Materials Data on Cd5H18C8N20(Cl2O)2 by Materials Project

Abstract

Cd5C8N20H18(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to three N+2.60-, two equivalent O2-, and one Cl1- atom. There are two shorter (2.35 Å) and one longer (2.87 Å) Cd–N bond lengths. There are one shorter (2.32 Å) and one longer (2.35 Å) Cd–O bond lengths. The Cd–Cl bond length is 2.64 Å. In the second Cd2+ site, Cd2+ is bonded to four N+2.60- and two equivalent Cl1- atoms to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 90°. There are two shorter (2.39 Å) and two longer (2.40 Å) Cd–N bond lengths. Both Cd–Cl bond lengths are 2.73 Å. In the third Cd2+ site, Cd2+ is bonded to three N+2.60-, one O2-, and two Cl1- atoms to form corner-sharing CdN3Cl2O octahedra. The corner-sharing octahedral tilt angles are 90°. There are two shorter (2.32 Å) and one longer (2.53 Å) Cd–N bond lengths. The Cd–O bond length is 2.33 Å. There are one shorter (2.64 Å) and one longer (2.75 Å) Cd–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.32–1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the third N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the seventh N+2.60- site, N+2.60- is bonded in a 1-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the eighth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. In the ninth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the tenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms.