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_7205193
_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            'C36 H36 N2 O6 S2'
_chemical_formula_weight         656.79
_chemical_name_common
;1,4-bis(2-(1-methyl-pyridinium-4-yl)vinyl)benzene di-4-
methylbenzenesulphonate
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-02-22T16:09:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.359(9)
_cell_angle_beta                 93.936(8)
_cell_angle_gamma                114.693(7)
_cell_formula_units_Z            2
_cell_length_a                   10.806(2)
_cell_length_b                   12.627(3)
_cell_length_c                   13.592(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1679.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22599
_diffrn_reflns_theta_full        26.7
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.2786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                3311
_reflns_number_total             6555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00191K.TXT
_cod_data_source_block           gut21
_cod_original_cell_volume        1679.8(7)
_cod_database_code               7205193