Fig. 2. (a) Stoichiometric/non-stoichiometric N2 adsorption isotherms of [M3(vtz)6] measured at 77 K. (b) PES of a N2 molecule inserting into the pocket calculated using DFT based on rigid structures. D is the distance between the pocket entrance and the molecular centroid of N2. The insets are the three typical host–N2 structures for Mn. (c) Top and (d) side views of host–guest configurations of four kinds of pocket in the single-crystal structure of Cd·2N2. Thermal ellipsoids are drawn at 50% probability. The N2 molecule at Site-IIIa exhibits symmetry-induced 3-fold disorder.
