Crystal and molecular structure of bis(2-amino-5-methyl-1,3,4-thiadiazole-N3)dibromomercury(II). A spectroscopic study and INDO calculations

Abstract

The crystal structure of the compound Hg(amtz)₂Br₂(amtz= 2-amino-5-methyl-1,3,4-thiadiazole) was determined by X-ray crystallography. The compound crystallizes in the triclinic space group P with cell dimensions a= 9.133(2), b= 11.002(2), c= 8.404(2)Å, α= 102.65(2), β= 116.80(2), γ= 93.87(2)°, and Z= 2. The structure was solved by the heavy-atom method and refined by least-squares calculations. The structure consists of monomeric discrete molecules, in which the Hg atom is co-ordinated in a distorted tetrahedral geometry by two bromine ions and by two nitrogens of the 2-amino-5-methyl-1,3,4-thiadiazole ligands. Infrared bands are assigned, the ¹H, ¹³C, and ¹⁹⁹Hg n.m.r. spectra of the complex have been recorded, and INDO calculations are discussed.