Crystal structure of a methimazole-based ionic liquid
Gaitor, Jamie C.; Zayas, Manuel Sanchez; Myrthil, Darrel J.; White, Frankie; Hendrich, Jeffrey M.; Sykora, Richard E.; O'Brien, Richard A.; Reilly, John T.; Mirjafari, Arsalan; Acta Crystallographica Section E 71 (2015) o1008–o1009; doi:10.1107/S2056989015022136

data_2241391
_publ_section_title
;
 Crystal structure of a methimazole-based ionic liquid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1008
_journal_page_last               o1009
_journal_paper_doi               10.1107/S2056989015022136
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H11 N2 S +, Br -'
_chemical_formula_moiety         'C7 H11 N2 S +, Br -'
_chemical_formula_sum            'C7 H11 Br N2 S'
_chemical_formula_weight         235.15
_chemical_name_systematic
;
1-Methyl-2-(prop-2-en-1-ylsulfanyl)-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.006(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8692(7)
_cell_length_b                   7.4103(5)
_cell_length_c                   12.8551(9)
_cell_measurement_reflns_used    2203
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      26.9700
_cell_measurement_theta_min      3.8540
_cell_volume                     1004.62(12)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009) and <i>publCIF</i>
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7388
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0270P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                1558
_reflns_number_total             1829
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hg5463sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1004.62(11)
_cod_database_code               2241391
_cod_database_fobs_code          2241391