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Abstract This paper describes structural elucidation of a layered conductive metal‐organic framework (MOF) material Cu 3 (C 6 O 6 ) 2 by microcrystal electron diffraction with sub‐angstrom precision. This insight enables the first identification of an unusual π‐stacking interaction in a layered MOF material characterized by an extremely short (2.73 Å) close packing of the ligand arising from pancake bonding and ordered water clusters within pores. Band structure analysis suggests semiconductive properties of the MOF, which are likely related to the localized nature of pancake bonds and the formation of a singlet dimer of the ligand. The spin of Cu II within the Kagomé arrangement dominates the paramagnetism of the MOF, leading to strong geometrical magnetic frustration.
Meng et al. (2021) studied this question.