μ-η6,η6-Arene-Bridged Diuranium Hexakisketimide Complexes Isolable in Two States of Charge
Paula L. Diaconescu; Christopher C. Cummins; Inorganic Chemistry 51 (2012) 2902–2916; doi:10.1021/ic202163m

data_4328494
_publ_section_title
;
 \m-\h6,\h6-Arene-Bridged Diuranium Hexakisketimide Complexes Isolable in
 Two States of Charge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2902
_journal_page_last               2916
_journal_paper_doi               10.1021/ic202163m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C95.38 H128.13 N8 U2, C96 H130 N8 U2, 0.62(C H3)'
_chemical_formula_sum            'C192 H260 N16 U4'
_chemical_formula_weight         3744.28
_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                75.067(10)
_cell_angle_beta                 77.380(12)
_cell_angle_gamma                70.936(11)
_cell_formula_units_Z            1
_cell_length_a                   13.333(9)
_cell_length_b                   15.976(10)
_cell_length_c                   24.367(16)
_cell_measurement_temperature    183(2)
_cell_volume                     4688(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.1138
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19212
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         13264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                9167
_reflns_number_total             13264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202163m_si_004_5.cif
_cod_data_source_block           4
_cod_database_code               4328494