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_4075801
_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         C20H41ClN4O2Si
_chemical_formula_sum            'C23 H44 Cl10 N4 O2 Si'
_chemical_formula_weight         791.21
_chemical_melting_point          91.0(10)
_chemical_name_common            6
_chemical_name_systematic
; 
 Cyclohexyl-bis[N-(dimethylamino)pivaloimidato-N,O]siliconium chloride 
;
_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                 100.5080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6709(11)
_cell_length_b                   10.0493(6)
_cell_length_c                   20.2826(12)
_cell_measurement_reflns_used    58765
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.037
_cell_measurement_theta_min      2.27
_cell_volume                     3741.8(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58765
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.980000
_exptl_absorpt_correction_T_min  0.848838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.05 (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6858
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+5.1103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                6082
_reflns_number_total             6858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0500568si20050128_123532.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '90-92' was changed to '91.0(10)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075801