Poly[[aqua(μ5-1H-benzimidazole-5,6-dicarboxylato)(μ4-1H-benzimidazole-5,6-dicarboxylato)dibarium] 4.5-hydrate

Heng-Qiang Zhang,Xiu-Jun Zheng,Chun-Xiang Zhao,Seik Weng Ng

doi:10.1107/s160053681101590x

Abstract

The polymeric title compound, {[Ba2(C9H4N2O4)2(H2O)]·4.5H2O}n, adopts a layer structure parallel to (001) in which adjacent BaII atoms are connected by two benzimidazole-5,6-dicarboxylate dianions, one functioning in a μ4-bridging mode and the other in a μ5-bridging mode. The Ba atom having water in its coordination environment as well as the Ba atom without water exist in a nine-coordinate polyhedron of O atoms; the geometry is difficult to derive. Lattice water molecules occupy the space between layers and interact with the layers through O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds. ne of the five lattice water molecules is equally disordered around an inversion centre and shows half-occupancy.

Highlights

The polymeric title compound, {[Ba2(C9H4N2O4)2(H2O)]4.5H2O}n, adopts a layer structure parallel to (001) in which adjacent BaII atoms are connected by two benzimidazole-5,6dicarboxylate dianions, one functioning in a 4-bridging mode and the other in a 5-bridging mode
Lattice water molecules occupy the space between layers and interact with the layers through O—H O, O—H N and N—H O
Hydrogen bonds. ne of the five lattice water molecules is disordered around an inversion centre and shows halfoccupancy

Summary

Structure Reports

Key indicators: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.005 Å; disorder in solvent or counterion; R factor = 0.028; wR factor = 0.074; data-toparameter ratio = 15.3. The polymeric title compound, {[Ba2(C9H4N2O4)2(H2O)]4.5H2O}n, adopts a layer structure parallel to (001) in which adjacent BaII atoms are connected by two benzimidazole-5,6dicarboxylate dianions, one functioning in a 4-bridging mode and the other in a 5-bridging mode. The Ba atom having water in its coordination environment as well as the Ba atom without water exist in a nine-coordinate polyhedron of O atoms; the geometry is difficult to derive. Lattice water molecules occupy the space between layers and interact with the layers through O—H O, O—H N and N—H O hydrogen bonds. Ne of the five lattice water molecules is disordered around an inversion centre and shows halfoccupancy Lattice water molecules occupy the space between layers and interact with the layers through O—H O, O—H N and N—H O hydrogen bonds. ne of the five lattice water molecules is disordered around an inversion centre and shows halfoccupancy

Related literature

Graphite monochromator