Competitive Molecular Rearrangements in Hexacoordinate Cyano-Silicon Dichelates
Kalikhman, Inna; Gostevskii, Boris; Kertsnus, Evgenia; Botoshansky, Mark; Tessier, Claire A.; Youngs, Wiley J.; Deuerlein, Stephan; Stalke, Dietmar; Kost, Daniel; Organometallics 26 (2007) 2652–; doi:10.1021/om061176y

data_4072982
_publ_section_title
;
 Competitive Molecular Rearrangements in Hexacoordinate Cyano-Silicon
 Dichelates
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2652
_journal_paper_doi               10.1021/om061176y
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C22 H27 Cl N4 O2 Si'
_chemical_formula_weight         443.02
_chemical_name_common            11b
_chemical_name_systematic
;
 Bis[N-(benzaldimino)acetimidato-N',O]t-butylchlorosilicon(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                 97.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1022(18)
_cell_length_b                   19.821(4)
_cell_length_c                   12.996(3)
_cell_measurement_reflns_used    15697
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      1.88
_cell_volume                     2326.1(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'SHELXTL-NT V6.14'
_computing_publication_material  'SHELXTL-NT V6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scan'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15409
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         24.64
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9312
_exptl_absorpt_correction_T_min  0.9098
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0552P)^2^+0.1780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2937
_reflns_number_total             3899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061176ysi20061225_101726.cif
_cod_data_source_block           11b
_cod_original_cell_volume        2326.2(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4072982