Crystal structure and Hirshfeld surface analysis of an erbium(III) coordination polymer based on a 2,3,5,6-tetrabromobenzene-1,4-dicarboxylate ligand
Year: 2026
Type: article
Abstract: The title polymeric compound, poly[[triaqua(μ 3 -2,3,5,6-tetrabromobenzene-1,4-dicarboxylato)hemi(μ 2 -2,3,5,6-tetrabromobenzene-1,4-dicarboxylato)erbium(III)] trihydrate], {[Er(C 8 Br 4 O 4 ) 1.5 (H 2 O) 3 ]·3H 2 O} n or {[Er(Br 4 bdc) 1.5 (H 2 O) 3 ]·3H 2 O} n ( 1 ), was hydrothermally synthesized and structurally characterized. The asymmetric unit contains one Er III cation, one and a half Br 4 bdc 2– dianions, three coordinated H 2 O molecules, and three uncoordinated solvent H 2 O molecules. The central Er III cation is seven-coordinated within a distorted capped trigonal-prismatic geometry. The coordination sphere is defined by four carboxylate oxygen atoms from four Br 4 bdc 2– ligands and three aqua oxygen atoms. The Br 4 bdc 2– ligand occupies a general position, and acts as a μ 3 -bridge linking three symmetry-related Er III cations. It coordinates via μ 3 -κ O :κ O′ :κ O′′ mode, using its carboxylate oxygen atoms to extend into a two-dimensional polymeric sheet parallel to the bc plane. Meanwhile, the remaining Br 4 bdc 2− ligand is situated on a crystallographic inversion centre and adopts a μ 2 -κ O :κ O′ 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.>
Authors: Suwadee Jiajaroen, Kittipong Chainok
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
OpenAlex ID: W7223038537