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_4343537
_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            'C51 H40 Co F15 O17 P2 S5 U'
_chemical_formula_weight         1729.03
_chemical_name_systematic
; 
 ? 
;
_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                 90.708(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.464(2)
_cell_length_b                   20.580(3)
_cell_length_c                   17.835(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6042.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39529
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    3.292
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12364
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                8221
_reflns_number_total             12364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01077_si_002.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
'Adding full bibliography for 4343535--4343537.cif.'
_cod_original_cell_volume        6042.5(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4343537