Transfer of a Disilenyl Moiety to Aromatic Substrates and Lateral Functional Group Transformation in Aryl Disilenes
Jonathan Jeck; Iulia Bejan; Andrew J. P. White; Dominik Nied; Frank Breher; David Scheschkewitz; Journal of the American Chemical Society 132 (2010) 17306–17315; doi:10.1021/ja107547s

data_4103627
_publ_section_title
;
 Transfer of a Disilenyl Moiety to Aromatic Substrates and Lateral
 Functional Group Transformation in Aryl Disilenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17306
_journal_page_last               17315
_journal_paper_doi               10.1021/ja107547s
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C96 H142 Si4, 3.5(C6 H6)'
_chemical_formula_sum            'C117 H163 Si4'
_chemical_formula_weight         1681.83
_chemical_name_common            meta-Phenylene-tetrasiladiene
_chemical_name_systematic
; 
 1,3-Bis[1',2',2'-Tris(2'',4'',6''-triisopropylphenyl)disilenyl]benzene 
;
_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                68.187(2)
_cell_angle_beta                 81.340(2)
_cell_angle_gamma                82.160(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2487(7)
_cell_length_b                   21.6060(15)
_cell_length_c                   26.9115(19)
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.22
_cell_volume                     5448.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  POV-RAY
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43080
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.8583637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1842
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1326
_refine_ls_number_reflns         19141
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+1.7060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                15398
_reflns_number_total             19141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107547s_si_008_4.cif
_cod_data_source_block           m-7
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4103627