Neutral and ionic dissociation patterns in hexacoordinate silicon chelates: a model nucleophilic substitution at pentacoordinate silicon.
Gostevskii, Boris; Adear, Keren; Sivaramakrishna, Akella; Silbert, Gilad; Stalke, Dietmar; Kocher, Nikolaus; Kalikhman, Inna; Kost, Daniel; Chemical communications (Cambridge, England)  (2004) 1644–1645; doi:10.1039/b404157g

data_7113399
_publ_section_title
;
 Neutral and ionic dissociation patterns in hexacoordinate silicon
 chelates: a model nucleophilic substitution at pentacoordinate silicon.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1644
_journal_page_last               1645
_journal_paper_doi               10.1039/b404157g
_journal_year                    2004
_chemical_formula_sum            'C14 H23 Cl F6 N4 O2 Si'
_chemical_formula_weight         456.90
_chemical_melting_point          65&#x00A1;
_chemical_name_common            3
_chemical_name_systematic
;
Chloro(cyclohexyl)bis[N-(dimethylamino)trifluoroacetimidato-N,O]silicon(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.228(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.806(2)
_cell_length_b                   9.205(3)
_cell_length_c                   28.156(8)
_cell_measurement_reflns_used    8265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.33
_cell_volume                     2017.6(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26321
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.980000
_exptl_absorpt_correction_T_min  0.856835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.05 (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0381P)^2^+1.1337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                3864
_reflns_number_total             4098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404157g.txt
_cod_data_source_block           3
_cod_original_cell_volume        2017.7(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7113399