Carbon-Bridged Oligo(phenylenevinylene)s: Stable π-Systems with High Responsiveness to Doping and Excitation
Xiaozhang Zhu; Hayato Tsuji; Juan T. López Navarrete; Juan Casado; Eiichi Nakamura; Journal of the American Chemical Society 134 (2012) 19254–19259; doi:10.1021/ja309318s

data_4118918
_publ_section_title
;
 Carbon-Bridged Oligo(phenylenevinylene)s: Stable \p-Systems with High
 Responsiveness to Doping and Excitation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19254
_journal_page_last               19259
_journal_paper_doi               10.1021/ja309318s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C107 H119 O2'
_chemical_formula_weight         1437.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 93.6286(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9058(3)
_cell_length_b                   15.0480(3)
_cell_length_c                   38.4984(7)
_cell_measurement_temperature    123(2)
_cell_volume                     8618.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            131779
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.9537
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         15334
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                6774
_reflns_number_total             15334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309318s_si_001.cif
_cod_data_source_block           ydkr
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4118918