#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/85/1508538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1508538
loop_
_publ_author_name
'Tsutsumi, Jun’ya'
'Matsui, Hiroyuki'
'Yamada, Toshikazu'
'Kumai, Reiji'
'Hasegawa, Tatsuo'
_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     F²>2.0σ(F²)
_cod_data_source_file            jp308720d_si_002.cif
_cod_data_source_block           TMBTQ
_cod_original_formula_sum        'C28 H24 N6 '
_cod_database_code               1508538
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
N(1) N 0.0517(2) 0.20757(6) 0.2441(2) 0.0662(4) Uani 1.00 1 d
N(2) N 0.5237(2) 0.21533(6) 0.04621(18) 0.0667(4) Uani 1.00 1 d
N(3) N 0.5906(2) 0.10975(9) 0.50424(18) 0.0781(5) Uani 1.00 1 d
C(1) C 0.0430(2) 0.04012(5) 0.21109(13) 0.0392(3) Uani 1.00 1 d
C(2) C 0.5245(2) -0.00278(5) 0.17520(13) 0.0399(3) Uani 1.00 1 d
C(3) C 0.0562(2) 0.09777(6) 0.28297(14) 0.0422(3) Uani 1.00 1 d
C(4) C 0.0083(2) 0.14173(5) 0.00265(15) 0.0432(3) Uani 1.00 1 d
C(5) C -0.0069(2) 0.08332(5) -0.06270(14) 0.0406(3) Uani 1.00 1 d
C(7) C 0.5362(2) 0.10936(5) 0.18289(14) 0.0418(3) Uani 1.00 1 d
C(8) C 0.0378(2) 0.14956(5) 0.17783(16) 0.0440(3) Uani 1.00 1 d
C(9) C -0.0074(3) 0.19640(7) -0.1111(2) 0.0657(5) Uani 1.00 1 d
C(10) C 0.5296(2) 0.16776(5) 0.10542(15) 0.0474(4) Uani 1.00 1 d
C(11) C 0.5657(2) 0.10960(6) 0.36134(17) 0.0514(4) Uani 1.00 1 d
C(12) C 0.0900(3) 0.10554(9) 0.46983(17) 0.0596(5) Uani 1.00 1 d
C(13) C 0.4924(2) 0.05565(5) -0.08737(14) 0.0402(3) Uani 1.00 1 d
C(14) C 0.5179(2) 0.05536(5) 0.09172(13) 0.0378(3) Uani 1.00 1 d
C(17) C 0.0083(2) 0.03066(4) 0.03702(11) 0.0349(2) Uani 1.00 1 d
H(1) H 0.215(3) 0.1292(9) 0.506(2) 0.083(5) Uiso 1.00 1 c
H(2) H 0.112(3) 0.0668(12) 0.527(2) 0.098(6) Uiso 1.00 1 c
H(3) H -0.021(5) 0.1253(14) 0.508(3) 0.129(9) Uiso 1.00 1 c
H(4) H 0.045(3) 0.2112(11) 0.353(2) 0.092(6) Uiso 1.00 1 c
H(5) H 0.031(3) 0.2374(10) 0.171(2) 0.079(5) Uiso 1.00 1 c
H(6) H -0.116(3) 0.2236(9) -0.089(2) 0.080(5) Uiso 1.00 1 c
H(7) H -0.041(3) 0.1830(11) -0.230(2) 0.110(8) Uiso 1.00 1 c
H(8) H 0.122(4) 0.2202(13) -0.085(2) 0.110(8) Uiso 1.00 1 c
H(9) H 0.536(2) -0.0037(7) 0.2969(19) 0.057(4) Uiso 1.00 1 c
H(10) H 0.494(2) 0.0960(7) -0.147(2) 0.057(4) Uiso 1.00 1 c
H(11) H -0.035(2) 0.0788(7) -0.186(2) 0.063(4) Uiso 1.00 1 c
H(12) H 0.058(2) 0.0073(8) 0.292(2) 0.063(4) Uiso 1.00 1 c
