Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium 3,5-di-carb-oxy-benzoate.
Baletska, Sofiia; Techert, Simone; Velazquez-Garcia, Jose de Jesus; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1088–1092; doi:10.1107/S2056989023009209

data_2022933
_publ_section_title
;
 Crystal structure of 2-methyl-1<i>H</i>-imidazol-3-ium
 3,5-di-carb-oxy-benzoate.
;
_journal_coeditor_code           JQ2031
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1088
_journal_page_last               1092
_journal_paper_doi               10.1107/S2056989023009209
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C4 H7 N2 +, C9 H5 O6 -'
_chemical_formula_moiety         'C4 H7 N2 +, C9 H5 O6 -'
_chemical_formula_sum            'C13 H12 N2 O6'
_chemical_formula_weight         292.25
_chemical_name_systematic
;
2-Methyl-1<i>H</i>-imidazol-3-ium 3,5-dicarboxybenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.481(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0655(18)
_cell_length_b                   3.7704(3)
_cell_length_c                   27.4258(19)
_cell_measurement_reflns_used    2955
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.46
_cell_volume                     2454.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
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SAINT (Bruker, 2016)
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_computing_molecular_graphics
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.088
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0457P)^2^+3.1540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                1969
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2031sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022933.cif.'
_cod_database_code               2022933
_cod_database_fobs_code          2022933
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.996