refine_ls_number_parameters     52
_refine_ls_number_reflns         327
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.7348
_cod_data_source_file            ic400224a_si_002.cif
_cod_data_source_block           RbGaHx
_cod_original_formula_sum        'Rb Ga D2'
_cod_database_code               4334692
_cod_database_fobs_code          4334692
_pd_proc_ls_prof_cr_factor       12.1515
_pd_proc_ls_prof_cwr_factor      11.7569
_pd_proc_ls_prof_cwr_expected    9.9036
_pd_proc_ls_prof_chi2            1.4093
_pd_proc_ls_prof_echi2           1.4134
Varying the Alkali-Metal Radii in (KxRb1-x)n[GaH2]n (0 <=x<= 1) Reorients a Stable Polyethylene-Structured [GaH2]nn- Anionic Chain
Henrik Fahlquist; Dag Noréus; Magnus H. Sørby; Inorganic Chemistry 52 (2013) 4771–4773; doi:10.1021/ic400224a

data_4334693
_publ_section_title
;
 Varying the Alkali-Metal Radii in (KxRb1-x)n[GaH2]n (0 <=x<= 1) Reorients
 a Stable Polyethylene-Structured [GaH2]nn- Anionic Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4771
_journal_page_last               4773
_journal_paper_doi               10.1021/ic400224a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_iupac          'Rb0.5 K0.5 (GaH2)'
_chemical_formula_moiety         'Rb0.5 K0.5 Ga H2'
_chemical_formula_structural     'Rb0.5 K0.5 (GaH2)'
_chemical_formula_sum            'Ga H2 K0.5 Rb0.5'
_chemical_formula_weight         136.03
_chemical_name_systematic        Rubidiumpotassiumdigalliumtetrahydride
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.58816(13)
_cell_length_b                   12.2298(3)
_cell_length_c                   4.55477(11)
_cell_measurement_temperature    298
_cell_volume                     311.282(13)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.55570
_diffrn_source                   'nuclear reactor'
_pd_char_colour                  Black
_pd_meas_2theta_range_inc        0.050024
_pd_meas_number_of_points        2394
_pd_prep_pressure                101
_pd_prep_temperature             198
_pd_proc_2theta_range_inc        0.050024
_pd_proc_2theta_range_max        129.949997
_pd_proc_2theta_range_min        10.300000
_pd_proc_ls_prof_R_factor        3.7036
_pd_proc_ls_prof_wR_expected     2.8070
_pd_proc_ls_prof_wR_factor       4.6893
_pd_proc_number_of_points        2393
_pd_proc_wavelength              1.555700
_pd_spec_mounting                '6mm vanadium container'
_pd_spec_mount_mode              Transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     28
_refine_ls_number_reflns         177
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.1481
_cod_data_source_file            ic400224a_si_003.cif
_cod_data_source_block           Rb0.5K0.5GaH2
_cod_original_cell_volume        311.284(13)
_cod_original_formula_sum        'Rb0.5 K0.5 Ga H2'
_cod_database_code               4334693
_cod_database_fobs_code          4334693
_pd_proc_ls_prof_cr_factor       12.4486
_pd_proc_ls_prof_cwr_factor      12.0582
_pd_proc_ls_prof_cwr_expected    7.2180
_pd_proc_ls_prof_chi2            2.7908
_pd_proc_ls_prof_echi2           2.7885
Structure and Magnetic Properties of Cu3Ni2SbO6 and Cu3Co2SbO6 Delafossites with Honeycomb Lattices
J. H. Roudebush; N. H. Andersen; R. Ramlau; V. O. Garlea; R. Toft-Petersen; P. Norby; R. Schneider; J. N. Hay; R. J. Cava; Inorganic Chemistry 52 (2013) 6083–6095; doi:10.1021/ic400415h

