This article describes new developments in the CrystalCMP software. In particular, an automatic procedure for comparison of molecular packing is presented. The key components are an automated procedure for fragment selection and the replacement of the angle calculation by root-mean-square deviation of atomic positions. The procedure was tested on a large data set taken from the Cambridge Structural Database (CSD) and the results of all the comparisons were saved as an HTML page, which is freely available on the web. The analysis of the results allowed estimation of the threshold for identification of identical packing and allowed duplicates and entries with potentially incorrect space groups to be found in the CSD.

Institute of Physics of the Czech Academy of Sciences Na Slovance 2 Prague 18221 Czech Republic

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Blatov, V. A., Shevchenko, A. P. & Proserpio, D. M. (2014). Cryst. Growth Des. 14, 3576–3586.

Chisholm, J. A. & Motherwell, S. (2005). J. Appl. Cryst. 38, 228–231.

De, S., Bartók, A. P., Csányi, G. & Ceriotti, M. (2016). Phys. Chem. Chem. Phys. 18, 13754–13769. PubMed

Dzyabchenko, A. V. (1994). Acta Cryst. B50, 414–425.

Flor, G. de la, Orobengoa, D., Tasci, E., Perez-Mato, J. M. & Aroyo, M. I. (2016). J. Appl. Cryst. 49, 653–664.

Gelbrich, T. & Hursthouse, M. B. (2005). CrystEngComm, 7, 324.

Gelbrich, T., Threlfall, T. L. & Hursthouse, M. B. (2012). CrystEngComm, 14, 5454.

Gelder, R. de, Wehrens, R. & Hageman, J. A. (2001). J. Comput. Chem. 22, 273–289.

Groom, C. R., Bruno, I. J., Lightfoot, M. P. & Ward, S. C. (2016). Acta Cryst. B72, 171–179. PubMed PMC

Hundt, R., Schön, J. C. & Jansen, M. (2006). J. Appl. Cryst. 39, 6–16. PubMed PMC

Karfunkel, H. R., Rohde, B., Leusen, F. J. J., Gdanitz, R. J. & Rihs, G. (1993). J. Comput. Chem. 14, 1125–1135.

Le Cointe, M., Lemée-Cailleau, M. H., Cailleau, H., Toudic, B., Toupet, L., Heger, G., Moussa, F., Schweiss, P., Kraft, K. H. & Karl, N. (1995). Phys. Rev. B, 51, 3374–3386. PubMed

Lima-de-Faria, J., Hellner, E., Liebau, F., Makovicky, E. & Parthé, E. (1990). Acta Cryst. A46, 1–11.

Marsh, R. E. (2004). Acta Cryst. B60, 252–253. PubMed

O’Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T. & Hutchison, G. R. (2011). J. Cheminformatics, 3, 33. PubMed PMC

Rohlíček, J., Skořepová, E., Babor, M. & Čejka, J. (2016). J. Appl. Cryst. 49, 2172–2183.

Romesburg, H. C. (2004). Cluster Analysis for Researchers. Morrisville: Lulu Press.

Valle, M. & Oganov, A. R. (2010). Acta Cryst. A66, 507–517. PubMed

Van Eijck, B. P. & Kroon, J. (1997). J. Comput. Chem. 18, 1036–1042.

Willighagen, E. L., Wehrens, R., Verwer, P., de Gelder, R. & Buydens, L. M. C. (2005). Acta Cryst. B61, 29–36. PubMed

Wolf, H., Leusser, D., Jørgensen, M. R. V., Herbst-Irmer, R., Chen, Y. S., Scheidt, E. W., Scherer, W., Iversen, B. B. & Stalke, D. (2014). Chem. Eur. J. 20, 7048–7053. PubMed

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