Reversible Neutral Dissociation of the N–Si Dative Bond in Hexacoordinate Hydrido Complexes of Silicon
Kalikhman, Inna; Kertsnus-Banchik, Evgenia; Gostevskii, Boris; Kocher, Nikolaus; Stalke, Dietmar; Kost, Daniel; Organometallics 28 (2009) 512–516; doi:10.1021/om8008487

data_4063613
_publ_contact_author             'Prof. Dr. D. Stalke, Prof. D. Kost'
_publ_contact_author_email
'dstalke@chemie.uni-wuerzburg.de; kostd@bgu.ac.il'
_publ_section_title
;
 Reversible Neutral Dissociation of the N--Si Dative Bond in
 Hexacoordinate Hydrido Complexes of Silicon
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              512
_journal_page_last               516
_journal_paper_doi               10.1021/om8008487
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C24 H28 N4 O2 Si'
_chemical_formula_weight         432.59
_chemical_name_common            10a
_chemical_name_systematic
; 
 [N-(dimethylamino)benzimidato-N',O]hydridophenylsilicon(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                 103.8670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9891(7)
_cell_length_b                   17.0629(14)
_cell_length_c                   14.9778(12)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.075
_cell_measurement_theta_min      2.372
_cell_volume                     2230.3(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23298
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.733458
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.05 (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0555P)^2^+0.9275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                4100
_reflns_number_total             4561
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            om8008487_si_001.cif
_cod_data_source_block           10a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4063613