Synthesis and structure of tris-(2-methyl-1<i>H</i>-imidazol-3-ium) 5-carb-oxy-benzene-1,3-di-carboxyl-ate 3,5-di-carb-oxy-benzoate.
Asprilla-Herrera, Lina Maria; Techert, Simone; Velazquez-Garcia, Jose de Jesus; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 303–309; doi:10.1107/S2056989025002063

data_2023424
_publ_section_title
;
 Synthesis and structure of tris-(2-methyl-1<i>H</i>-imidazol-3-ium)
 5-carb-oxy-benzene-1,3-di-carboxyl-ate 3,5-di-carb-oxy-benzoate.
;
_journal_coeditor_code           JQ2038
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              303
_journal_page_last               309
_journal_paper_doi               10.1107/S2056989025002063
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '3C4 H7 N2 +, C9 H4 O6 2-, C9 H5 O6 -'
_chemical_formula_moiety         '3(C4 H7 N2 +), C9 H4 O6 2-, C9 H5 O6 -'
_chemical_formula_sum            'C30 H30 N6 O12'
_chemical_formula_weight         666.60
_chemical_name_systematic
;
Tris(2-methyl-1<i>H</i>-imidazol-3-ium) 5-carboxybenzene-1,3-dicarboxylate
3,5-dicarboxybenzoate
;
_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'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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;
SAINT (Bruker, 2016)
;
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APEX2 (Bruker, 2016)
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SAINT (Bruker, 2016)
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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)
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
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;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
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_diffrn_ambient_temperature      100
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_theta_full        25.242
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_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_number         'not measured'
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear light colourless'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+1.5554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                5287
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 2023424.cif.'
_cod_database_code               2023424
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.994