High-Valent Uranium Alkyls: Evidence for the Formation of UVI(CH2SiMe3)6
Skye Fortier; Justin R. Walensky; Guang Wu; Trevor W. Hayton; Journal of the American Chemical Society 133 (2011) 11732–11743; doi:10.1021/ja204151v

data_4106476
_publ_contact_author_email       hayton@chem.ucsb.edu
_publ_contact_author_name        'Trevor W. Hayton'
_publ_section_title
;
 High-Valent Uranium Alkyls: Evidence for the Formation of UVI(CH2SiMe3)6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11732
_journal_page_last               11743
_journal_paper_doi               10.1021/ja204151v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C20 H48 Cl4 Li O8 U'
_chemical_formula_weight         803.35
_chemical_name_systematic
; 
 ? 
;
_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                 92.248(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0534(16)
_cell_length_b                   15.790(2)
_cell_length_c                   19.038(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3320.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1102
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27237
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    5.245
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scan'
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.015
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                5344
_reflns_number_total             6769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204151v_si_001_5.cif
_cod_data_source_block           Complex_5
_cod_database_code               4106476