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On the Solvent-free Structure of a Jäger-type Cobalt(II) N2O2-Chelate

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Seidel,  Rüdiger W.
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Goddard,  Richard
Service Department Lehmann (EMR), Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Breidung,  Jürgen
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Seidel, R. W., Goddard, R., Breidung, J., & Jäger, E.-G. (2014). On the Solvent-free Structure of a Jäger-type Cobalt(II) N2O2-Chelate. Zeitschrift für anorganische und allgemeine Chemie, 640(10), 1946-1952. doi:10.1002/zaac.201400237.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-BF64-3
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.