Home Crystal structure of [diaqua-{1H-benzo[d]imidazol-3-ium-5,6-dicarboxylato-κ2O,O′}magnesium(II)] C18H14MgN4O10
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Crystal structure of [diaqua-{1H-benzo[d]imidazol-3-ium-5,6-dicarboxylato-κ2O,O′}magnesium(II)] C18H14MgN4O10

Published/Copyright: September 16, 2025

Abstract

C18H14MgN4O10, orthorhombic, Pbca (no. 61), a = 6.9266(14) Å, b = 15.444(3) Å, c = 17.371(4) Å, V = 1858.3(6) Å3, Z = 4, Rgt(F) = 0.0442, wR ref (F2) = 0.0980, T = 293 K.

CCDC no.: 2474101

The molecular structure is shown in the figure. Table 1 contains the crystallographic data and the list of the atoms including atomic coordinates and displacement parameters can be found in the cif-file attached to this article.

Table 1:

Data collection and handling.

Crystal: Clear colourless block
Size: 0.34 × 0.30 × 0.28 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 0.17 mm−1
Diffractometer, scan mode: Excalibur, ω scans
θmax, completeness: 27.5°, 100 %
N(hkl)measured, N(hkl)unique, Rint: 17560, 2120, 0.074
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 1796
N(param)refined: 160
Programs: Oxford, 1 Olex2, 2 SHELX 3

1 Source of materials

A mixture of 10 mL H2O, 0.3 mmol (252 mg) magnesium carbonate and 0.2 mmol (412 mg) 1H-benzo[d]imidazole-5,6-dicarboxylic acid (H2BIDA) was sealed in a 23 mL Teflon lined stainless steel container, and then it was heated at 403 K for 72 h. Finally, colorless block crystals were obtained with a yield of about 70 % (calculated based on BIDA ligand) through filtering.

2 Experimental details

The data were collected and processed using CrysAlisPRO. 1 The structure was solved by Direct Methods using Olex2 software 2 and refined with the SHELXL. 3 The hydrogen atom positions were fixed geometrically at the calculated distances and allowed to ride on the parent atoms. The Uiso of the H-atoms were set to 1.5 times Ueq of the parent atoms with C–H = 0.93 Å (aromatic).

3 Comment

The design and preparation of magnesium-based complexes has attracted attention due to their potential applications in fields such as luminescence, gas storage and catalysis due to the metal’s low density and strong Lewis acidity. 4 , 5 , 6 , 7 , 8 , 9 The title Mg(II) complex crystallizes in the orthorhombic system, and the asymmetric unit contains one Mg(II) ion, one HBIDA mono anion, one coordinated water molecule. The magnesium(II) ion is located at the centre of a slightly distorted octahedral geometry, with the equator of the octahedron consisting of four carboxylic acid oxygen atoms(O1, O3, O1A, O3A, A = −x, 1−y, 1−z) derived from two BIDA ligands, and the axial direction of the equatorial octahedron made up of two coordinated water molecules. The Mg(II)–O bond distances are 2.0577(13), 2.0769(14) and 2.0922(15) Å, which are within the normal range. 5 , 7 The asymmetric unit undergoes a centrosymmetric inversion to form a complete complex Mg(II) (H2BIDA)2(H2O)2. Notably, both nitrogen atoms on the benzimidazole are protonated, resulting in an ylidic ligand. The title complex further forms a three-dimensional supramolecular structure via the O–H⋯O hydrogen bonds between carboxyl oxygen and coordinated water and N–H⋯O hydrogen bonds between carboxyl oxygen and nitrogen atoms on the benzimidazole.


Corresponding author: Shi Xie, Shenyang Institute of Science and Technology, No. 30 Quanyun Second West Road, Hunnan District, Shenyang, Liaoning Province, 110167, China, E-mail:

References

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Received: 2025-07-19
Accepted: 2025-09-02
Published Online: 2025-09-16
Published in Print: 2025-12-17

© 2025 the author(s), published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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