Ladder Oligo(p-phenylenevinylene)s with Silicon and Carbon Bridges
Chaihong Xu; Atsushi Wakamiya; Shigehiro Yamaguchi; Journal of the American Chemical Society 127 (2005) 1638–1639; doi:10.1021/ja042964m

data_4111441
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science, Nagoya University
    Furo, Chikusa, Nagoya 464-8602, Japan
;
_publ_contact_author_email       ' yamaguchi@chem.nagoya-u.ac.jp'
_publ_contact_author_fax         ' +81-52-789-2291 '
_publ_contact_author_name        ' Shigehiro Yamaguchi '
_publ_contact_author_phone       ' +81-52-789-5947 '
_publ_section_title
;
 Ladder Oligo(p-phenylenevinylene)s with Silicon and Carbon Bridges
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1638
_journal_page_last               1639
_journal_paper_doi               10.1021/ja042964m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C138 H136 Si4'
_chemical_formula_weight         1906.83
_chemical_name_common            'bridged-LOPVs 13mer '
_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                90.0000(11)
_cell_angle_beta                 91.0748(11)
_cell_angle_gamma                90.0000(11)
_cell_formula_units_Z            2
_cell_length_a                   10.488(2)
_cell_length_b                   23.117(5)
_cell_length_c                   23.601(5)
_cell_measurement_reflns_used    45239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.12
_cell_volume                     5721(2)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45238
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9799
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         12912
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+5.2779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                10081
_reflns_number_total             12912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042964msi20041221_123431.cif
_cod_data_source_block           compound_13
_cod_database_code               4111441