Materials Data on PdC9N3Cl5 by Materials Project

Abstract

PdC6(NCl2)2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2-chloro-1-methylaziridine molecules and four PdC6(NCl2)2 clusters. In each PdC6(NCl2)2 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.42 Å) Pd–Cl bond lengths. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.29 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one Cl1- atom. The C–Cl bond length is 1.63 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Pd2+ and one C+1.33+ atom.