Bis{4-[(<i>E</i>)-2-(1<i>H</i>-indol-3-yl)ethenyl]-1-methylpyridinium} 4-fluorobenzenesulfonate nitrate 0.25-hydrate
Chantrapromma, Suchada; Fun, Hoong-Kun; Acta Crystallographica Section E 65 (2009) o258–o259; doi:10.1107/S1600536809000026

data_2220915
_publ_section_title
;
 Bis{4-[(<i>E</i>)-2-(1<i>H</i>-indol-3-yl)ethenyl]-1-methylpyridinium}
 4-fluorobenzenesulfonate nitrate 0.25-hydrate
;
_journal_coeditor_code           SJ2569
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o258
_journal_page_last               o259
_journal_paper_doi               10.1107/S1600536809000026
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'2C16 H15 N2 + , C6 H4 F O3 S - , N O3 - , 0.25H2 O'
_chemical_formula_moiety
'2C16 H15 N2 + , C6 H4 F O3 S - , N O3 - , 0.25H2 O'
_chemical_formula_sum            'C38 H34.5 F N5 O6.25 S'
_chemical_formula_weight         712.27
_chemical_name_systematic
;
Bis{4-[(<i>E</i>)-2-(1<i>H</i>-indol-3-yl)ethenyl]-1-methylpyridinium}
4-fluorobenzenesulfonate nitrate 0.25-hydrate
;
_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                97.5200(10)
_cell_angle_beta                 91.2360(10)
_cell_angle_gamma                99.8610(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7750(6)
_cell_length_b                   13.63660(10)
_cell_length_c                   15.3190(11)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.34
_cell_volume                     1788.66(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17243
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9187
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             745
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max_lt       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^)+(0.1048P)^2^+0.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                4818
_reflns_number_total             6287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2569.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C38 H34.50 F N5 O6.25 S'
_cod_database_code               2220915
_cod_database_fobs_code          2220915