(<i>E</i>)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1<i>H</i>-imidazol-3-ium bromide
Oberparleiter, Stefan; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig; IUCrData 1 (2016) x161499–; doi:10.1107/S2414314616014991

data_1544217
_publ_section_title
;
 (<i>E</i>)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1<i>H</i>-imidazol-3-ium
 bromide
;
_journal_coeditor_code           SJ4057
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161499
_journal_paper_doi               10.1107/S2414314616014991
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C7 H9 Br2 N2 S +, Br -'
_chemical_formula_moiety         'C7 H9 Br2 N2 S +, Br -'
_chemical_formula_sum            'C7 H9 Br3 N2 S'
_chemical_formula_weight         392.95
_chemical_melting_point          442
_chemical_name_systematic
;
(<i>E</i>)-2-[(2,3-Dibromoallyl)sulfanyl]-1-methyl-1<i>H</i>-imidazol-3-ium
bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.6190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2101(3)
_cell_length_b                   8.2105(3)
_cell_length_c                   20.5363(8)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.7
_cell_volume                     1215.65(8)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22243
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    10.088
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.502
_refine_ls_extinction_coef       0.0054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+0.5418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                2228
_reflns_number_total             2513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4057sup1.cif
_cod_data_source_block           I
_cod_database_code               1544217
_cod_database_fobs_code          1544217
_shelx_estimated_absorpt_t_min   0.264
_shelx_estimated_absorpt_t_max   0.377
_shelx_hkl_checksum              56132
_shelx_res_checksum              44705