4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 3,5-dicarboxybenzenesulfonate methanol monosolvate
Li, Liang; Cui, Huijuan; Yang, Zhou; Tao, Xutang; Yang, Huai; Acta Crystallographica Section E 68 (2012) o281–; doi:10.1107/S1600536811054419

data_2233428
_publ_section_title
;
 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium
 3,5-dicarboxybenzenesulfonate methanol monosolvate
;
_journal_coeditor_code           EZ2270
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o281
_journal_paper_doi               10.1107/S1600536811054419
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H19 N2 +, C8 H5 O7 S -, C H4 O'
_chemical_formula_moiety         'C16 H19 N2 +, C8 H5 O7 S -, C H4 O'
_chemical_formula_sum            'C25 H28 N2 O8 S'
_chemical_formula_weight         516.55
_chemical_name_systematic
;
4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium
3,5-dicarboxybenzenesulfonate methanol monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                106.750(7)
_cell_angle_beta                 97.504(8)
_cell_angle_gamma                100.273(8)
_cell_formula_units_Z            2
_cell_length_a                   7.5277(12)
_cell_length_b                   10.5517(17)
_cell_length_c                   16.467(3)
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4806
_cell_measurement_theta_min      1.3162
_cell_volume                     1209.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15622
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.4666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                5192
_reflns_number_total             5523
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2270.cif
_cod_data_source_block           I
_cod_original_cell_volume        1209.2(3)
_cod_database_code               2233428
_cod_database_fobs_code          2233428