Neutral Hexacoordinate Silicon(iv) Complexes with anSiSO3NC Skeleton and a Neutral Pentacoordinate Silicon(iv) Complex Containing a Trianionic TetradentateO,N,O,OLigand
Metz, Stefan; Burschka, Christian; Tacke, Reinhold; Organometallics 28 (2009) 2311–; doi:10.1021/om801208t

data_4069028
_publ_section_title
;
 Neutral Hexacoordinate Silicon(iv) Complexes with anSiSO3NC Skeleton and
 a Neutral Pentacoordinate Silicon(iv) Complex Containing a Trianionic
 TetradentateO,N,O,OLigand
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2311
_journal_paper_doi               10.1021/om801208t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C27 H22 F3 N1 O3 S Si  . 2  CH3CN'
_chemical_formula_sum            'C31 H28 F3 N3 O3 S Si'
_chemical_formula_weight         607.71
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.343(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.673(4)
_cell_length_b                   11.1479(17)
_cell_length_c                   22.257(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      6.0
_cell_volume                     6121.2(17)
_computing_cell_refinement       Stoe-IPDS
_computing_data_collection       Stoe-IPDS
_computing_data_reduction        Stoe-IPDS
_computing_molecular_graphics    Ortep-Povray
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Stoe-IPDS-image_plate
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39014
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0540
_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^)+(0.0682P)^2^+2.3814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                5771
_reflns_number_total             7293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801208t_si_001.cif
_cod_data_source_block           met33mul2
_cod_original_cell_volume        6121.2(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4069028