Structure Analysis of Alkaline Earth Endohedral Fullerenes M@C74⋅Co(OEP)⋅2C6H6 (M = Sr, Ba)

Structure analysis of alkaline earth endohedral fullerenes M@C74 (M = Sr, Ba) has been performed by means of XANES and micro crystal synchrotron diffraction. The experimental results from XANES and simulations based on different exo‐ and endohedral model structures from ab‐initio calculations confirm the endohedral character of these compounds. The crystal structures of M@C74⋅Co(OEP)⋅2C6H6 (M = Sr, Ba) consist of (M@C74)[Co(OEP)]2(M@C74) units arranged in a distorted primitive hexagonal packing. The molecular structure is ordered and exhibits a high level of localization of the endohedral metal atom.