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_4103625
_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         'C51 H73 Cl Si2'
_chemical_formula_sum            'C51 H73 Cl Si2'
_chemical_formula_weight         777.72
_chemical_melting_point          419(2)
_chemical_name_systematic
; 
 1-(para-Chlorophenyl)-1,2,2-(2',4',6'-triisopropylphenyl)disilene  
;
_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                 109.6339(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.55902(9)
_cell_length_b                   12.81965(5)
_cell_length_c                   21.65869(9)
_cell_measurement_reflns_used    34299
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3566
_cell_measurement_theta_min      2.1628
_cell_volume                     4853.43(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55005
_diffrn_reflns_theta_full        72.47
_diffrn_reflns_theta_max         72.47
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET) 
(compiled Sep 15 2009,11:49:04) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'Bright orange'
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9592
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0643P)^2^+0.6429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                8423
_reflns_number_total             9592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107547s_si_008_2.cif
_cod_data_source_block           6c
_cod_original_cell_volume        4853.43(3)
_cod_database_code               4103625