Luminescence induced by strong cation–anion π–π interactions in crystals of viologen analogues
Gutov, Oleksii V.; Rusanov, Eduard B.; Kudryavtsev, Alexey A.; Garasevych, Sergey G.; Slobodyanyuk, Olexandr V.; Yashchuk, Valerii M.; Chernega, Alexander N.; CrystEngComm 13 (2011) 1373–; doi:10.1039/c0ce00191k

data_7205190
_publ_section_title
;
 Luminescence induced by strong cation--anion \p--\p interactions in
 crystals of viologen analogues
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1373
_journal_paper_doi               10.1039/c0ce00191k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C38 H40 N2 O6 S2'
_chemical_formula_weight         684.84
_chemical_name_common
;1,4-bis(2-(1-ethyl-pyridinium-4-yl)vinyl)benzene di-4-
methylbenzenesulphonate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-02-17T13:42:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.907(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.279(2)
_cell_length_b                   17.696(3)
_cell_length_c                   14.791(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3400.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16125
_diffrn_reflns_theta_full        24.58
_diffrn_reflns_theta_max         24.58
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.207
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.5678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.14
_refine_ls_wR_factor_ref         0.172
_reflns_number_gt                3240
_reflns_number_total             5620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00191K.TXT
_cod_data_source_block           gut18
_cod_original_cell_volume        3401.0(9)
_cod_database_code               7205190