Materials Data on Cd3H36C10N5Cl11 by Materials Project
Cd3C4N2H16Cl11((CH3)2NH2)2CNHCH3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four aziridinium molecules, eight dimethylazanium molecules, and four Cd3C4N2H16Cl11 clusters. In each Cd3C4N2H16Cl11 cluster, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.78 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form face-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.81 Å. There are two inequivalent C+1.60- sites. In the first C+1.60- site, C+1.60- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+1.60- site, C+1.60- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C+1.60- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.12 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60- atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Cd2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom.