(<i>E</i>)-4-[2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium 4-bromobenzenesulfonate methanol hemisolvate
Fun, Hoong Kun; Chantrapromma, Suchada; Jansrisewangwong, Patcharaporn; Acta Crystallographica Section E 67 (2011) o105–o106; doi:10.1107/S1600536810050944

data_2228768
_publ_section_title
;
 (<i>E</i>)-4-[2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium
 4-bromobenzenesulfonate methanol hemisolvate
;
_journal_coeditor_code           IS2636
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o105
_journal_page_last               o106
_journal_paper_doi               10.1107/S1600536810050944
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C16 H18 N O +, 2C6 H4 Br O3 S -, C H4 O'
_chemical_formula_moiety         '2(C16 H18 N O +), 2(C6 H4 Br O3 S -), C H4 O'
_chemical_formula_sum            'C45 H48 Br2 N2 O9 S2'
_chemical_formula_weight         984.79
_chemical_melting_point_gt       513
_chemical_melting_point_lt       515
_chemical_name_systematic
;
(<i>E</i>)-4-[2-(4-Ethoxyphenyl)ethenyl]-1-methylpyridinium
4-bromobenzenesulfonate methanol hemisolvate
;
_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                75.703(2)
_cell_angle_beta                 76.965(2)
_cell_angle_gamma                88.395(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9270(4)
_cell_length_b                   9.9813(4)
_cell_length_c                   11.5293(4)
_cell_measurement_reflns_used    6214
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.87
_cell_volume                     1078.00(7)
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24757
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7209
_exptl_absorpt_correction_T_min  0.3827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.535
_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     354
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.6369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5389
_reflns_number_total             6214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2636.cif
_cod_data_source_block           I
_cod_database_code               2228768
_cod_database_fobs_code          2228768