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_4318070
_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            'C32 H50 Cl2 O10 U2'
_chemical_formula_weight         1141.68
_chemical_name_systematic
;
Bis-m-2,6-dimethylphenoxy-bis[chloro(dioxo)bis
(tetrahydrofuran)uranium(VI)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   noref
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.14(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.90(4)
_cell_length_b                   13.39(5)
_cell_length_c                   23.05(6)
_cell_measurement_temperature    203(2)
_cell_volume                     4284(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device_type  'Bruker P4/CCD'
_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    0.0574
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15017
_diffrn_reflns_theta_max         23.19
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  97
_exptl_absorpt_coefficient_mu    7.719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_refine_diff_density_max         6.349
_refine_diff_density_min         -5.826
_refine_diff_density_rms         0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.556
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         15017
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.557
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1160
_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^)+(0.1706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3161
_refine_ls_wR_factor_ref         0.3247
_reflns_number_gt                12916
_reflns_number_total             15017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011080q_3.cif
_cod_data_source_block           ccd13g
_cod_original_cell_volume        4285(23)
_cod_database_code               4318070