(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylquinolinium 4-fluorobenzenesulfonate monohydrate
Fun, Hoong-Kun; Kaewmanee, Narissara; Chanawanno, Kullapa; Boonnak, Nawong; Chantrapromma, Suchada; Acta Crystallographica Section E 69 (2013) o1510–o1511; doi:10.1107/S1600536813023532

data_2238647
_publ_section_title
;
 (<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylquinolinium
 4-fluorobenzenesulfonate monohydrate
;
_journal_coeditor_code           LH5643
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1510
_journal_page_last               o1511
_journal_paper_doi               10.1107/S1600536813023532
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H25 N2 +, C6 H4 F O3 S -, H2 O'
_chemical_formula_moiety         'C22 H25 N2 +, C6 H4 F O3 S -, H2 O'
_chemical_formula_sum            'C28 H31 F N2 O4 S'
_chemical_formula_weight         510.62
_chemical_melting_point_gt       503
_chemical_melting_point_lt       505
_chemical_name_systematic
;
(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-methylquinolinium
4-fluorobenzenesulfonate 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                 113.004(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.366(2)
_cell_length_b                   10.2326(17)
_cell_length_c                   19.891(3)
_cell_measurement_reflns_used    4396
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.66
_cell_volume                     2504.1(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008), <i>PLATON</i> (Spek, 2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13569
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_correction_T_min  0.9511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     761
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+2.6528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                3379
_reflns_number_total             4396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5643.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238647