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_1545591
_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         'C12 F4 N4, C14 H8 S2'
_chemical_formula_sum            'C26 H8 F4 N4 S2'
_chemical_formula_weight         516.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.328(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.9628(14)
_cell_length_b                   7.062(4)
_cell_length_c                   19.111(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.46
_cell_measurement_theta_min      15.08
_cell_volume                     1060.5(7)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        WinAFC
_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      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3935
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_standards_decay_%        -0.021
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                1428
_reflns_number_total             3087
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp7b00902_si_002.cif
_cod_data_source_block           (BTBT)(F4TCNQ)
_cod_original_cell_volume        1060.4(7)
_cod_database_code               1545591