Steric Control of Substituted Phenoxide Ligands on Product Structures of Uranyl Aryloxide Complexes
Marianne P. Wilkerson; Carol J. Burns; David E. Morris; Robert T. Paine; Brian L. Scott; Inorganic Chemistry 41 (2002) 3110–3120; doi:10.1021/ic011080q

data_4318068
_publ_contact_author             'Carol J. Burns'
_publ_contact_author_email       cjb@lanl.gov
_publ_section_title
;
 Steric Control of Substituted Phenoxide Ligands on Product Structures of
 Uranyl Aryloxide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3110
_journal_page_last               3120
_journal_paper_doi               10.1021/ic011080q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C44 H42 O6 U'
_chemical_formula_weight         904.77
_chemical_name_systematic
;
(Dioxo)trans-di-2,6-diphenylphenoxy(ditetrahydrofuran)uranium(VI)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 89.987(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3847(18)
_cell_length_b                   18.4434(12)
_cell_length_c                   12.773(3)
_cell_measurement_temperature    203(2)
_cell_volume                     3624.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w 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    0.0445
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4892
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_T_max  0.28
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XEMP in SHELXTL 4.2/360 (Siemens)'
_exptl_crystal_colour            garnet
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3861
_reflns_number_total             4882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011080q_1.cif
_cod_data_source_block           mar3a
_cod_original_cell_volume        3624.2(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4318068