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_4301859
_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            'C36 H40 N O2 U0.5'
_chemical_formula_weight         637.71
_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                70.187(3)
_cell_angle_beta                 88.089(3)
_cell_angle_gamma                73.812(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2337(19)
_cell_length_b                   11.042(2)
_cell_length_c                   15.124(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1540.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.1473
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12036
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                4767
_reflns_number_total             5795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802360y_si_002_1.cif
_cod_data_source_block           compound_2
_cod_original_formula_sum        'C36 H40 N O2 U0.50'
_cod_database_code               4301859