III-V Clathrate Semiconductors with Outstanding Hole Mobility: Cs<sub>8</sub>In<sub>27</sub>Sb<sub>19</sub> and <i>A</i><sub>8</sub>Ga<sub>27</sub>Sb<sub>19</sub> (<i>A</i> = Cs, Rb).
Owens-Baird, Bryan; Wang, Jian; Wang, Suyin Grass; Chen, Yu-Sheng; Lee, Shannon; Donadio, Davide; Kovnir, Kirill; Journal of the American Chemical Society 142 (2020) 2031–2041; doi:10.1021/jacs.9b12351

data_4133983
_publ_section_title
;
 III-V Clathrate Semiconductors with Outstanding Hole Mobility:
 Cs<sub>8</sub>In<sub>27</sub>Sb<sub>19</sub> and
 <i>A</i><sub>8</sub>Ga<sub>27</sub>Sb<sub>19</sub> (<i>A</i> = Cs, Rb).
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2031
_journal_page_last               2041
_journal_paper_doi               10.1021/jacs.9b12351
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'Cs8 Ga27 Sb19'
_chemical_formula_weight         5258.97
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9497(8)
_cell_length_b                   22.9497(8)
_cell_length_c                   22.9497(8)
_cell_measurement_reflns_used    47276
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      2.51
_cell_volume                     12087.3(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2071
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.982
_diffrn_reflns_theta_min         2.510
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    24.874
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.780
_exptl_crystal_description       block
_exptl_crystal_F_000             17968
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.470
_refine_diff_density_min         -2.666
_refine_diff_density_rms         0.607
_refine_ls_extinction_coef       0.0000133(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1716
_reflns_number_total             3505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12351_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4133982--4133985.cif.'
_cod_original_cell_volume        12087.4(13)
_cod_database_code               4133983
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.522
_shelx_estimated_absorpt_t_max   0.636
_shelx_res_checksum              43615
_shelx_hkl_checksum              5993