Fe2C6(SO5)3(C2H)6 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hexamethylbenzene molecules and four Fe2C6(SO5)3 clusters. In each Fe2C6(SO5)3 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. All Fe(1)-O(1) bond lengths are 1.98 Å. All Fe(1)-O(2) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(5) atoms. All Fe(2)-O(2) bond lengths are 2.14 Å. All Fe(2)-O(3) bond lengths are 2.09 Å. All Fe(2)-O(5) bond lengths are 2.26 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one O(2) atom. The C(2)-O(2) bond length is 1.35 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one O(1) atom. The C(1)-O(1) bond length is 1.36 Å. S(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(3), and two equivalent O(5) atoms. The S(1)-O(4) bond length is 1.45 Å. There is one shorter (1.29 Å) and one longer (1.70 Å) S(1)-O(3) bond length. There is one shorter (1.32 Å) and one longer (1.58 Å) S(1)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent S(1), and one O(5) atom. The O(3)-O(5) bond length is 1.01 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Fe(2), two equivalent S(1), and one O(3) atom. Linkers: 8 [O]c1cc2c3cc([O])c([O])cc3c3cc([O])c([O])cc3c2cc1[O] ,2 O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1 ,1 O=S1OO1.O=S1OO1.O=S1OO1.[O]S1([S]2([O])(S3([O])OO3)OO2)OO1. Metal clusters: 6 [C]1=[C]O[Fe]23(O1)(O[C]=[C]O2)O[C]=[C]O3.[O]O[Fe](O[O])O[O] ,1 O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1.[C]1=[C]O[Fe]23(O1)(O[C]=[C]O2)O[C]=[C]O3.[C]1=[C]O[Fe]23(O1)(O[C]=[C]O2)O[C]=[C]O3.[Fe].[Fe].[O]S1(S2([O])OO2)OO1. The MOF has largest included sphere 4.03 A, density 1.58 g/cm3, surface area 2730.48 m2/g, accessible volume 0.29 cm3/g