(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium 4-methoxybenzenesulfonate monohydrate
Chantrapromma, Suchada; Kaewmanee, Narissara; Boonnak, Nawong; Anantapong, Teerasak; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o2728–o2729; doi:10.1107/S1600536812035258

data_2236380
_publ_section_title
;
 (<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium
 4-methoxybenzenesulfonate monohydrate
;
_journal_coeditor_code           IS5179
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2728
_journal_page_last               o2729
_journal_paper_doi               10.1107/S1600536812035258
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H23 N2 +, C7 H7 O4 S -, H2 O'
_chemical_formula_moiety         'C18 H23 N2 +, C7 H7 O4 S -, H2 O'
_chemical_formula_sum            'C25 H32 N2 O5 S'
_chemical_formula_weight         472.60
_chemical_melting_point_gt       421
_chemical_melting_point_lt       423
_chemical_name_systematic
;
(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylpyridinium
4-methoxybenzenesulfonate 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                91.2650(10)
_cell_angle_beta                 100.7940(10)
_cell_angle_gamma                102.2810(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4430(2)
_cell_length_b                   10.3298(2)
_cell_length_c                   16.3817(4)
_cell_measurement_reflns_used    6988
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.02
_cell_volume                     1206.39(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28598
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0616P)^2^+0.1741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                4465
_reflns_number_total             6988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5179.cif
_cod_data_source_block           I
_cod_database_code               2236380
_cod_database_fobs_code          2236380