When one becomes two: Ba12In4Se20, not quite isostructural to Ba12In4S19
Yin, Wenlong; Iyer, Abishek K.; Li, Chao; Yao, Jiyong; Mar, Arthur; Journal of Solid State Chemistry 253 (2017) 29–34; doi:10.1016/j.jssc.2017.05.016

data_1560379
_publ_section_title
;
 When one becomes two: Ba12In4Se20, not quite isostructural to Ba12In4S19
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               34
_journal_paper_doi               10.1016/j.jssc.2017.05.016
_journal_volume                  253
_journal_year                    2017
_chemical_formula_structural     'Ba12 In4 Se20'
_chemical_formula_sum            'Ba12 In4 Se20'
_chemical_formula_weight         3686.56
_chemical_name_common            'barium indium selenide (12/4/20)'
_chemical_name_systematic        'barium indium selenide (12/4/20)'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.0360(6)
_cell_length_b                   10.0360(6)
_cell_length_c                   78.286(4)
_cell_measurement_reflns_used    3151
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      4.12
_cell_volume                     6828.7(7)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       117
_diffrn_reflns_limit_l_min       -117
_diffrn_reflns_number            32502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.210
_diffrn_reflns_theta_min         1.561
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    28.162
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.379
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9288
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.028
_refine_diff_density_max         4.085
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.542
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+77.7285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3582
_reflns_number_total             5800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc4.cif
_cod_data_source_block           r-3
_cod_original_cell_volume        6828.7(9)
_cod_database_code               1560379
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.198
_shelx_estimated_absorpt_t_max   0.506
_shelx_res_checksum              6663
_shelx_hkl_checksum              95568