2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate
Chantrapromma, Suchada; Chanawanno, Kullapa; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o515–o516; doi:10.1107/S1600536810053572

data_2229206
_publ_section_title
;
 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium
 4-chlorobenzenesulfonate monohydrate
;
_journal_coeditor_code           RZ2539
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o515
_journal_page_last               o516
_journal_paper_doi               10.1107/S1600536810053572
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H18 N O +, C6 H4 Cl O3 S -, H2 O'
_chemical_formula_moiety         'C16 H18 N O +, C6 H4 Cl O3 S -, H2 O'
_chemical_formula_sum            'C22 H24 Cl N O5 S'
_chemical_formula_weight         449.94
_chemical_melting_point_gt       458
_chemical_melting_point_lt       459
_chemical_name_systematic
;
2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium
4-chlorobenzenesulfonate 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                 104.7840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7568(5)
_cell_length_b                   6.5284(3)
_cell_length_c                   34.6568(15)
_cell_measurement_reflns_used    7670
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      2.73
_cell_volume                     2134.43(17)
_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      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            30082
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.8727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         7670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0825P)^2^+0.5425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                6483
_reflns_number_total             7670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2539.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229206
_cod_database_fobs_code          2229206