Donor-Stabilized Silyl Cations. 9. Two Dissociation Patterns of Hexacoordinate Silicon Complexes: A Model Nucleophilic Substitution at Pentacoordinate Silicon1
Gostevskii, Boris; Silbert, Gilad; Adear, Keren; Sivaramakrishna, Akella; Stalke, Dietmar; Deuerlein, Stephan; Kocher, Nikolaus; Voronkov, Mikhail G.; Kalikhman, Inna; Kost, Daniel; Organometallics 24 (2005) 2913–; doi:10.1021/om0500568

data_4075802
_publ_contact_author             'Prof. Dr. D. Stalke','Prof. D. Kost'
_publ_section_title
;
 Donor-Stabilized Silyl Cations. 9. Two Dissociation Patterns of
 Hexacoordinate Silicon Complexes:&#x00A0; A Model Nucleophilic
 Substitution at Pentacoordinate Silicon1
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2913
_journal_paper_doi               10.1021/om0500568
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         C15H23F9N4O5SSi
_chemical_formula_sum            'C15 H23 F9 N4 O5 S Si'
_chemical_formula_weight         570.52
_chemical_melting_point          145-7
_chemical_name_common            7
_chemical_name_systematic
; 
 Cyclohexyl-bis[N-(dimethylamino)trifluoroacetimidato-N,O]siliconium triflate 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.726(3)
_cell_length_b                   8.0215(13)
_cell_length_c                   15.525(3)
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.54
_cell_volume                     2332.0(7)
_computing_cell_refinement       'SAINT-NT V5/6.0'
_computing_data_collection       'SMART-NT V5.624'
_computing_data_reduction        'SAINT-NT V5/6.0'
_computing_molecular_graphics    'XP in SHELXL-97'
_computing_publication_material  'XP in SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex on D8-Goniometer'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42991
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.895023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.05 (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     619
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0436P)^2^+0.7465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                4636
_reflns_number_total             4743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0500568si20050128_123532.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4075802