Comparative Study of f-Element Electronic Structure across a Series of Multimetallic Actinide and Lanthanoid-Actinide Complexes Possessing Redox-Active Bridging Ligands
Eric J. Schelter; Ruilian Wu; Jacqueline M. Veauthier; Eric D. Bauer; Corwin H. Booth; Robert K. Thomson; Christopher R. Graves; Kevin D. John; Brian L. Scott; Joe D. Thompson; David E. Morris; Jaqueline L. Kiplinger; Inorganic Chemistry 49 (2010) 1995–2007; doi:10.1021/ic9024475

data_4314926
_publ_section_title
;
 Comparative Study of f-Element Electronic Structure across a Series of
 Multimetallic Actinide and Lanthanoid-Actinide Complexes Possessing
 Redox-Active Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1995
_journal_page_last               2007
_journal_paper_doi               10.1021/ic9024475
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C131 H156 N8 U Yb2'
_chemical_formula_weight         2426.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.710(2)
_cell_angle_beta                 92.122(2)
_cell_angle_gamma                90.266(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3201(13)
_cell_length_b                   17.9749(18)
_cell_length_c                   24.197(2)
_cell_measurement_temperature    141(2)
_cell_volume                     5599.1(9)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w 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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50448
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Six lattice toluene molecules per cell removed using Platon/squeeze.
;
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         19041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                12868
_reflns_number_total             19041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9024475_si_002_1.cif
_cod_data_source_block           apx242s
_cod_original_cell_volume        5599.0(10)
_cod_database_code               4314926