Oxo Ligand Substitution in a Cationic Uranyl Complex: Synergistic Interaction of an Electrophile and a Reductant.
Pedrick, Elizabeth A.; Wu, Guang; Hayton, Trevor W.; Inorganic chemistry 54 (2015) 7038–7044; doi:10.1021/acs.inorgchem.5b01077

data_4343535
_publ_section_title
;
 Oxo Ligand Substitution in a Cationic Uranyl Complex: Synergistic
 Interaction of an Electrophile and a Reductant.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7038
_journal_page_last               7044
_journal_paper_doi               10.1021/acs.inorgchem.5b01077
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C82 H60 Co F15 O19 P4 S5 U'
_chemical_formula_weight         2215.44
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.641(7)
_cell_angle_beta                 91.942(6)
_cell_angle_gamma                100.661(6)
_cell_formula_units_Z            2
_cell_length_a                   15.665(5)
_cell_length_b                   15.876(5)
_cell_length_c                   19.073(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4658(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_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  0.1446
_diffrn_reflns_av_sigmaI/netI    0.4274
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25154
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.483
_refine_diff_density_min         -3.034
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15158
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.2767
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2970
_reflns_number_gt                5348
_reflns_number_total             15158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01077_si_002.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 4343535--4343537.cif.'
_cod_original_cell_volume        4658(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343535