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_4329944
_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            'C132 H160 N4 O8 Pu'
_chemical_formula_weight         2169.74
_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                 104.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.581(3)
_cell_length_b                   31.216(7)
_cell_length_c                   23.872(5)
_cell_measurement_temperature    141(2)
_cell_volume                     11223(4)
_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      141(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.815
_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
_diffrn_reflns_av_R_equivalents  0.1875
_diffrn_reflns_av_sigmaI/netI    0.1332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       needle
_exptl_crystal_F_000             4552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         3.398
_refine_diff_density_min         -6.407
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       0.0296(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.569
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1195
_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^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2613
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                7916
_reflns_number_total             12028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301109f_si_002_3.cif
_cod_data_source_block           xpl100as
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4329944