Single-Crystal Structure of a Toluene Sorption Complex of Fully Dehydrated, Fully Mn2+-Exchanged Zeolite Y (FAU), |Mn37.5(C7H8)17|[Si117Al75O384]-FAU

Abstract

A single crystal of zeolite Y, 0.30 mm in diameter, fully exchanged with Mn2+ and fully dehydrated, was treated with zeolitically dry toluene at 298(1) K and a pressure of 1.3 × 10–4 Pa and evacuated for 2 h. The crystal structure, |Mn37.5(C7H8)17|[Si117Al75O384]-FAU (a = 24.5923(1) Å), was determined by synchrotron X-ray diffraction techniques in the space group Fd3̅m at 100(1) K and was refined to the final error indices R1 = 0.083 and wR2= 0.230. Mn2+ ions occupy sites I, I′, II′, and II with occupancies at 14, 4, 2.5, and 17, respectively. The 17 Mn2+ ions per unit cell at site II each coordinates to three framework oxygen atoms at 2.213(6) Å and extends into the supercage by 0.63 Å from their plane. Each of these Mn2+ ions also interacts facially with a toluene molecule (Mn2+–toluene center = 2.62 Å). The methyl group is somewhat off the plane of the ring, indicative of a net repulsive interaction with the zeolite framework.