Reactivity of a Disilyne RSi\τbSiR (R = SiiPr[CH(SiMe3)2]2) toward π-Bonds: Stereospecific Addition and a New Route to an Isolable 1,2-Disilabenzene
Rei Kinjo; Masaaki Ichinohe; Akira Sekiguchi; Nozomi Takagi; Michinori Sumimoto; Shigeru Nagase; Journal of the American Chemical Society 129 (2007) 7766–7767; doi:10.1021/ja072759h

data_4109584
_publ_section_title
;
 Reactivity of a Disilyne RSi\\tbSiR (R = SiiPr[CH(SiMe3)2]2) toward
 \p-Bonds: Stereospecific Addition and a New Route to an Isolable
 1,2-Disilabenzene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7766
_journal_page_last               7767
_journal_paper_doi               10.1021/ja072759h
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C50 H102 Si12'
_chemical_formula_weight         1040.40
_chemical_name_systematic
; 
1,2-bis[bis{bis(trimethylsilyl)methyl}isopropyl}-
3,4-diphenyl-1,2-disilabenzene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.482(5)
_cell_angle_beta                 91.712(6)
_cell_angle_gamma                92.014(6)
_cell_formula_units_Z            2
_cell_length_a                   11.9640(10)
_cell_length_b                   14.3110(16)
_cell_length_c                   20.267(2)
_cell_measurement_reflns_used    25111
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.06
_cell_volume                     3245.4(6)
_computing_cell_refinement       'HKL scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        Denzo
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      120.0(1)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device       'MacScience DIP2030 Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25111
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1060P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                6676
_reflns_number_total             10867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072759hsi20070420_125349.cif
_cod_data_source_block           1,2-disilabenzene
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4109584