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_1516440
_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         'C16 H18 N3 O3 S '
_chemical_formula_sum            'C16 H18 N3 O3 S'
_chemical_formula_weight         332.40
_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                 121.6160(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   30.9476(7)
_cell_length_b                   6.97466(18)
_cell_length_c                   17.6192(5)
_cell_measurement_reflns_used    16824
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      2.9
_cell_volume                     3238.63(15)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.095
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24966
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1400.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.43
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2947
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1918P)^2^+1.7955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3111
_reflns_number_gt                1789
_reflns_number_total             2947
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp901794m_si_009.cif
_cod_data_source_block           '_BPDS_TB4'
_cod_original_cell_volume        3238.62(14)
_cod_original_formula_sum        'C16 H18 N3 O3 S '
_cod_database_code               1516440