[[(Me3Si)2CH]2iPrSi(NHC)Si=Si(Me)SiiPr[CH(SiMe3)2]2]+: A Molecule with Disilenyl Cation Character
Torahiko Yamaguchi; Matthew Asay; Akira Sekiguchi; Journal of the American Chemical Society 134 (2012) 886–889; doi:10.1021/ja210669n

data_4117318
_publ_section_title
;
 [[(Me3Si)2CH]2iPrSi(NHC)Si=Si(Me)SiiPr[CH(SiMe3)2]2]+: A Molecule with
 Disilenyl Cation Character
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              886
_journal_page_last               889
_journal_paper_doi               10.1021/ja210669n
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C49.5 H111.5 F3.5 N2 O3 S Si12'
_chemical_formula_weight         1218.55
_chemical_name_systematic
; 
 ? 
;
_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                 100.738(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.839(9)
_cell_length_b                   12.063(3)
_cell_length_c                   27.251(6)
_cell_measurement_reflns_used    2577
_cell_measurement_temperature    120
_cell_measurement_theta_max      21.17
_cell_measurement_theta_min      2.24
_cell_volume                     14159(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.1180
_diffrn_reflns_av_sigmaI/netI    0.1597
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34888
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9169
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       plate
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13506
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                6861
_reflns_number_total             13506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210669n_si_002.cif
_cod_data_source_block           actoa04_0m
_cod_original_cell_volume        14159(5)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C49.50 H111.50 F3.50 N2 O3 S Si12'
_cod_database_code               4117318