(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate
Fun, Hoong-Kun; Kaewmanee, Narissara; Chanawanno, Kullapa; Karalai, Chatchanok; Chantrapromma, Suchada; Acta Crystallographica Section E 67 (2011) o2488–o2489; doi:10.1107/S1600536811034258

data_2231527
_publ_section_title
;
 (<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium
 4-chlorobenzenesulfonate monohydrate
;
_journal_coeditor_code           HB6382
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2488
_journal_page_last               o2489
_journal_paper_doi               10.1107/S1600536811034258
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H23 N2 +, C6 H4 Cl O3 S -, H2 O'
_chemical_formula_moiety         'C18 H23 N2 +, C6 H4 Cl O3 S -, H2 O'
_chemical_formula_sum            'C24 H29 Cl N2 O4 S'
_chemical_formula_weight         477.00
_chemical_melting_point_gt       446
_chemical_melting_point_lt       448
_chemical_name_systematic
;
(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium
4-chlorobenzenesulfonate 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                88.441(3)
_cell_angle_beta                 80.057(2)
_cell_angle_gamma                77.062(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2511(3)
_cell_length_b                   10.2272(4)
_cell_length_c                   16.7169(7)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.04
_cell_volume                     1189.99(8)
_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      296
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX Duo CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15554
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0473P)^2^+0.3949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                3369
_reflns_number_total             4617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb6382.cif
_cod_data_source_block           I
_cod_original_cell_volume        1190.00(8)
_cod_database_code               2231527
_cod_database_fobs_code          2231527