Silylation of the Uranyl Ion Using B(C6F5)3-Activated Et3SiH
David D. Schnaars; Guang Wu; Trevor W. Hayton; Inorganic Chemistry 50 (2011) 9642–9649; doi:10.1021/ic201385h

data_4326398
_publ_contact_author_email       hayton@chem.ucsb.edu
_publ_contact_author_name        'Trevor W Hayton'
_publ_section_title
;
 Silylation of the Uranyl Ion Using B(C6F5)3-Activated Et3SiH
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9642
_journal_page_last               9649
_journal_paper_doi               10.1021/ic201385h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C88 H95 B F15 N2 O4 Si2 U'
_chemical_formula_weight         1834.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.520(2)
_cell_angle_beta                 102.891(2)
_cell_angle_gamma                108.220(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1761(18)
_cell_length_b                   17.822(3)
_cell_length_c                   20.054(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4237.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'omega scan'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32304
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.56330
_exptl_absorpt_correction_T_min  0.40443
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scan'
_exptl_crystal_colour            Dark_Orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.499
_refine_diff_density_min         -2.673
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         15837
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                9851
_reflns_number_total             15837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201385h_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4238.0(10)
_cod_database_code               4326398