Bis{4-[(<i>E</i>)-2-(1<i>H</i>-indol-3-yl)ethenyl]-1-methylpyridinium} 4-chlorobenzenesulfonate nitrate
Fun, Hoong-Kun; Quah, Ching Kheng; Boonnak, Nawong; Chantrapromma, Suchada; Acta Crystallographica Section E 69 (2013) o1753–o1754; doi:10.1107/S1600536813030080

data_2238865
_publ_section_title
;
 Bis{4-[(<i>E</i>)-2-(1<i>H</i>-indol-3-yl)ethenyl]-1-methylpyridinium}
 4-chlorobenzenesulfonate nitrate
;
_journal_coeditor_code           HB7156
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1753
_journal_page_last               o1754
_journal_paper_doi               10.1107/S1600536813030080
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C16 H15 N2 +, C6 H4 Cl O3 S -, N O3 -'
_chemical_formula_moiety         '2(C16 H15 N2 +), C6 H4 Cl O3 S -, N O3 -'
_chemical_formula_sum            'C38 H34 Cl N5 O6 S'
_chemical_formula_weight         724.21
_chemical_name_systematic
;
Bis{4-[(<i>E</i>)-2-(1<i>H</i>-indol-3-yl)ethenyl]-1-methylpyridinium}
4-chlorobenzenesulfonate nitrate
;
_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                97.2060(10)
_cell_angle_beta                 91.186(2)
_cell_angle_gamma                99.9240(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7540(7)
_cell_length_b                   13.6648(10)
_cell_length_c                   15.3465(11)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.16
_cell_volume                     1792.3(2)
_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), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9704
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0743
_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^)+(0.1598P)^2^+0.6516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                4480
_reflns_number_total             6217
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7156.cif
_cod_data_source_block           I
_cod_database_code               2238865