Ir6In32S21, a polar, metal-rich semiconducting subchalcogenide
Khoury, Jason F.; He, Jiangang; Pfluger, Jonathan E.; Hadar, Ido; Balasubramanian, Mahalingam; Stoumpos, Constantinos C.; Zu, Rui; Gopalan, Venkatraman; Wolverton, Chris; Kanatzidis, Mercouri G.; Chemical Science 11 (2020) 870–878; doi:10.1039/C9SC05609B

data_1557132
_publ_section_title
;
 Ir6In32S21, a polar, metal-rich semiconducting subchalcogenide
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              870
_journal_page_last               878
_journal_paper_doi               10.1039/C9SC05609B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '0.25(In32 Ir6 S21)'
_chemical_formula_sum            'In8 Ir1.5 S5.25'
_chemical_formula_weight         1375.18
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   13.9378(12)
_cell_length_b                   13.9378(12)
_cell_length_c                   8.2316(8)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      35.72
_cell_measurement_theta_min      2.47
_cell_volume                     1384.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.94
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28580
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.687
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.157
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.596
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.042
_refine_diff_density_max         3.217
_refine_diff_density_min         -3.404
_refine_diff_density_rms         0.297
_refine_ls_abs_structure_details
;
 Flack x determined using 1194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(5)
_refine_ls_extinction_coef       0.00012(3)
_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   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+12.0180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2690
_reflns_number_total             2843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05609b2.cif
_cod_data_source_block           jfk_1_284a_2ndcrystal_0m
_cod_depositor_comments          'Adding full bibliography for 1557132.cif.'
_cod_original_cell_volume        1384.9(3)
_cod_original_formula_sum        'In8 Ir1.50 S5.25'
_cod_database_code               1557132
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.384
_shelx_estimated_absorpt_t_min   0.240
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(In8) = Uanis(In9)
2. Others
 Fixed Sof: In4(0.475) In6(0.31667) In8(0.4) In9(0.1) In10(0.04167)
;
_shelx_res_checksum              79907
_olex2_submission_special_instructions 'No special instructions were received'