4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2-amino-3,5-dimethylbenzenesulfonate monohydrate
Li, Liang; Tao, Xutang; Yang, Huai; Yang, Zhou; Acta Crystallographica Section E 68 (2012) o426–o427; doi:10.1107/S160053681200089X

data_2233706
_publ_section_title
;
 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium
 2-amino-3,5-dimethylbenzenesulfonate monohydrate
;
_journal_coeditor_code           ZJ2049
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o426
_journal_page_last               o427
_journal_paper_doi               10.1107/S160053681200089X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H19 N2 +, C8 H10 N O3 S -, H2 O'
_chemical_formula_moiety         'C16 H19 N2 +, C8 H10 N O3 S -, H2 O'
_chemical_formula_sum            'C24 H31 N3 O4 S'
_chemical_formula_weight         457.58
_chemical_name_systematic
;
4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium
2-amino-3,5-dimethylbenzenesulfonate monohydrate
;
_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                95.00(3)
_cell_angle_beta                 101.89(3)
_cell_angle_gamma                96.29(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7430(17)
_cell_length_b                   9.5463(19)
_cell_length_c                   14.109(3)
_cell_measurement_reflns_used    4072
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4759
_cell_measurement_theta_min      1.4844
_cell_volume                     1138.1(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.5973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                3722
_reflns_number_total             3986
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2233706
_cod_database_fobs_code          2233706