Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound.

The novel π-coordination compound [CuI(m-dmphast)NO3], where m-dmphast = 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole, is characterized using single-crystal X-ray diffraction and crystallizes in a noncentrosymmetric space group. Additionally, for the first time in this group of materials, the streaks of X-ray diffuse scattering in the reciprocal space sections were observed and described. This gave the possibility for a deeper insight into the local structure of the title compound. The conjecture about the origin of diffuse scattering was derived from average structure solution. It was then confirmed using the local structure modelling. The extended [Cu(m-dmphast)NO3]∞ chains, connected by weak interactions, produce layers which can exist in two enantiomeric forms, one of which predominates.