Actinide Redox-Active Ligand Complexes: Reversible Intramolecular Electron-Transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF)
Eric J. Schelter; Ruilian Wu; Brian L. Scott; Joe D. Thompson; Thibault Cantat; Kevin D. John; Enrique R. Batista; David E. Morris; Jaqueline L. Kiplinger; Inorganic Chemistry 49 (2010) 924–933; doi:10.1021/ic901636f

data_4314641
_publ_contact_author_address
;Los Alamos National Laboratory
Los Alamos, NM
87545
U.S.A.
;
_publ_contact_author_email       kiplinger@lanl.gov
_publ_contact_author_fax         505-667-9905
_publ_contact_author_name        'Jaqueline L. Kiplinger'
_publ_contact_author_phone       505-665-9553
_publ_section_title
;
 Actinide Redox-Active Ligand Complexes: Reversible Intramolecular
 Electron-Transfer in U(dpp-BIAN)2/U(dpp-BIAN)2(THF)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              924
_journal_page_last               933
_journal_paper_doi               10.1021/ic901636f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C72 H80 N4 U'
_chemical_formula_weight         1239.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.867(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.170(4)
_cell_length_b                   12.2836(19)
_cell_length_c                   39.766(6)
_cell_measurement_temperature    120(1)
_cell_volume                     11936(3)
_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      120(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.2009
_diffrn_reflns_av_sigmaI/netI    0.1595
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            111151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         21392
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                10971
_reflns_number_total             21392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901636f_si_001_1.cif
_cod_data_source_block           apx472
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4314641