Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis, Structural, and Computational Analysis of AnIV(Aracnac)4 Complexes (An = Th, U, Np, Pu; Aracnac = ArNC(Ph)CHC(Ph)O; Ar = 3,5-tBu2C6H3)
David D. Schnaars; Andrew J. Gaunt; Trevor W. Hayton; Matthew B. Jones; Ian Kirker; Nikolas Kaltsoyannis; Iain May; Sean D. Reilly; Brian L. Scott; Guang Wu; Inorganic Chemistry 51 (2012) 8557–8566; doi:10.1021/ic301109f

data_4329942
_publ_section_title
;
 Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis,
 Structural, and Computational Analysis of AnIV(Aracnac)4 Complexes (An =
 Th, U, Np, Pu; Aracnac = ArNC(Ph)CHC(Ph)O; Ar = 3,5-tBu2C6H3)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8557
_journal_page_last               8566
_journal_paper_doi               10.1021/ic301109f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C138 H180 N4 O5 Th'
_chemical_formula_weight         2206.90
_chemical_name_systematic
;
 ?
;
_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                 105.143(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.120(5)
_cell_length_b                   32.281(10)
_cell_length_c                   23.977(8)
_cell_measurement_temperature    150(2)
_cell_volume                     12044(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48386
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Pale_Yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       Rod
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_platon_squeeze_details
;
;
_refine_diff_density_max         1.581
_refine_diff_density_min         -2.528
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                9049
_reflns_number_total             11340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301109f_si_002_1.cif
_cod_data_source_block           ds_9_81m-sr
_cod_original_cell_volume        12043(7)
_cod_database_code               4329942