#------------------------------------------------------------------------------
#$Date: 2020-02-04 05:12:39 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/39/4133985.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4133985
loop_
_publ_author_name
'Owens-Baird, Bryan'
'Wang, Jian'
'Wang, Suyin Grass'
'Chen, Yu-Sheng'
'Lee, Shannon'
'Donadio, Davide'
'Kovnir, Kirill'
_publ_section_title
;
 III-V Clathrate Semiconductors with Outstanding Hole Mobility:
 Cs₈In₂₇Sb₁₉ and
 A₈Ga₂₇Sb₁₉ (A = 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                   24.4593(7)
_cell_length_b                   24.4593(7)
_cell_length_c                   24.4593(7)
_cell_measurement_reflns_used    1396897
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      17.18
_cell_measurement_theta_min      2.43
_cell_volume                     14633.0(7)
_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      10(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'profile scans from /w and /p scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.24797
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0076
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            1396897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        8.556
_diffrn_reflns_theta_max         17.176
_diffrn_reflns_theta_min         1.006
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.269
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             21856
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.366
_refine_ls_extinction_coef       0.0000227(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         17279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0112
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+67.3252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16023
_reflns_number_total             17279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12351_si_003.cif
_cod_data_source_block           'Data_1_0m'
_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        14633.0(13)
_cod_database_code               4133985
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
