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_1507487
_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_sum            'C44 H36 Cl10 Fe2 N4 O S6'
_chemical_formula_weight         1295.38
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                71.71(1)
_cell_angle_beta                 71.68(1)
_cell_angle_gamma                60.87(1)
_cell_formula_units_Z            2
_cell_length_a                   13.844(1)
_cell_length_b                   13.846(1)
_cell_length_c                   18.700(2)
_cell_measurement_reflns_used    7402
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2916.0(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9498
_diffrn_measured_fraction_theta_max 0.9498
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            447
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.94
_refine_ls_abs_structure_Flack   0.5(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         5357
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.0362
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.17700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                5357
_reflns_number_total             4223
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ol027080rsi20021011_050044.cif
_cod_data_source_block           '_yonezawa6-3'
_cod_original_cell_volume        2915.9(6)
_cod_original_sg_symbol_H-M      'P 1          '
_cod_original_formula_sum        'C44 H36 Cl10 Fe2 N4 O S6 '
_cod_database_code               1507487