Ba8Hg3U3S18: A Complex Uranium(+4)/Uranium(+5) Sulfide
Daniel E. Bugaris; James A. Ibers; Inorganic Chemistry 51 (2012) 661–666; doi:10.1021/ic202161y

data_4327898
_publ_section_title
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 Ba8Hg3U3S18: A Complex Uranium(+4)/Uranium(+5) Sulfide
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              661
_journal_page_last               666
_journal_paper_doi               10.1021/ic202161y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba24 Hg9 S54 U9'
_chemical_formula_weight         8974.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_atom_sites_solution_hydrogens   geom
_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            1
_cell_length_a                   27.175(9)
_cell_length_b                   27.175(9)
_cell_length_c                   4.225(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2702.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            28910
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    35.781
_exptl_crystal_density_diffrn    5.516
_exptl_crystal_F_000             3756
_refine_diff_density_max         2.904
_refine_diff_density_min         -3.737
_refine_diff_density_rms         0.664
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(4)
_refine_ls_extinction_coef       0.00053(2)
_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   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.004
_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+(0.0250P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                4547
_reflns_number_total             4977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202161y_si_002.cif
_cod_data_source_block           Ba3Hg3U3S18
_cod_database_code               4327898