Donor-Stabilized Silyl Cations 4: N-Isopropylidene Hydrazides, Novel Bidentate Ligands for Penta- and Hexacoordinate Silicon Chelates1
Kalikhman, Inna; Gostevskii, Boris; Girshberg, Olga; Krivonos, Sonia; Kost, Daniel; Organometallics 21 (2002) 2551–; doi:10.1021/om0200914

data_4076822
_publ_section_title
;
 Donor-Stabilized Silyl Cations 4:&#x00A0;N-Isopropylidene Hydrazides,
 Novel Bidentate Ligands for Penta- and Hexacoordinate Silicon Chelates1
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2551
_journal_paper_doi               10.1021/om0200914
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C22 H26 Br2 Cl6 N4 O2 Si'
_chemical_formula_weight         779.08
_chemical_melting_point          '153-155 &#x00F8;C'
_chemical_name_common            2b
_chemical_name_systematic
; 
Bis[N-(isopropylideneimino)benzimidato-N,O]dibromosilicon(IV) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.271(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.991(3)
_cell_length_b                   7.389(2)
_cell_length_c                   17.162(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1496.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9097
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.314
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2178
_reflns_number_total             3048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0200914.cif
_cod_data_source_block           2b
_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        1496.1(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4076822