The Class II/III Transition Electron Transfer on an Infrared Vibrational Time Scale forN,N‘-Diphenyl-1,4-phenylenediamine Structures
Nishiumi, Toyohiko; Nomura, Yasuhiro; Chimoto, Yuya; Higuchi, Masayoshi; Yamamoto, Kimihisa; The Journal of Physical Chemistry B 108 (2004) 7992–; doi:10.1021/jp0492265

data_1506845
_publ_section_title
;
 The Class II/III Transition Electron Transfer on an Infrared Vibrational
 Time Scale forN,N&#x2018;-Diphenyl-1,4-phenylenediamine Structures
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              7992
_journal_paper_doi               10.1021/jp0492265
_journal_volume                  108
_journal_year                    2004
_chemical_formula_moiety         'C22 H24 N2 '
_chemical_formula_sum            'C22 H24 N2'
_chemical_formula_weight         316.45
_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'
_audit_creation_date             'Wed Sep 10 17:32:03 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 103.46(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.062(1)
_cell_length_b                   14.302(2)
_cell_length_c                   7.977(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      10.1
_cell_volume                     894.5(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2428
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1439
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0943P)^2^+0.2429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.201
_reflns_number_gt                1439
_reflns_number_total             2060
_reflns_threshold_expression     I>2\S(I)
_cod_data_source_file            jp0492265si20040220_043332.cif
_cod_data_source_block           26DMPDA
_cod_original_formula_sum        'C22 H24 N2 '
_cod_database_code               1506845