2-[(<i>E</i>)-4-(Dimethylamino)styryl]-1-methylpyridinium 4-chlorobenzenesulfonate monohydrate
Fun, Hoong-Kun; Chanawanno, Kullapa; Chantrapromma, Suchada; Acta Crystallographica Section E 66 (2010) o2992–o2993; doi:10.1107/S1600536810043230

data_2227577
_publ_section_title
;
 2-[(<i>E</i>)-4-(Dimethylamino)styryl]-1-methylpyridinium
 4-chlorobenzenesulfonate monohydrate
;
_journal_coeditor_code           HB5695
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2992
_journal_page_last               o2993
_journal_paper_doi               10.1107/S1600536810043230
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H19 N2 + , C6 H4 Cl O3 S - , H2 O'
_chemical_formula_moiety         'C16 H19 N2 +, C6 H4 Cl O3 S -, H2 O'
_chemical_formula_sum            'C22 H25 Cl N2 O4 S'
_chemical_formula_weight         448.96
_chemical_melting_point_gt       516
_chemical_melting_point_lt       517
_chemical_name_systematic
;
2-[(<i>E</i>)-4-(Dimethylamino)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           SHELXL97
_cell_angle_alpha                95.7210(10)
_cell_angle_beta                 90.5000(10)
_cell_angle_gamma                91.2600(10)
_cell_formula_units_Z            2
_cell_length_a                   6.38950(10)
_cell_length_b                   9.8739(2)
_cell_length_c                   17.0074(3)
_cell_measurement_reflns_used    6156
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      1.20
_cell_volume                     1067.32(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23113
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         1.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0548P)^2^+0.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                4327
_reflns_number_total             6156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5695.cif
_cod_data_source_block           I
_cod_database_code               2227577
_cod_database_fobs_code          2227577