DOI: 10.17188/1286453
title: Materials Data on MgH40C10Br2(N2O)10 by Materials Project

description: MgC6H24(N2O)6(CO(NH2)2)4(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, eight urea molecules, and two MgC6H24(N2O)6 clusters. In each MgC6H24(N2O)6 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one C atom.