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_4337709
_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            'Ba3 Fe S6 U'
_chemical_formula_weight         898.26
_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                   12.0314(4)
_cell_length_b                   12.0314(4)
_cell_length_c                   13.3812(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1677.48(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(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_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5059
_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         30.605
_diffrn_reflns_theta_min         3.387
_exptl_absorpt_coefficient_mu    27.159
_exptl_absorpt_correction_T_max  0.3347
_exptl_absorpt_correction_T_min  0.0881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (Sheldrick, 2008'
_exptl_crystal_density_diffrn    5.335
_exptl_crystal_F_000             2292
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.00106(7)
_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   1.336
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0210
_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^)]
 where P=(1.0000Fo^2^+0.0000Fc^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5015
_reflns_number_total             5059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic4026574_si_001.cif
_cod_data_source_block           Ba3FeUS6
_cod_original_cell_volume        1677.48(13)
_cod_database_code               4337709
_shelxl_version_number           2013-2
_shelx_res_checksum              3491
_shelx_hkl_checksum              84460