data_4334918
_publ_contact_author_address     'Princeton University'
_publ_contact_author_email       jhr@princeton.edu
_publ_contact_author_name        'John H Roudebush'
_publ_section_title
;
 Structure and Magnetic Properties of Cu3Ni2SbO6 and Cu3Co2SbO6
 Delafossites with Honeycomb Lattices
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6083
_journal_page_last               6095
_journal_paper_doi               10.1021/ic400415h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Cu3 Ni2 O6 Sb'
_chemical_formula_weight         525.79
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.87505
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.19214
_cell_length_b                   5.30901
_cell_length_c                   11.91553
_cell_measurement_temperature    298
_cell_volume                     562.005
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  '11BM line at APS'
_diffrn_radiation_wavelength     0.413321
_pd_phase_name                   'CIF file'
_cod_data_source_file            ic400415h_si_001_1.cif
_cod_data_source_block           Cu3Ni2SbO6
_cod_original_cell_volume        562.00458
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Cu3 Ni2 O6 Sb1'
_cod_database_code               4334918
Structure and Magnetic Properties of Cu3Ni2SbO6 and Cu3Co2SbO6 Delafossites with Honeycomb Lattices
J. H. Roudebush; N. H. Andersen; R. Ramlau; V. O. Garlea; R. Toft-Petersen; P. Norby; R. Schneider; J. N. Hay; R. J. Cava; Inorganic Chemistry 52 (2013) 6083–6095; doi:10.1021/ic400415h

data_4334919
_publ_contact_author_address     'Princeton University'
_publ_contact_author_email       jhr@princeton.edu
_publ_contact_author_name        'John H Roudebush'
_publ_section_title
;
 Structure and Magnetic Properties of Cu3Ni2SbO6 and Cu3Co2SbO6
 Delafossites with Honeycomb Lattices
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6083
_journal_page_last               6095
_journal_paper_doi               10.1021/ic400415h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Co2 Cu3 O6 Sb'
_chemical_formula_weight         526.23
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.13273(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.327434(13)
_cell_length_b                   5.385312(7)
_cell_length_c                   11.911454(11)
_cell_measurement_temperature    298
_cell_volume                     577.5782(13)
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type  '11BM line at APS'
_diffrn_radiation_wavelength     0.413321
_pd_phase_name                   'CIF file'
_cod_data_source_file            ic400415h_si_001_2.cif
_cod_data_source_block           Cu3Co2SbO6
_cod_original_cell_volume        577.5781
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Cu3 Co2 O6 Sb1'
_cod_database_code               4334919
Antimony Tartrate Transition-Metal-Oxo Chiral Clusters
Qiang Gao; Xiqu Wang; Joshua Tapp; Angela Moeller; Allan J. Jacobson; Inorganic Chemistry 52 (2013) 6610–6616; doi:10.1021/ic4006345

data_4335150
_publ_section_title
;
 Antimony Tartrate Transition-Metal-Oxo Chiral Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6610
_journal_page_last               6616
_journal_paper_doi               10.1021/ic4006345
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C24 H12 Fe4 Mn5 O68.5 Sb6'
_chemical_formula_weight         2624.896
_space_group_IT_number           19
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2013-03-06
_audit_creation_method           SHELXL-97
_audit_update_record             2013-03-06
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   18.6454(8)
_cell_length_b                   18.6450
_cell_length_c                   20.4827(9)
_cell_volume                     7120.7(4)
_refine_ls_R_factor_all          0.027
_cod_data_source_file            ic4006345_si_002.cif
_cod_data_source_block           0116126
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_original_formula_sum        'Sb6 Fe4 Mn5 O68.5 C24 H12'
_cod_database_code               4335150
Modulation of the Magnetic Properties of Two-Dimensional Compounds [NiX2(N-N)] by Tailoring Their Crystal Structure
Miguel Cortijo; Santiago Herrero; Reyes Jiménez-Aparicio; Emilio Matesanz; Inorganic Chemistry 52 (2013) 7087–7093; doi:10.1021/ic400632c

