Effect of Steric Complementarity on Solid-State Optical Properties of Ternary CT Complexes: 4,4′-Biphenyldisulfonic Acid, Aliphatic Amines, and Tetracyanoquinodimethane†
Tohnai, Norimitsu; Kurata, Mitsuru; Nakajima, Hiromi; Yamamoto, Atsushi; Hinoue, Tomoaki; Mizobe, Yuji; Hisaki, Ichiro; Miyata, Mikiji; The Journal of Physical Chemistry C 113 (2009) 11725–; doi:10.1021/jp901794m

data_1516438
_publ_section_title
;
 Effect of Steric Complementarity on Solid-State Optical Properties of
 Ternary CT Complexes: 4,4&#x2032;-Biphenyldisulfonic Acid, Aliphatic
 Amines, and Tetracyanoquinodimethane&#x2020;
;
_journal_issue                   27
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              11725
_journal_paper_doi               10.1021/jp901794m
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         'C13 H13 N3 O3 S '
_chemical_formula_sum            'C13 H13 N3 O3 S'
_chemical_formula_weight         291.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 121.1027(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   29.3274(5)
_cell_length_b                   6.97802(13)
_cell_length_c                   16.0740(3)
_cell_measurement_reflns_used    13101
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     2816.61(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15627
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2569
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0891P)^2^+1.4118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                2045
_reflns_number_total             2569
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp901794m_si_006.cif
_cod_data_source_block           '__BPDS-ME'
_cod_original_formula_sum        'C13 H13 N3 O3 S '
_cod_database_code               1516438