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_4080271
_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         'C58 H80 N3 O U, 3/2(C4 H10 O)'
_chemical_formula_sum            'C64 H95 N3 O2.5 U'
_chemical_formula_weight         1184.46
_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                 119.1480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.3194(7)
_cell_length_b                   11.5899(2)
_cell_length_c                   24.0370(3)
_cell_measurement_temperature    201(2)
_cell_volume                     11756.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      201(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23522
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  0.8067
_exptl_absorpt_correction_T_min  0.2929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+205.1521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                7399
_reflns_number_total             8404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3010367_si_003.cif
_cod_data_source_block           2b-THF
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_moiety     '2(C58 H80 N3 O U), 3(C4 H10 O)'
_cod_original_formula_sum        'C128 H190 N6 O5 U2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     2368.92
_cod_database_code               4080271