Sc2S@C2(7892)-C70: a metallic sulfide cluster inside a non-IPR C70 cageElectronic supplementary information (ESI) available: HPLC chromatograms and computational results (relative energies and plots of the structures for all the isomers computed in this work, schematic representation showing the relationship between C2(7892)-C70 and Cs(10 528)-C72 cages, and xyz coordinates for the lowest-energy computed isomers). See DOI: 10.1039/c2sc21101g

A new cage isomer of C 70 , Sc 2 S@ C 2 (7892)-C 70 , has been isolated and characterized by mass spectrometry, UV-Vis-NIR absorption spectroscopy, cyclic voltammetry and DFT calculations. The combined experimental and computational studies lead to the unambiguous assignment of the cage symmetry to C 2 (7892)-C 70 . The comparison between Sc 2 S@ C 2 (7892)-C 70 and related endohedral structures has been discussed. A close structural resemblance between Sc 2 S@ C 2 (7892)-C 70 and Sc 2 S@ C s (10 528)-C 72 suggests that the conversion of these two molecules may be the result of a simple insertion of C 2 and the structural difference between Sc 2 S@ C 2 (7892)-C 70 and Sc 3 N@ C 2v (7854)-C 70 shows that the nature and geometry of the encaged cluster plays an important role on the selection of the non-IPR cage. A new cage isomer of C 70 , Sc 2 S@ C 2 (7892)-C 70 , has been isolated and characterized. A close structural resemblance between Sc 2 S@ C 2 (7892)-C 70 and Sc 2 S@ C s (10 528)-C 72 suggests that the conversion of these two molecules may be the result of a simple insertion of C 2 .