Bis[(<i>E</i>)-1-methyl-4-styrylpyridinium] 4-bromobenzenesulfonate iodide
Surasit, Chanasuk; Chantrapromma, Suchada; Chanawanno, Kullapa; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o1372–o1373; doi:10.1107/S1600536810017277

data_2226180
_publ_section_title
;
 Bis[(<i>E</i>)-1-methyl-4-styrylpyridinium] 4-bromobenzenesulfonate
 iodide
;
_journal_coeditor_code           IS2540
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1372
_journal_page_last               o1373
_journal_paper_doi               10.1107/S1600536810017277
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C14 H14 N +, C6 H4 Br O3 S -, I -'
_chemical_formula_moiety         '2(C14 H14 N +), C6 H4 Br O3 S -, I -'
_chemical_formula_sum            'C34 H32 Br I N2 O3 S'
_chemical_formula_weight         755.49
_chemical_melting_point_gt       472
_chemical_melting_point_lt       473
_chemical_name_systematic
;
Bis[(<i>E</i>)-1-methyl-4-styrylpyridinium] 4-bromobenzenesulfonate iodide
;
_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                 96.097(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7766(2)
_cell_length_b                   32.2737(9)
_cell_length_c                   12.8009(4)
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.26
_cell_volume                     3194.59(16)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42790
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.3826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.960
_refine_diff_density_min         -1.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0271P)^2^+6.2363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                7161
_reflns_number_total             9275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2540.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226180
_cod_database_fobs_code          2226180