Syntheses and crystal structures of three barium uranium sulfides
Mesbah, Adel; Ibers, James A.; Journal of Solid State Chemistry 199 (2013) 253–257; doi:10.1016/j.jssc.2012.12.023

data_1562718
_publ_section_title
;
 Syntheses and crystal structures of three barium uranium sulfides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              253
_journal_page_last               257
_journal_paper_doi               10.1016/j.jssc.2012.12.023
_journal_volume                  199
_journal_year                    2013
_chemical_formula_sum            'Ba3.69 S6 U'
_chemical_formula_weight         937.75
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.1193(11)
_cell_length_b                   12.1193(11)
_cell_length_c                   14.8934(17)
_cell_measurement_reflns_used    3419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.915
_cell_measurement_theta_min      6.709
_cell_volume                     1894.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0165
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16375
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    25.053
_exptl_absorpt_correction_T_max  0.4900
_exptl_absorpt_correction_T_min  0.4010
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2008'
_exptl_crystal_density_diffrn    4.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.793
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.000257(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   1.242
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0129P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                604
_reflns_number_total             658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-199-253.cif
_cod_data_source_block           Ba3.69US6
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1562718