Evidence for the Involvement of 5f Orbitals in the Bonding and Reactivity of Organometallic Actinide Compounds: Thorium(IV) and Uranium(IV) Bis(hydrazonato) Complexes
Thibault Cantat; Christopher R. Graves; Kimberly C. Jantunen; Carol J. Burns; Brian L. Scott; Eric J. Schelter; David E. Morris; P. Jeffrey Hay; Jaqueline L. Kiplinger; Journal of the American Chemical Society 130 (2008) 17537–17551; doi:10.1021/ja8067287

data_4108875
_publ_section_title
;
 Evidence for the Involvement of 5f Orbitals in the Bonding and Reactivity
 of Organometallic Actinide Compounds: Thorium(IV) and Uranium(IV)
 Bis(hydrazonato) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17537
_journal_page_last               17551
_journal_paper_doi               10.1021/ja8067287
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C60 H64 N4 U'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.167(12)
_cell_angle_beta                 99.161(9)
_cell_angle_gamma                96.479(9)
_cell_formula_units_Z            2
_cell_length_a                   10.247(5)
_cell_length_b                   13.040(5)
_cell_length_c                   19.791(8)
_cell_measurement_temperature    203(2)
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_computing_cell_refinement       'SAINT 4.05 (Bruker, 1996)'
_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
_computing_data_reduction        'SAINT 4.05 (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Bruker SMART 1k 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
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_diffrn_reflns_av_sigmaI/netI    0.2605
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
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_exptl_crystal_size_min          0.04
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7026
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.1224
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                4338
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8067287_si_002_2.cif
_cod_data_source_block           ccd481_50
_cod_original_cell_volume        2443.0(17)
_cod_database_code               4108875