(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium benzenesulfonate monohydrate
Fun, Hoong-Kun; Kaewmanee, Narissara; Chanawanno, Kullapa; Chantrapromma, Suchada; Acta Crystallographica Section E 67 (2011) o593–o594; doi:10.1107/S1600536811004156

data_2229515
_publ_section_title
;
 (<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium
 benzenesulfonate monohydrate
;
_journal_coeditor_code           SJ5101
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o593
_journal_page_last               o594
_journal_paper_doi               10.1107/S1600536811004156
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H23 N2 +, C6 H5 O3 S -, H2 O'
_chemical_formula_moiety         'C18 H23 N2 +, C6 H5 O3 S -, H2 O'
_chemical_formula_sum            'C24 H30 N2 O4 S'
_chemical_formula_weight         442.57
_chemical_melting_point_gt       566
_chemical_melting_point_lt       468
_chemical_name_systematic
;
(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium benzenesulfonate
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9393(5)
_cell_length_b                   17.9047(9)
_cell_length_c                   13.2532(7)
_cell_measurement_reflns_used    6105
_cell_measurement_temperature    297
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.93
_cell_volume                     2317.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector.
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23078
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.6034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                3770
_reflns_number_total             6105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5101.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229515
_cod_database_fobs_code          2229515