Charge-Transfer Complexes of Benzothienobenzothiophene with Tetracyanoquinodimethane and the n-Channel Organic Field-Effect Transistors
Sato, Ryonosuke; Dogishi, Masaki; Higashino, Toshiki; Kadoya, Tomofumi; Kawamoto, Tadashi; Mori, Takehiko; The Journal of Physical Chemistry C  (2017) –; doi:10.1021/acs.jpcc.7b00902

data_1545588
_publ_section_title
;
 Charge-Transfer Complexes of Benzothienobenzothiophene with
 Tetracyanoquinodimethane and the n-Channel Organic Field-Effect
 Transistors
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.7b00902
_journal_year                    2017
_chemical_formula_moiety         'C14 H8 S2, C12 H4 N4'
_chemical_formula_sum            'C26 H12 N4 S2'
_chemical_formula_weight         444.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                81.181(6)
_cell_angle_beta                 89.310(6)
_cell_angle_gamma                87.721(5)
_cell_formula_units_Z            1
_cell_length_a                   7.1933(9)
_cell_length_b                   8.0044(10)
_cell_length_c                   9.0183(12)
_cell_measurement_reflns_used    1166
_cell_measurement_temperature    279
_cell_measurement_theta_max      67.83
_cell_measurement_theta_min      4.96
_cell_volume                     512.70(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      279
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1140
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5537
_diffrn_reflns_theta_full        63.50
_diffrn_reflns_theta_max         63.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             228.00
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1663
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1165P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2708
_reflns_number_gt                673
_reflns_number_total             1664
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp7b00902_si_002.cif
_cod_data_source_block           (BTBT)(TCNQ)
_cod_database_code               1545588