Exploring the Effects of Reduction or Lewis Acid Coordination on the U=O Bond of the Uranyl Moiety
Trevor W. Hayton; Guang Wu; Inorganic Chemistry 48 (2009) 3065–3072; doi:10.1021/ic802360y

data_4301861
_publ_contact_author_email       hayton@chem.ucsb.edu
_publ_contact_author_name        'Trevor W. Hayton'
_publ_section_title
;
Exploring the Effects of Reduction or Lewis Acid Coordination on the U=O
Bond of the Uranyl Moiety
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3065
_journal_page_last               3072
_journal_paper_doi               10.1021/ic802360y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C82 H78 B F15 N2 O4 U'
_chemical_formula_weight         1689.30
_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                86.873(2)
_cell_angle_beta                 85.589(2)
_cell_angle_gamma                86.192(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3274(13)
_cell_length_b                   13.8548(15)
_cell_length_c                   22.295(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3783.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1216
_diffrn_reflns_av_sigmaI/netI    0.1271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33066
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.014
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         15422
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                11207
_reflns_number_total             15422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802360y_si_002_3.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        3783.6(7)
_cod_database_code               4301861