Structural and spectroscopic studies of bis(2-amino-6-methylpyrimidinium-4-(1H)-one) aquapentachloridoindate(III) monohydrate.

Physico-chemical properties of a new organic indate(III) (C 5 H 8 N 3 O) 2 [InCl 5 (H 2 O)].H 2 O are discussed on the basis of its X-ray crystal structure investigation. The asymmetric unit includes two independent 2-amino-6-methylpyrimidinium-4-(1 H )-one cations, one aquapentachloridoindate dianion, and one crystallization water molecule. The In III ion is in a slightly distorted octahedral coordination geometry. In the crystal structure, the dimeric species formed by two metal complexes and two water molecules are connected to the 2-amino-6-methylpyrimidin-4-1 H )-one cations through N–H⋯Cl hydrogen bonds to build 2D sheets parallel to the (b, a + c) plane. The 13 C and 15 N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed attributions of NMR signals and of the IR bands. [ABSTRACT FROM AUTHOR]