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_4133982
_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            'Ga27 Rb8 Sb19'
_chemical_formula_weight         4879.4
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.89620(4)
_cell_length_b                   22.89620(4)
_cell_length_c                   22.89620(4)
_cell_measurement_temperature    293
_cell_volume                     12003.01(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  '11-BM powder diffractometer APS ANL'
_diffrn_measurement_method       'powder diffraction'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41275
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    5.658
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.4003
_exptl_crystal_description       powder
_exptl_crystal_F_000             16816
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        49.998
_pd_meas_2theta_range_min        0.500
_pd_meas_number_of_points        49576
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        49.998
_pd_proc_2theta_range_min        0.5
_pd_proc_ls_background_function  '15 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0497
_pd_proc_ls_prof_wR_expected     0.0476
_pd_proc_ls_prof_wR_factor       0.0630
_refine_ls_goodness_of_fit_all   1.32
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0365
_refine_ls_shift/su_mean         0.0058
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0508
_refine_ls_wR_factor_gt          0.0499
_cod_data_source_file            ja9b12351_si_005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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        12003.01(6)
_cod_original_sg_symbol_Hall     '-I 2ac;2ab;3'
_cod_database_code               4133982