Uranium(III) Complexes with Bulky Aryloxide Ligands Featuring Metal-Arene Interactions and Their Reactivity Toward Nitrous Oxide
Sebastian M. Franke; Ba L. Tran; Frank W. Heinemann; Wolfgang Hieringer; Daniel J. Mindiola; Karsten Meyer; Inorganic Chemistry 52 (2013) 10552–10558; doi:10.1021/ic401532j

data_4336048
_publ_section_title
;
 Uranium(III) Complexes with Bulky Aryloxide Ligands Featuring Metal-Arene
 Interactions and Their Reactivity Toward Nitrous Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10552
_journal_page_last               10558
_journal_paper_doi               10.1021/ic401532j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C103 H89 O5 U, 3.5(C6 H6), 0.5(C6 H14)'
_chemical_formula_sum            'C230 H206 O10 U2'
_chemical_formula_weight         3606.01
_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                87.859(4)
_cell_angle_beta                 76.249(4)
_cell_angle_gamma                87.606(5)
_cell_formula_units_Z            2
_cell_length_a                   13.8778(12)
_cell_length_b                   23.844(2)
_cell_length_c                   27.602(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.97
_cell_measurement_theta_min      2.34
_cell_volume                     8860.5(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1540
_diffrn_reflns_av_sigmaI/netI    0.1861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            114978
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.331
_refine_diff_density_min         -3.624
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2193
_refine_ls_number_reflns         35135
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+80.6494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                21868
_reflns_number_total             35135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401532j_si_004.cif
_cod_data_source_block           sf1212_twin5_2
_cod_original_cell_volume        8860.7(14)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4336048