4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium 2,4,6-trimethylbenzenesulfonate monohydrate
Li, Yin; Zhang, Jian-Xiu; Fu, Pei-Zhen; Wu, Yi-Cheng; Acta Crystallographica Section E 67 (2011) o823–; doi:10.1107/S1600536811007690

data_2229704
_publ_section_title
;
 4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium
 2,4,6-trimethylbenzenesulfonate monohydrate
;
_journal_coeditor_code           IM2263
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o823
_journal_paper_doi               10.1107/S1600536811007690
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H19 N2 +, C9 H11 O3 S -, H2 O'
_chemical_formula_moiety         'C16 H19 N2 +, C9 H11 O3 S -, H2 O'
_chemical_formula_sum            'C25 H32 N2 O4 S'
_chemical_formula_weight         456.59
_chemical_name_systematic
;
4-{2-[4-(Dimethylamino)phenyl]ethenyl}-1-methylpyridinium
2,4,6-trimethylbenzenesulfonate 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                87.806(7)
_cell_angle_beta                 75.805(6)
_cell_angle_gamma                83.239(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1993(17)
_cell_length_b                   9.669(2)
_cell_length_c                   15.247(3)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.15
_cell_volume                     1163.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11232
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0536P)^2^+0.5600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4259
_reflns_number_total             5240
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2263.cif
_cod_data_source_block           I
_cod_database_code               2229704
_cod_database_fobs_code          2229704