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_7205192
_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 H40 N2 O7 S2'
_chemical_formula_weight         676.82
_chemical_name_common
;
1,4-bis(2-(1-methyl-pyridinium-4-yl)vinyl)benzene di-4-
methylbenzenesulphonate dihydrate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-02-22T15:57:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.093(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9032(11)
_cell_length_b                   18.990(2)
_cell_length_c                   9.9994(11)
_cell_measurement_temperature    296(2)
_cell_volume                     1689.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7816
_diffrn_reflns_theta_full        23.93
_diffrn_reflns_theta_max         23.93
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+1.0353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                1848
_reflns_number_total             2594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00191K.TXT
_cod_data_source_block           gut20
_cod_database_code               7205192