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_4336047
_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         'C99 H81 O3 U, 7(C6 H6)'
_chemical_formula_sum            'C141 H123 O3 U'
_chemical_formula_weight         2103.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.209(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.122(3)
_cell_length_b                   14.2500(10)
_cell_length_c                   45.534(4)
_cell_measurement_reflns_used    301
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     10807(2)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_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      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \f- and \w-rotations with 0.60 \% and 126 sec per frame
;
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            168029
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1282
_refine_ls_number_reflns         24741
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+3.4242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                20121
_reflns_number_total             24741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401532j_si_003.cif
_cod_data_source_block           sf1202
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4336047