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_4343536
_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            'C78 H65 Cl6 F9 O15 P4 S3 Si U'
_chemical_formula_weight         2112.18
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.423(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.810(3)
_cell_length_b                   18.573(3)
_cell_length_c                   25.953(4)
_cell_measurement_temperature    100(2)
_cell_volume                     8559(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90417
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.327
_exptl_absorpt_correction_T_max  0.6555
_exptl_absorpt_correction_T_min  0.4589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADSBS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.364
_refine_diff_density_min         -2.335
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         17225
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0729
_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^)+(0.0931P)^2^+107.1642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                11141
_reflns_number_total             17225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01077_si_002.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 4343535--4343537.cif.'
_cod_original_cell_volume        8559(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4343536