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Data From: Expansion Of Aromaticity Magnetic Criteria On Multi-Layer Structures. Magnetic Response And Spherical Aromaticity Of Matryoshka-Like [Sn@Cu12@Sn20]12- Cluster, Alexander I. Boldyrev, Maksim Kulichenko

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Structural characterization of the discrete [Sn@Cu12@Sn20]12− cluster exposed a fascinating architecture composed of three concentric structural layers in which an endohedral Sn atom is enclosed in a Cu12 icosahedron, which in turn is embedded in an Sn20 dodecahedron. Herein, the possibility of sustaining aromatic behavior for this prototypical multilayered species was evaluated, in order to extend this concept to more complex clusters on the basis of magnetic response and bonding analysis by the AdNDP approach. This revealed characteristic features of spherical aromatics, given by the ability to sustain the shielding cone property, similar to archetypal aromatics.