Crystal structure and Hirshfeld surface analysis of an erbium(III) coordination polymer based on a 2,3,5,6-tetrabromobenzene-1,4-dicarboxylate ligand
- 1Division of Science and Mathematic, Faculty of Science and Technology, Rajamangala University of Technology Tawan-ok, Bangpra, Sriracha, Chonburi, 20110, Thailand
- 2Thammasat University Research Unit in Multifunctional Crystalline Materials, and Applications (TU-MCMA), Faculty of Science and Technology, Thammasat University, Khlong Luang, Pathum Thani, 12121, Thailand
Abstract
The title polymeric compound, poly[[triaqua(μ3-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato)hemi(μ2-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato)erbium(III)] trihydrate], {[Er(C8Br4O4)1.5(H2O)3]·3H2O}n or {[Er(Br4bdc)1.5(H2O)3]·3H2O}n (1), was hydrothermally synthesized and structurally characterized. The asymmetric unit contains one ErIII cation, one and a half Br4bdc2– dianions, three coordinated H2O molecules, and three uncoordinated solvent H2O molecules. The central ErIII cation is seven-coordinated within a distorted capped trigonal-prismatic geometry. The coordination sphere is defined by four carboxylate oxygen atoms from four Br4bdc2– ligands and three aqua oxygen atoms. The Br4bdc2– ligand occupies a general position, and acts as a μ3-bridge linking three symmetry-related ErIII cations. It coordinates via μ3-κO:κO′:κO′′ mode, using its carboxylate oxygen atoms to extend into a two-dimensional polymeric sheet parallel to the bc plane. Meanwhile, the remaining Br4bdc2− ligand is situated on a crystallographic inversion centre and adopts a μ2-κO:κO′ coordination mode linking the sheets into a three-dimensional network. The cohesion of the three-dimensional supramolecular framework is enhanced by classical O–H...O hydrogen bonds. The crystal packing is further consolidated by intermolecular Br...Br and Br...O halogen bonding interactions. The analysis of the Hirshfeld surface reveals that the primary contributions arise from Br...Br (23.5%) and O...H/H...O (20.8%) contacts. Additional contributions include Br...H/H...Br (13.2%), H...C/C...H (12.5%), Br...C/C...Br (8.4%), Br...O/O...Br (7.0%), and O...O (5.3%) interactions.>
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BibTeX
@article{jiajaroen2026crystal,
title = {{Crystal structure and Hirshfeld surface analysis of an erbium(III) coordination polymer based on a 2,3,5,6-tetrabromobenzene-1,4-dicarboxylate ligand}},
author = {Suwadee Jiajaroen and Kittipong Chainok},
journal = {Acta Crystallographica Section E: Crystallographic Communications},
year = {2026},
month = nov,
doi = {10.1107/s2056989026010698},
url = {https://doi.org/10.1107/s2056989026010698},
note = {CC BY},
}
RIS
TY - JOUR
TI - Crystal structure and Hirshfeld surface analysis of an erbium(III) coordination polymer based on a 2,3,5,6-tetrabromobenzene-1,4-dicarboxylate ligand
AU - Suwadee Jiajaroen
AU - Kittipong Chainok
PY - 2026
DA - 2026/11/06
JO - Acta Crystallographica Section E: Crystallographic Communications
DO - 10.1107/s2056989026010698
UR - https://doi.org/10.1107/s2056989026010698
AB - The title polymeric compound, poly[[triaqua(μ3-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato)hemi(μ2-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato)erbium(III)] trihydrate], {[Er(C8Br4O4)1.5(H2O)3]·3H2O}n or {[Er(Br4bdc)1.5(H2O)3]·3H2O}n (1), was hydrothermally synthesized and structurally characterized. The asymmetric unit contains one ErIII cation, one and a half Br4bdc2– dianions, three coordinated H2O molecules, and three uncoordinated solvent H2O molecules. The central ErIII cation is seven-coordinated within a distorted capped trigonal-prismatic geometry. The coordination sphere is defined by four carboxylate oxygen atoms from four Br4bdc2– ligands and three aqua oxygen atoms. The Br4bdc2– ligand occupies a general position, and acts as a μ3-bridge linking three symmetry-related ErIII cations. It coordinates via μ3-κO:κO′:κO′′ mode, using its carboxylate oxygen atoms to extend into a two-dimensional polymeric sheet parallel to the bc plane. Meanwhile, the remaining Br4bdc2− ligand is situated on a crystallographic inversion centre and adopts a μ2-κO:κO′ coordination mode linking the sheets into a three-dimensional network. The cohesion of the three-dimensional supramolecular framework is enhanced by classical O–H...O hydrogen bonds. The crystal packing is further consolidated by intermolecular Br...Br and Br...O halogen bonding interactions. The analysis of the Hirshfeld surface reveals that the primary contributions arise from Br...Br (23.5%) and O...H/H...O (20.8%) contacts. Additional contributions include Br...H/H...Br (13.2%), H...C/C...H (12.5%), Br...C/C...Br (8.4%), Br...O/O...Br (7.0%), and O...O (5.3%) interactions.>
SN - 2056-9890
ER -