1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium 4-methoxybenzenesulfonate monohydrate
Fun, Hoong-Kun; Mueangkeaw, Charoensak; Ruanwas, Pumsak; Chantrapromma, Suchada; Acta Crystallographica Section E 67 (2011) o867–o868; doi:10.1107/S1600536811008610

data_2229821
_publ_section_title
;
 1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium
 4-methoxybenzenesulfonate monohydrate
;
_journal_coeditor_code           RZ2563
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o867
_journal_page_last               o868
_journal_paper_doi               10.1107/S1600536811008610
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H20 N O3 +, C7 H7 O4 S -, H2 O'
_chemical_formula_moiety         'C17 H20 N O3 +, C7 H7 O4 S -, H2 O'
_chemical_formula_sum            'C24 H29 N O8 S'
_chemical_formula_weight         491.55
_chemical_melting_point_gt       453
_chemical_melting_point_lt       454
_chemical_name_systematic
;
1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium
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                83.950(2)
_cell_angle_beta                 81.355(2)
_cell_angle_gamma                81.140(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8463(4)
_cell_length_b                   10.8855(5)
_cell_length_c                   15.8137(8)
_cell_measurement_reflns_used    5219
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.90
_cell_volume                     1147.14(10)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20386
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0633P)^2^+0.7052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                4534
_reflns_number_total             5219
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2563.cif
_cod_data_source_block           I
_cod_database_code               2229821
_cod_database_fobs_code          2229821