Electronic modulation of fused oligothiophenes by chemical oxidation.
Suzuki, Yoshitake; Okamoto, Toshihiro; Wakamiya, Atsushi; Yamaguchi, Shigehiro; Organic letters 10 (2008) 3393–3396; doi:10.1021/ol801136k

data_1504777
_publ_section_title
;
 Electronic modulation of fused oligothiophenes by chemical oxidation.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3393
_journal_page_last               3396
_journal_paper_doi               10.1021/ol801136k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C12 H4 O2 S5'
_chemical_formula_weight         340.45
_chemical_name_common            TD3T
_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                89.950(6)
_cell_angle_beta                 85.439(6)
_cell_angle_gamma                84.830(6)
_cell_formula_units_Z            2
_cell_length_a                   7.2532(18)
_cell_length_b                   7.703(2)
_cell_length_c                   10.868(3)
_cell_measurement_reflns_used    1367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.2440
_cell_volume                     602.8(3)
_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_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4223
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1702
_reflns_number_total             2200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801136k-file004.cif
_cod_data_source_block           comp2b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504777