The Synthesis, Structural, and Spectroscopic Characterization of Uranium(IV) Perrhenate Complexes
Gordon H. John; Iain May; Clint A. Sharrad; Andrew D. Sutton; David Collison; Madeleine Helliwell; Mark J. Sarsfield; Inorganic Chemistry 44 (2005) 7606–7615; doi:10.1021/ic0507971

data_4309756
_publ_section_title
;
The Synthesis, Structural, and Spectroscopic Characterization of
Uranium(IV) Perrhenate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7606
_journal_page_last               7615
_journal_paper_doi               10.1021/ic0507971
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C79 H73 N2 O19 P6 Re3 U'
_chemical_formula_weight         2336.84
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2883(7)
_cell_length_b                   29.7796(16)
_cell_length_c                   20.2358(11)
_cell_measurement_temperature    293(2)
_cell_volume                     8007.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1291
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49408
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    6.727
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_refine_diff_density_max         2.551
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         11544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                8818
_reflns_number_total             11544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0507971si20050518_120616.cif
_cod_data_source_block           s1856
_cod_database_code               4309756