1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium benzenesulfonate monohydrate
Fun, Hoong-Kun; Chantrapromma, Suchada; Ruanwas, Pumsak; Anantapong, Teerasak; Boonnak, Nawong; Acta Crystallographica Section E 68 (2012) o898–o899; doi:10.1107/S1600536812007805

data_2233781
_publ_section_title
;
 1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium benzenesulfonate
 monohydrate
;
_journal_coeditor_code           EZ2283
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o898
_journal_page_last               o899
_journal_paper_doi               10.1107/S1600536812007805
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H20 N O3 +, C6 H5 O3 S -, H2 O'
_chemical_formula_moiety         'C17 H20 N O3 +, C6 H5 O3 S -, H2 O'
_chemical_formula_sum            'C23 H27 N O7 S'
_chemical_formula_weight         461.53
_chemical_melting_point_gt       455
_chemical_melting_point_lt       456
_chemical_name_systematic
;
1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium benzenesulfonate
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                73.345(2)
_cell_angle_beta                 84.623(2)
_cell_angle_gamma                82.842(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2458(4)
_cell_length_b                   13.5995(5)
_cell_length_c                   15.3604(6)
_cell_measurement_reflns_used    10142
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     2228.92(15)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38826
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0791P)^2^+1.8818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                6560
_reflns_number_total             10142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2283.cif
_cod_data_source_block           I
_cod_database_code               2233781
_cod_database_fobs_code          2233781