Bis(nonafluorobutanesulfonato-κ<i>O</i>)dioxidotris(tetrahydrofuran-κ<i>O</i>)uranium(VI)
Takao, Koichiro; Ikeda, Yasuhisa; Acta Crystallographica Section E 64 (2008) m168–m168; doi:10.1107/S1600536807065865

data_2217006
_publ_section_title
Bis(nonafluorobutanesulfonato-\k<i>O</i>)dioxidotris(tetrahydrofuran-\k<i>O</i>)uranium(VI)
_journal_coeditor_code           CV2371
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m168
_journal_page_last               m168
_journal_paper_doi               10.1107/S1600536807065865
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[U (C4 F9 O3 S) O2 (C4 H8 O)3]'
_chemical_formula_moiety         'C20 H24 F18 O11 S2 U'
_chemical_formula_sum            'C20 H24 F18 O11 S2 U'
_chemical_formula_weight         1084.54
_chemical_name_systematic
;
Bis(nonafluorobutanesulfonato-\kO)dioxidotris(tetrahydrofuran-\kO)uranium(VI)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.46(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.803(12)
_cell_length_b                   11.197(5)
_cell_length_c                   12.919(5)
_cell_measurement_reflns_used    17062
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3375(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (MSC/Rigaku, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (MSC/Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12094
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    5.084
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_correction_T_min  0.1854
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>NUMABS</i>; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.640
_refine_diff_density_min         -2.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0455
_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 w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+32.741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                3492
_reflns_number_total             3839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2371.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217006
_cod_database_fobs_code          2217006