data_4335211
_publ_contact_author_address
;
Departamento de Qu\'imica Inorg\'anica
Facultad de Ciencias Qu\'imicas
Universidad Complutense de Madrid
Ciudad Universitaria
28040 Madrid (Spain)
;
_publ_contact_author_email       sherrero@quim.ucm.es
_publ_contact_author_name        'Herrero, Santiago'
_publ_section_title
;
 Modulation of the Magnetic Properties of Two-Dimensional Compounds
 [NiX2(N-N)] by Tailoring Their Crystal Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7087
_journal_page_last               7093
_journal_paper_doi               10.1021/ic400632c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 H10 Cl2 N2 Ni'
_chemical_formula_weight         311.82
_chemical_name_systematic        ' ?'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   11.78396(18)
_cell_length_b                   13.56871(17)
_cell_length_c                   3.61331(5)
_cell_measurement_temperature    298(3)
_cell_volume                     577.743(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298(3)
_diffrn_detector_type            'Panalytical B.V. X\'Celerator'
_diffrn_measurement_device_type  'Panalytical B.V. X\'Pert PRO'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  light_green
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        99.99400
_pd_meas_2theta_range_min        5.01500
_pd_meas_number_of_points        5588
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        99.9785
_pd_proc_2theta_range_min        4.9995
_pd_proc_ls_prof_R_factor        8.2250
_pd_proc_ls_prof_wR_expected     6.3446
_pd_proc_ls_prof_wR_factor       11.2921
_pd_proc_wavelength              1.540600
_pd_spec_mounting
; 
pressed powder
;
_pd_spec_mount_mode              reflection
_refine_ls_number_parameters     31
_refine_ls_number_reflns         434
_refine_ls_number_restraints     17
_refine_ls_R_I_factor            4.6983
_cod_data_source_file            ic400632c_4.cif
_cod_data_source_block           MC342
_cod_original_cell_volume        577.744(14)
_cod_database_code               4335211
_pd_proc_ls_prof_cr_factor       12.4616
_pd_proc_ls_prof_cwr_factor      15.3503
_pd_proc_ls_prof_cwr_expected    8.6248
_pd_proc_ls_prof_chi2            3.1676
_pd_proc_ls_prof_echi2           3.2248
Cs10H[Ga3H8]3: A Hydrogenous Zintl phase Containing Propane-Like Polyanions [Ga3H8]3- and Interstitial Hydrogen
Henrik Fahlquist; Dag Noréus; Inorganic Chemistry 52 (2013) 7125–7129; doi:10.1021/ic400714e

data_4335220
_publ_section_title
;
 Cs10H[Ga3H8]3: A Hydrogenous Zintl phase Containing Propane-Like
 Polyanions [Ga3H8]3- and Interstitial Hydrogen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7125
_journal_page_last               7129
_journal_paper_doi               10.1021/ic400714e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '(Cs6 D) 5+, Cs + (D8 Ga3) 3-'
_chemical_formula_structural     'Cs(DCs 6)(D8 Ga3)'
_chemical_formula_sum            'Cs10 D25 Ga9'
_chemical_formula_weight         2006.83
_chemical_name_systematic        ?
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   11.0880(4)
_cell_length_b                   11.0880(4)
_cell_length_c                   18.1614(10)
_cell_measurement_temperature    298
_cell_volume                     1933.69(15)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'neutron diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.55560
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    3.447
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.050024
_pd_meas_2theta_range_max        129.95000
_pd_meas_2theta_range_min        10.30000
_pd_meas_number_of_points        2394
_pd_prep_pressure                101
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.050024
_pd_proc_2theta_range_max        129.9990
_pd_proc_2theta_range_min        10.3490
_pd_proc_ls_prof_R_factor        2.7856
_pd_proc_ls_prof_wR_expected     2.7188
_pd_proc_ls_prof_wR_factor       3.5831
_pd_proc_wavelength              1.555600
_refine_ls_number_parameters     72
_refine_ls_number_reflns         661
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.4614
_cod_data_source_file            ic400714e_si_002_1.cif
_cod_data_source_block           Cs10Ga9D25
_cod_original_cell_volume        1933.67(14)
_cod_database_code               4335220
_pd_proc_ls_prof_cr_factor       14.4165
_pd_proc_ls_prof_cwr_factor      13.9926
_pd_proc_ls_prof_cwr_expected    10.6173
_pd_proc_ls_prof_chi2            1.7369
_pd_proc_ls_prof_echi2           1.7369