Probing the 5f Orbital Contribution to the Bonding in a U(V) Ketimide Complex
Lani A. Seaman; Guang Wu; Norman Edelstein; Wayne W. Lukens; Nicola Magnani; Trevor W. Hayton; Journal of the American Chemical Society 134 (2012) 4931–4940; doi:10.1021/ja211875s

data_4117670
_publ_section_title
;
 Probing the 5f Orbital Contribution to the Bonding in a U(V) Ketimide
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4931
_journal_page_last               4940
_journal_paper_doi               10.1021/ja211875s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C45 H90 N5 U'
_chemical_formula_weight         939.25
_chemical_name_systematic
; 
 U(V) tBu Ket 
;
_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                 90.215(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.967(3)
_cell_length_b                   19.715(3)
_cell_length_c                   23.470(3)
_cell_measurement_temperature    100(2)
_cell_volume                     9702(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65831
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         19821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+17.0046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                12957
_reflns_number_total             19821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211875s_si_002_3.cif
_cod_data_source_block           complex3
_cod_database_code               4117670