title: A dense hydrogen-bonding network and an unusually large packing index in triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate.
abstract: The title mononuclear complex, [Nd(C5H3N2O3)3(H2O)3]·3H2O, consists of an Nd(III) cation, three 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ligands and three aqua ligands forming the neutral complex molecule, and three solvent water molecules. The pyrimidinecarboxylate ligands act in a chelating manner, via carboxylate and keto O atoms. The NdO9 coordination polyhedron is in the form of a distorted monocapped square antiprism. The availability of numerous hydrogen-bonding donors and acceptors results in a very dense hydrogen-bonding network, the immediate effect of which is an unusually large packing index.
authors.affiliation: Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Casilla 233, Santiago, Chile.
authors.forename: Ana María
authors.initials: AM
authors.lastname: Atria
authors.forename: Maria Teresa
authors.initials: MT
authors.lastname: Garland
authors.forename: Ricardo
authors.initials: R
authors.lastname: Baggio
mesh_terms: D002412:Cations / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008024:Ligands; D015394:Molecular Structure; D009354:Neodymium / Q000737:chemistry*
chemical_list: D002412:Cations; D056831:Coordination Complexes; D008024:Ligands; C586908:triaquatris(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylato)neodymium(III) trihydrate; D009354:Neodymium
keywords: complex hydrogen-bonding network; crystal structure; densely packed structure; mononuclear neodymium complex