title: Supramolecular hydrogen-bonding patterns in the organic-inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)-4-amino-5-chloro-2,6-dimethylpyrimidine-water (1/2/2).
abstract: Zinc thiocyanate complexes have been found to be biologically active compounds. Zinc is also an essential element for the normal function of most organisms and is the main constituent in a number of metalloenzyme proteins. Pyrimidine and aminopyrimidine derivatives are biologically very important as they are components of nucleic acids. Thiocyanate ions can bridge metal ions by employing both their N and S atoms for coordination. They can play an important role in assembling different coordination structures and yield an interesting variety of one-, two- and three-dimensional polymeric metal-thiocyanate supramolecular frameworks. The structure of a new zinc thiocyanate-aminopyrimidine organic-inorganic compound, (C6H9ClN3)2[Zn(NCS)4]·2C6H8ClN3·2H2O, is reported. The asymmetric unit consist of half a tetrathiocyanatozinc(II) dianion, an uncoordinated 4-amino-5-chloro-2,6-dimethylpyrimidinium cation, a 4-amino-5-chloro-2,6-dimethylpyrimidine molecule and a water molecule. The Zn(II) atom adopts a distorted tetrahedral coordination geometry and is coordinated by four N atoms from the thiocyanate anions. The Zn(II) atom is located on a special position (twofold axis of symmetry). The pyrimidinium cation and the pyrimidine molecule are not coordinated to the Zn(II) atom, but are hydrogen bonded to the uncoordinated water molecules and the metal-coordinated thiocyanate ligands. The pyrimidine molecules and pyrimidinium cations also form base-pair-like structures with an R2(2)(8) ring motif via N-H...N hydrogen bonds. The crystal structure is further stabilized by intermolecular N-H...O, O-H...S, N-H...S and O-H...N hydrogen bonds, by intramolecular N-H...Cl and C-H...Cl hydrogen bonds, and also by π-π stacking interactions.
authors.affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, Tamilnadu, India.
authors.forename: Ammasai
authors.initials: A
authors.lastname: Karthikeyan
authors.affiliation: Department of Chemistry, Youngstown State University, 1 University Plaza, Youngstown, OH 44555, USA.
authors.forename: Matthias
authors.initials: M
authors.lastname: Zeller
authors.affiliation: School of Chemistry, Bharathidasan University, Tiruchirappalli 620 024, Tamilnadu, India.
authors.forename: Packianathan
authors.initials: P
authors.lastname: Thomas Muthiah
mesh_terms: D002412:Cations; D056831:Coordination Complexes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008024:Ligands; D015394:Molecular Structure; D011743:Pyrimidines / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry*
chemical_list: D002412:Cations; D056831:Coordination Complexes; D008024:Ligands; D011743:Pyrimidines; C000611192:bis(4-amino-5-chloro-2,6-dimethylpyrimidinium)tetrathiocyanatozinc(II)-4-amino-5-chloro-2,6-dimethylpyrimidine; D015032:Zinc; C030986:pyrimidine
keywords: crystal structure; hydrogen bonding; organic–inorganic hybrid compound; tetrahedral coordination; zinc complex; π–π stacking interactions