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_1508538
_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         (C16H20N2),(C12H4N4)
_chemical_formula_sum            'C28 H24 N6'
_chemical_formula_weight         444.54
_chemical_name_systematic
;
3,3',5,5'-tetramethylbenzidine
7,7,8,8-tetracyanoquinodimethnae 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.229(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.7481(12)
_cell_length_b                   21.891(3)
_cell_length_c                   8.1279(11)
_cell_measurement_reflns_used    5944
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      71.5
_cell_measurement_theta_min      6.4
_cell_volume                     1181.6(3)
_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 0.528
_diffrn_measured_fraction_theta_max 0.528
_diffrn_measurement_device_type  IPDSC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8655
_diffrn_reflns_theta_full        72.04
_diffrn_reflns_theta_max         72.04
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1642
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    7.1457    3.7952    5.9889
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                1642
_reflns_number_total             4503
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp308720d_si_002.cif
_cod_data_source_block           TMBTQ
_cod_original_formula_sum        'C28 H24 N6 '
_cod_database_code               1508538