Second-sphere complexation of thorium(IV) by cucurbit[6]uril with included perrhenate counterions - Crystal structure and hirshfeld surface analysis

Abstract

The reaction of thorium(IV) nitrate with cucurbit[6]uril (CB6) in the presence of perrhenic acid in water gives the complex [Th(NO3)(H2O)8][(ReO4)(CB6)](ReO4)2·3H2O (1). Aquated cations are held at both CB6 portals by ion-dipole and hydrogen-bonding interactions, and one of the ReO4- anions is included in the CB6 cavity. The packing displays columns of alternate cations and encapsulated anions. Hirshfeld surfaces are used to visualize short contacts between the species present. Aquated thorium cations are held at both portals of cucurbit[6]uril (CB6) by ion-dipole and hydrogen-bonding interactions, one perrhenate anion being included in the macrocycle cavity. Hirshfeld surfaces are used to visualize short contacts between the species present.