Cyclopentadithiophene (CPDT) dimer dication: bipolaron model for quaterthiophenes.
Kozaki, M.; Yonezawa, Y.; Okada, K.; Organic letters 4 (2002) 4535–4538; doi:10.1021/ol027080r

data_1507486
_publ_section_title
;
 Cyclopentadithiophene (CPDT) dimer dication: bipolaron model for
 quaterthiophenes.
;
_journal_issue                   25
_journal_name_full               'Organic letters'
_journal_page_first              4535
_journal_page_last               4538
_journal_paper_doi               10.1021/ol027080r
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C30 H30 O4 S6 '
_chemical_formula_sum            'C30 H30 O4 S6'
_chemical_formula_weight         646.92
_chemical_melting_point          168
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.918(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.493(2)
_cell_length_b                   5.3111(5)
_cell_length_c                   26.185(2)
_cell_measurement_reflns_used    11511
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2938.6(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7634
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.645
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2130
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.0277
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2130
_reflns_number_total             3338
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ol027080rsi20021011_050044.cif
_cod_data_source_block           comp1
_cod_original_formula_sum        'C30 H30 O4 S6 '
_cod_database_code               1507486