Contribution of Disulfide S22-Anions to the Crystal and Electronic Structures in Ternary Sulfides, Ba12In4S19, Ba4M2S8 (M = Ga, In)
Ji-Wei Liu; Peng Wang; Ling Chen; Inorganic Chemistry 50 (2011) 5706–5713; doi:10.1021/ic2004936

data_4325420
_publ_section_title
;
 Contribution of Disulfide S22-Anions to the Crystal and Electronic
 Structures in Ternary Sulfides, Ba12In4S19, Ba4M2S8 (M = Ga, In)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5706
_journal_page_last               5713
_journal_paper_doi               10.1021/ic2004936
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba1.14 In0.38 S1.81'
_chemical_formula_weight         258.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            63
_cell_length_a                   9.6182(5)
_cell_length_b                   9.6182(5)
_cell_length_c                   75.393(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6040.2(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            10593
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    14.744
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_density_diffrn    4.481
_exptl_crystal_F_000             7032
_exptl_crystal_size_max          0.0900
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         3.517
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+52.8282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                2251
_reflns_number_total             3102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004936_si_002_1.cif
_cod_data_source_block           Ba12In4S19
_cod_original_cell_volume        6040.1(7)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4325420