Donor-Stabilized Silyl Cations. 11. Bis-Zwitterionic Penta- and Hexacoordinate Silicon Dichelate Complexes Derived from (ClCH2)2SiCl2through Double Internal Displacement of Chloride1
Gostevskii, Boris; Zamstein, Noa; Korlyukov, Alexander A.; Baukov, Yuri I.; Botoshansky, Mark; Kaftory, Menahem; Kocher, Nikolaus; Stalke, Dietmar; Kalikhman, Inna; Kost, Daniel; Organometallics 25 (2006) 5416–; doi:10.1021/om060629w

data_4074420
_publ_section_title
;
 Donor-Stabilized Silyl Cations. 11. Bis-Zwitterionic Penta- and
 Hexacoordinate Silicon Dichelate Complexes Derived from
 (ClCH2)2SiCl2through Double Internal Displacement of Chloride1
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5416
_journal_paper_doi               10.1021/om060629w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C10 H16 Cl F6 N4 O2 Si, 1+, I, 1-'
_chemical_formula_sum            'C10 H16 Cl F6 I N4 O2 Si'
_chemical_formula_weight         528.71
_chemical_name_common            9a
_chemical_name_systematic
; 
 Bis-(N,N-dimethyl-N-trifluoroacetimidato-ammoniomethyl-C-O) chlorosiliconium iodide 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.543(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0587(16)
_cell_length_b                   10.3751(18)
_cell_length_c                   18.348(3)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.76
_cell_volume                     1876.1(5)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7791
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  0.5045
_exptl_absorpt_correction_T_min  0.2686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramide
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.8921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2539
_reflns_number_total             2710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om060629wsi20060713_094252.cif
_cod_data_source_block           9a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_cell_volume        1876.1(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4074420