Di-μ-chlorido-bis[chloridobis(dimethyl sulfoxide)dioxidouranium(VI)]
Takao, Koichiro; Ikeda, Yasuhisa; Acta Crystallographica Section E 64 (2008) m107–m107; doi:10.1107/S1600536807064264

data_2217378
_publ_section_title
;
 Di-\m-chlorido-bis[chloridobis(dimethyl sulfoxide)dioxidouranium(VI)]
;
_journal_coeditor_code           XU2386
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m107
_journal_page_last               m107
_journal_paper_doi               10.1107/S1600536807064264
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[U2 Cl4 O4 (C2 H6 O S)4]'
_chemical_formula_moiety         'C8 H24 Cl4 O8 S4 U2'
_chemical_formula_sum            'C8 H24 Cl4 O8 S4 U2'
_chemical_formula_weight         994.37
_chemical_name_systematic
;
Di-\m-chlorido-bis[chloridobis(dimethyl sulfoxide)dioxidouranium(VI)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.172(3)
_cell_length_b                   12.833(4)
_cell_length_c                   10.691(2)
_cell_measurement_reflns_used    10519
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1247.0(6)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2000-2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2000-2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000-2006)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10244
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    13.762
_exptl_absorpt_correction_T_max  0.128
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.539
_refine_diff_density_min         -2.248
_refine_ls_extinction_coef       0.0012(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   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                2330
_reflns_number_total             2849
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2386.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217378
_cod_database_fobs_code          2217378