Materials Data on H6CIN3(OF)2 by Materials Project

CN3H6I(OF)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and four I(OF)2 clusters. In two of the I(OF)2 clusters, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.79 Å. I1- is bonded in a distorted see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In two of the I(OF)2 clusters, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.79 Å. I1- is bonded in a distorted see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I1- atom.