Generation and Diffusion of Photocarriers in Molecular Donor–Acceptor Systems: Dependence on Charge-Transfer Gap Energy
Tsutsumi, Jun’ya; Matsui, Hiroyuki; Yamada, Toshikazu; Kumai, Reiji; Hasegawa, Tatsuo; The Journal of Physical Chemistry C 116 (2012) 23957–; doi:10.1021/jp308720d

data_1508537
_publ_section_title
;
 Generation and Diffusion of Photocarriers in Molecular Donor--Acceptor
 Systems: Dependence on Charge-Transfer Gap Energy
;
_journal_issue                   45
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              23957
_journal_paper_doi               10.1021/jp308720d
_journal_volume                  116
_journal_year                    2012
_chemical_formula_moiety         (C20H12)3,(C12F4N4)2
_chemical_formula_sum            'C84 H36 F8 N8'
_chemical_formula_weight         1309.25
_chemical_name_systematic
;
perylene
2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane
;
_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'
_cell_angle_alpha                112.045(2)
_cell_angle_beta                 90.085(3)
_cell_angle_gamma                94.351(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2802(9)
_cell_length_b                   19.228(3)
_cell_length_c                   22.545(3)
_cell_measurement_reflns_used    10207
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      1.7
_cell_volume                     2915.2(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      293.1
_diffrn_measured_fraction_theta_full 0.657
_diffrn_measured_fraction_theta_max 0.657
_diffrn_measurement_device_type  IPDSC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68850
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17130
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       449(57)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     938
_refine_ls_number_reflns         2444
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.0217
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    8.4677    -1.3477    7.0500
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                2444
_reflns_number_total             8790
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp308720d_si_001.cif
_cod_data_source_block           '_PF4'
_cod_original_formula_sum        'C84 H36 F8 N8 '
_cod_database_code               1508537