Manganese(II) octauranium(IV) heptadecasulfide
Oh, George N.; Ibers, James A.; Acta Crystallographica, Section E 67 (2011) i46–i46; doi:10.1107/S1600536811030546

data_2230973
_publ_section_title
;
 Manganese(II) octauranium(IV) heptadecasulfide
;
_journal_coeditor_code           WM2512
_journal_issue                   9
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i46
_journal_page_last               i46
_journal_paper_doi               10.1107/S1600536811030546
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Mn U8 S17'
_chemical_formula_structural     'Mn U8 S17'
_chemical_formula_sum            'Mn S17 U8'
_chemical_formula_weight         2504.20
_chemical_name_systematic
;
Manganese(II) octauranium(IV) heptadecasulfide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3549(6)
_cell_length_b                   8.3893(4)
_cell_length_c                   10.4927(5)
_cell_measurement_reflns_used    8717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.496
_cell_measurement_theta_min      2.884
_cell_volume                     1151.33(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8422
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    58.100
_exptl_absorpt_correction_T_max  0.0846
_exptl_absorpt_correction_T_min  0.0430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'face indexed (SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2066
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.899
_refine_diff_density_min         -1.940
_refine_ls_extinction_coef       0.00082(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   2.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.098
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0161Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1578
_reflns_number_total             1609
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2512.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2230973
_cod_database_fobs_code          2230973