(<i>E</i>)-2-(2-Anilinovinyl)-3,4-dimethylthiazol-3-ium iodide
Ge, Chun-Hua; Guo, Zhi-Jun; Guo Yanan; Guan, Wei; Zhang, Xiang-Dong; Acta Crystallographica Section E 63 (2007) o3798–o3798; doi:10.1107/S1600536807038780

data_2215124
_publ_section_title
;
 (<i>E</i>)-2-(2-Anilinovinyl)-3,4-dimethylthiazol-3-ium iodide
;
_journal_coeditor_code           HB2497
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3798
_journal_page_last               o3798
_journal_paper_doi               10.1107/S1600536807038780
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H15 N2 S + , I -'
_chemical_formula_moiety         'C13 H15 N2 S + , I -'
_chemical_formula_sum            'C13 H15 I N2 S'
_chemical_formula_weight         358.24
_chemical_name_systematic
;
(<i>E</i>)-2-(2-Anilinovinyl)-3,4-dimethylthiazol-3-ium iodide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.118(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.830(3)
_cell_length_b                   11.3918(15)
_cell_length_c                   16.787(3)
_cell_measurement_reflns_used    842
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.67
_cell_volume                     2763.0(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'SHELXTL (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3886
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 99
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.882
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0384P)^2^+2.2252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                2530
_reflns_number_total             3185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2497.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215124
_cod_database_fobs_code          2215124