Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines
Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko; The Journal of Physical Chemistry C 123 (2019) 12088–; doi:10.1021/acs.jpcc.9b01453

data_1554135
_publ_section_title
;
 Ambipolar Transistor Properties of Charge-Transfer Complexes Containing
 Perylene and Dicyanoquinonediimines
;
_journal_issue                   19
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              12088
_journal_paper_doi               10.1021/acs.jpcc.9b01453
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C20 H12, C8 H2 Br2 N4'
_chemical_formula_sum            'C28 H14 Br2 N4'
_chemical_formula_weight         566.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.2777(7)
_cell_angle_beta                 78.4778(7)
_cell_angle_gamma                88.3362(7)
_cell_formula_units_Z            1
_cell_length_a                   7.41651(13)
_cell_length_b                   8.17089(15)
_cell_length_c                   9.87887(18)
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    271
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.92
_cell_volume                     544.272(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      271
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_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  0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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       -11
_diffrn_reflns_number            5890
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.223
_diffrn_reflns_theta_min         4.922
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.931
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             280.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1751
_reflns_number_total             1944
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp9b01453_si_002.cif
_cod_data_source_block           20180205
_cod_database_code               1554135
_shelx_res_checksum              64881
_shelx_hkl_checksum              93224