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_4074421
_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_sum            'C16 H34 Cl2 N4 O2 Si'
_chemical_formula_weight         413.46
_chemical_name_common            9b
_chemical_name_systematic
; 
 Bis-(N,N-dimethyl-N-pivaloimidato-ammoniomethyl-C-O) chlorosiliconium chloride 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_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                   8.994(2)
_cell_length_b                   21.354(4)
_cell_length_c                   11.089(4)
_cell_measurement_reflns_used    6806
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.96
_cell_volume                     2129.7(10)
_computing_cell_refinement       'DENZO SMN (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2001)'
_computing_data_reduction        'DENZO SMN (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN  (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3389
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1765
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.782
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0311
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                1574
_reflns_number_total             1765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060629wsi20060713_094309.cif
_cod_data_source_block           9b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

2021-10-24
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               4074421