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_4110189
_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            'C130 H194 Si4'
_chemical_formula_weight         1869.21
_chemical_name_systematic
; 
1,4-Bis{1,2-Bis((E)-1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl)
-2-phenyldisilenyl}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                114.6710(10)
_cell_angle_beta                 99.850(2)
_cell_angle_gamma                95.161(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6011(6)
_cell_length_b                   16.1550(8)
_cell_length_c                   17.1708(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2834.0(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku & RAC 2007)'
_computing_molecular_graphics    'ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  SATURN
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.914
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1055
_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^)+(0.1393P)^2^+5.9175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.3108
_reflns_number_gt                5614
_reflns_number_total             9725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0764207si20070827_032916.cif
_cod_data_source_block           bisdisilene
_cod_database_code               4110189