1-Methyl-1<i>H</i>-imidazol-3-ium methanesulfonate
Hmissa, Taha; Mathivathanan, Logesh; Thompson, Alexander P.; Mirjafari, Arsalan; IUCrData 3 (2018) x181781–; doi:10.1107/S2414314618017819

data_1550385
_publ_section_title
;
 1-Methyl-1<i>H</i>-imidazol-3-ium methanesulfonate
;
_journal_coeditor_code           BV4023
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x181781
_journal_paper_doi               10.1107/S2414314618017819
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C4 H7 N2 +, C H3 O3 S -'
_chemical_formula_moiety         'C4 H7 N2 +, C H3 O3 S -'
_chemical_formula_sum            'C5 H10 N2 O3 S'
_chemical_formula_weight         178.21
_chemical_name_systematic
;
1-Methyl-1<i>H</i>-imidazol-3-ium methanesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.6350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1891(5)
_cell_length_b                   7.4627(4)
_cell_length_c                   11.4884(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.33
_cell_volume                     812.02(7)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
SAINT (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11035
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.352
_diffrn_reflns_theta_min         3.330
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0399P)^2^+0.3268P] where
 P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                1827
_reflns_number_total             2011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1550385
_cod_database_fobs_code          1550385
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              85710
_shelx_res_checksum              55072