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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

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

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Volume 232, Issue 4


Supramolecular association in (μ2-pyrazine)-tetrakis(N,N-bis(2-hydroxyethyl)dithiocarbamato)dizinc(II) and its di-dioxane solvate

Mukesh M. Jotani
  • Corresponding author
  • Department of Physics, Bhavan’s Sheth R. A. College of Science, Ahmedabad, Gujarat 380001, India
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/ Pavel Poplaukhin / Hadi D. Arman
  • Department of Chemistry, The University of Texas at San Antonio, One UTSA Circle, San Antonio, TX 78249-0698, USA
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/ Edward R.T. Tiekink
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  • Centre for Crystalline Materials, Faculty of Science and Technology, Sunway University, 47500 Bandar Sunway, Selangor Darul Ehsan, Malaysia
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Published Online: 2017-01-07 | DOI: https://doi.org/10.1515/zkri-2016-2014


The crystal and molecular structures of {Zn[S2CN(CH2CH2OH)2]2}2(pyrazine), (1), and its di-dioxane solvate, (2), are described. In each of these, the centrosymmetric, binuclear molecule features a five-coordinated, highly distorted square-pyramidal geometry based on a NS4 donor set. The three-dimensional architectures in 1 and 2 are sustained by extensive networks of distinctive hydroxyl-O–H···O(hydroxyl) hydrogen bonding. The topology of the lattices are very different with that of 2 having a more regular appearance. The dioxane molecules reside in channels defined by the host molecules in 2 but, do not make many significant interactions with the host. The fact that 1 exhibits a significantly greater packing efficiency and a higher density suggests 1 is more stable than 2. The retention of dioxane in crystals of 2 probably reflects its intimate involvement in nucleation and high boiling point, meaning it is retained during crystallisation. Hirshfeld surface analyses were conducted and confirm the importance of the hydroxyl-O–H···O(hydroxyl) hydrogen bonding but, also reveal the presence of other interactions, most notably C–H···π(chelate) interactions.

This article offers supplementary material which is provided at the end of the article.

Keywords: crystal structure analysis; Hirshfeld surface; hydrogen bonding; X-ray diffraction; zinc dithiocarbamate


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About the article

Received: 2016-10-12

Accepted: 2016-11-17

Published Online: 2017-01-07

Published in Print: 2017-04-01

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 232, Issue 4, Pages 287–298, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2016-2014.

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