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_4110190
_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_sum            'C62 H98 Si2'
_chemical_formula_weight         899.58
_chemical_name_systematic
; 
1,4-Bis{(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl)silyl}benzene 
;
_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                 91.762(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.219(9)
_cell_length_b                   10.322(6)
_cell_length_c                   18.063(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2836(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+2.2134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                4541
_reflns_number_total             4957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0764207si20070827_033139.cif
_cod_data_source_block           14
_cod_database_code               4110190