Abstract
A new approach is proposed to study and describe molecular packings in crystals with the use of atom-atom potentials. The approach is applied to the problem of revealing stable intermolecular contacts and molecular agglomerates for two crystal structures previously investigated by single crystal X-ray diffraction.
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References
A. I. Kitaigorodskii. Molecular crystals. Nauka, Moscow, 1971.
P. M. Zorkii and O. N. Zorkaya. J. Struct. Chem., 1998, 39(1), 103–124.
R. Desiraju. J. Am. Chem. Soc., 2013, 135(27), 9952.
A. Gavezzotti. CrystEngComm, 2013, 20, 4017.
O. V. Shishkin, V. V. Dyakonenko, A. V. Maleev, D. Schollmeyer, and M. O. Vysotsky. CrystEngComm, 2011, 13,800.
O. V. Shishkin, V. V. Dyakonenko, and A. V. Maleev. CrystEngComm, 2012, 14, 1795.
O. V. Shishkin, R. I. Zubatyuk, A. V. Maleev, and R. Boese. Struct. Chem., 2014, 25(5), 1547.
L. A. Gribov. J. Struct. Chem., 2005, 46(2), 303–305.
A. V. Maleev, B. B. Sedov, I. K. Zhitkov, and V. G. Rau. J. Struct. Chem., 2007, 48(1), 150–154.
D. E. Williams and D. J. Houpt. Acta Crystallogr., 1986, B42,286.
V. M. Demyanovich, I. N. Shishkina, K. A. Potekhin, A. E. Lysov, and N. S. Zefirov. Dokl. Chem., 2003, 391(1-3), 191–194.
Cambridge Structural Database. Version 5.38. University of Cambridge, UK.
V. M. Dem'anovich, I. N. Shishkina, Ya. A. Gritsyuk, K. A. Potekhin, A. V. Chesnova, and L. D. Ashkinadze. Russ. J. Org. Chem., 2005, 41, 556–559.
G. R. Desiraju and T. Steiner. The Weak Hydrogen Bond in Structural Chemistry and Biology. Oxford: Oxford University Press, 1999.
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Original Russian Text © 2018 A. V. Maleev, A. A. Gevorgyan, K. A. Potekhin.
Translated from Zhurnal Strukturnoi Khimii, Vol. 59, No. 2, pp. 467–475, March–April, 2018.
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Maleev, A.V., Gevorgyan, A.A. & Potekhin, K.A. New Approach to the Analysis of Molecular Packings in Crystals with the Use of Atom-Atom Potentials. J Struct Chem 59, 455–462 (2018). https://doi.org/10.1134/S0022476618020294
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DOI: https://doi.org/10.1134/S0022476618020294