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_4133984
_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 In27 Sb19'
_chemical_formula_weight         6476.67
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4620(8)
_cell_length_b                   24.4620(8)
_cell_length_c                   24.4620(8)
_cell_measurement_reflns_used    51572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      3.33
_cell_volume                     14637.8(8)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex3 (2016.9) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (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 Photon100 CMOS'
_diffrn_measurement_method       'profile scans from /w and /p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51572
_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         30.492
_diffrn_reflns_theta_min         2.355
_diffrn_source                   Micro-source
_exptl_absorpt_coefficient_mu    19.108
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             21856
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.0000105(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0064P)^2^+394.5843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3047
_reflns_number_total             3730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12351_si_004.cif
_cod_data_source_block           BOB_480_CsInSb24Icent_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4133982--4133985.cif.
;
_cod_original_cell_volume        14637.8(14)
_cod_database_code               4133984
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.150
_shelx_estimated_absorpt_t_max   0.325
_shelx_res_checksum              83514
_shelx_hkl_checksum              7020