Abstract
Abstract A combined synchrotron X‐ray and density functional theory (DFT) study on the structure of a Jäger‐type N2O2 chelate complex was carried out. The ethoxy‐substituted bis(3‐oxo‐enaminato)cobalt(II) complex (1) was an original sample from the laboratory of the late Professor Ernst‐G. Jäger (University of Jena, Germany). Single‐crystal X‐ray analysis revealed essentially flat molecules of 1, which are unsolvated and coordinatively unsaturated. The DFT calculations on the isolated molecule predict a planar structure for the non‐hydrogen atoms, which is a local minimum on the energy surface. The crystal packing is achieved through off‐set stacking (staircase arrangement), resulting in a herringbone pattern in the space group P212121. The structure of 1 is compared to known structures of related bis(3‐oxo‐enaminato)cobalt(II) complexes (2–4). Original bulk material of 1 was investigated by scanning electron microscopy (SEM), powder X‐ray diffraction (PXRD), melting point determination, and infrared (IR) spectroscopy.
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