Coplanar Oligo(p-phenylenedisilenylene)s Based on the Octaethyl-Substituteds-Hydrindacenyl Groups
Aiko Fukazawa; Yongming Li; Shigehiro Yamaguchi; Hayato Tsuji; Kohei Tamao; Journal of the American Chemical Society 129 (2007) 14164–14165; doi:10.1021/ja0764207

data_4110188
_publ_section_title
;
 Coplanar Oligo(p-phenylenedisilenylene)s Based on the
 Octaethyl-Substituteds-Hydrindacenyl Groups
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14164
_journal_page_last               14165
_journal_paper_doi               10.1021/ja0764207
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C68 H100 Si2'
_chemical_formula_sum            'C68 H100 Si2'
_chemical_formula_weight         973.66
_chemical_melting_point          559
_chemical_name_systematic
; 
(E)-1,2-Bis{(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacene-4-yl)}-
1,2-diphenyldisilene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.982(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.639(5)
_cell_length_b                   14.481(5)
_cell_length_c                   16.752(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2948(2)
_computing_cell_refinement       'Crystal Clear (Rigaku Corp)'
_computing_data_collection       'Crystal Clear (Rigaku Corp)'
_computing_data_reduction        'Crystal Clear (Rigaku Corp)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2005)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19954
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.9520
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+2.9437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                5144
_reflns_number_total             5485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0764207si20070827_032859.cif
_cod_data_source_block           disilastilbene
_cod_database_code               4110188