C−H and C−S Bond Cleavage in Uranium(III) Thiolato Complexes
Arliguie, Thérèse; Lescop, Christophe; Ventelon, Lionel; Leverd, Pascal C.; Thuéry, Pierre; Nierlich, Martine; Ephritikhine, Michel; Organometallics 20 (2001) 3698–; doi:10.1021/om0102551

data_4077334
_publ_section_title
;
 C&#x2212;H and C&#x2212;S Bond Cleavage in Uranium(III) Thiolato
 Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3698
_journal_paper_doi               10.1021/om0102551
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C46 H84 Na O8 S2 U'
_chemical_formula_weight         1090.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.052(3)
_cell_length_b                   13.883(3)
_cell_length_c                   22.560(5)
_cell_measurement_reflns_used    20168
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      4.11
_cell_volume                     5221.3(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans'
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20168
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         4.11
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.217
_refine_ls_goodness_of_fit_obs   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_restrained_S_obs      1.198
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+44.7824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1171
_refine_ls_wR_factor_obs         0.1020
_reflns_number_observed          4522
_reflns_number_total             5423
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0102551.cif
_cod_data_source_block           3c2THF
_cod_original_cell_volume        5221.2(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4077334