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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

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Volume 219, Issue 2 (Feb 2004)


Crystal and electronic structure of aqua(N-salicylidene-methylester-l-glutamato)Cu(II) monohydrate

Vratislav Langer / Dalma Gyepesová / Eva Scholtzová / Pavel Mach / Mária Kohútová / Aladár Valent / L'ubomír Smrčok
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.


The absolute structure of the title compound, CuNC13H17O7, has been determined. The crystal structure consists of the molecular units Cu(N-sal-5-met-L-glu)(H2O) connected by a three-dimensional network of hydrogen bonds. The coordination polyhedron in the complex is approximately square-pyramidal with a pentacoordinated Cu(II) atom. The base of the pyramid is formed by nitrogen and oxygen atoms belonging to the molecule, while the apex of the pyramid contains a weakly bonded oxygen atom of the carboxylic group of another molecule. The B3LYP/SVP method and basis set in Gaussian98 was used for quantum chemical calculation of the nature of Cu–X (X = O, N) bonds. While the calculated dissociation energy of the weakly bonded crystalline water is only 17.2 kJ/mol, the bonding energy of the water molecule coordinating to the Cu atom is 62.3 kJ/mol.

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Published Online: 2009-09-25

Published in Print: 2004-02-01

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.

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© 2004 Oldenbourg Wissenschaftsverlag GmbH. Copyright Clearance Center

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