Basicity of Uranyl Oxo Ligands upon Coordination of Alkoxides
Marianne P. Wilkerson; Carol J. Burns; Harry J. Dewey; Jerod M. Martin; David E. Morris; Robert T. Paine; Brian L. Scott; Inorganic Chemistry 39 (2000) 5277–5285; doi:10.1021/ic000142u

data_4321527
_publ_section_title
;
 Basicity of Uranyl Oxo Ligands upon Coordination of Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5277
_journal_page_last               5285
_journal_paper_doi               10.1021/ic000142u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C34 H38 O6 U'
_chemical_formula_weight         780.67
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.380(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1796(4)
_cell_length_b                   15.669(1)
_cell_length_c                   16.169(1)
_cell_measurement_temperature    203(2)
_cell_volume                     1558.72(17)
_computing_cell_refinement       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_collection       'XSCANS 2.10b (Siemens, 1994)'
_computing_data_reduction        'XSCANS 2.10b (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker, 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker, 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       '\w and \f 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3048
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    5.249
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.881
_refine_ls_goodness_of_fit_obs   0.903
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_restrained_S_obs      0.903
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1252
_refine_ls_wR_factor_obs         0.1063
_reflns_number_observed          2142
_reflns_number_total             3048
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000142u_2.cif
_cod_data_source_block           C34H38O6U
_cod_original_cell_volume        1558.7(2)
_cod_database_code               4321527