Syntheses, Structures, and Electronic Properties of Ba3FeUS6 and Ba3AgUS6.
Mesbah, Adel; Malliakas, Christos D.; Lebègue, Sébastien; Sarjeant, Amy A.; Stojko, Wojciech; Koscielski, Lukasz A.; Ibers, James A.; Inorganic chemistry 53 (2014) 2899–2903; doi:10.1021/ic4026574

data_4337708
_publ_section_title
;
 Syntheses, Structures, and Electronic Properties of Ba3FeUS6 and
 Ba3AgUS6.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2899
_journal_page_last               2903
_journal_paper_doi               10.1021/ic4026574
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Ag Ba3 S6 U'
_chemical_formula_weight         950.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.1630(3)
_cell_length_b                   12.1630(3)
_cell_length_c                   13.9400(4)
_cell_measurement_reflns_used    6.700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      9952
_cell_measurement_theta_min      72.551
_cell_volume                     1785.97(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30534
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.359
_diffrn_reflns_theta_min         3.350
_exptl_absorpt_coefficient_mu    25.936
_exptl_absorpt_correction_T_max  0.4577
_exptl_absorpt_correction_T_min  0.1681
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (Sheldrick, 2008'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.301
_exptl_crystal_F_000             2418
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.649
_refine_diff_density_min         -3.875
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.000152(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.597
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.597
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0132
_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^)+(0.0043P)^2^]
 where P=(1.0000Fo^2^+0.0000Fc^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0276
_refine_ls_wR_factor_ref         0.0276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                952
_reflns_number_total             969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4026574_si_001.cif
_cod_data_source_block           Ba3AgUS6
_cod_original_cell_volume        1785.97(10)
_cod_database_code               4337708
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.305
_shelxl_version_number           2013-2
_shelx_res_checksum              79372
_shelx_hkl_checksum              54255