2,3-Dimethyl-1<i>H</i>-imidazol-3-ium chloride
Anderson, Grace; Mirjafari, Arsalan; Zeller, Matthias; Hillesheim, Patrick C.; IUCrData 5 (2020) x200660–; doi:10.1107/S2414314620006604

data_1558091
_publ_section_title
;
 2,3-Dimethyl-1<i>H</i>-imidazol-3-ium chloride
;
_journal_coeditor_code           BV4030
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x200660
_journal_paper_doi               10.1107/S2414314620006604
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C5 H9 N2 +, Cl -'
_chemical_formula_moiety         'C5 H9 N2 +, Cl -'
_chemical_formula_sum            'C5 H9 Cl N2'
_chemical_formula_weight         132.59
_chemical_name_systematic
;
2,3-Dimethyl-1<i>H</i>-imidazol-3-ium chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3076(4)
_cell_length_b                   9.5490(6)
_cell_length_c                   11.3951(8)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.0845
_cell_measurement_theta_min      2.7832
_cell_volume                     686.34(8)
_computing_cell_refinement
;
SAINT  (Bruker, 2018)
;
_computing_data_collection
;
APEX3  (Bruker, 2018)
;
_computing_data_reduction
;
SAINT  (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015),
<i>shelXle</i>  (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.097
_diffrn_reflns_theta_min         2.783
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.145
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.29(5)
_refine_ls_extinction_coef       0.034(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.0624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                2499
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4030sup1.cif
_cod_data_source_block           I
_cod_database_code               1558091
_cod_database_fobs_code          1558091
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.832
_shelx_hkl_checksum              60982
_shelx_res_checksum              49269