Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes
Vlaisavljevich, Bess; Diaconescu, Paula L.; Lukens, Wayne L.; Gagliardi, Laura; Cummins, Christopher C.; Organometallics 32 (2013) 1341–; doi:10.1021/om3010367

data_4080272
_publ_section_title
;
 Investigations of the Electronic Structure of Arene-Bridged Diuranium
 Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1341
_journal_paper_doi               10.1021/om3010367
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C54 H72 I N3 U, C5 H12'
_chemical_formula_sum            'C59 H84 I N3 U'
_chemical_formula_weight         1200.22
_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                79.2150(10)
_cell_angle_beta                 78.35
_cell_angle_gamma                64.9070(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0165(2)
_cell_length_b                   12.4826(3)
_cell_length_c                   22.6984(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2750.35(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11449
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.550
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+8.9959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                7519
_reflns_number_total             7771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3010367_si_003.cif
_cod_data_source_block           2b-I
_cod_original_cell_volume        2750.34(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080272