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_4318069
_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            'C40 H44 Cl8 O12 U2'
_chemical_formula_weight         1476.41
_chemical_name_systematic
;
Bis-m-2,6-dichlorophenoxy-bis[2,6-dichlorophenoxy
(dioxo)bis(tetrahydrofuran)uranium(VI)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   31.836(5)
_cell_length_b                   31.836(5)
_cell_length_c                   13.690(3)
_cell_measurement_temperature    203(2)
_cell_volume                     12016(4)
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3002
_diffrn_reflns_theta_max         19.97
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.509
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XEMP in SHELXTL 4.2/360 (Siemens)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             6300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0553P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                1669
_reflns_number_total             2388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011080q_2.cif
_cod_data_source_block           mar2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4318069