Advertisement

Structural Chemistry

, Volume 27, Issue 6, pp 1605–1611 | Cite as

A method for topological analysis of rod packings

  • V. A. BlatovEmail author
Original Research

Abstract

A method for analysis of geometrical and topological properties of crystal structures, which contain one-periodic (chain-like) structural units, is proposed and implemented as a computer procedure into the program package ToposPro. The method is based on representation of the set of parallel chains as two kinds of two-periodic nets: rod net, which characterizes the way of linking the chains with each other, and rod packing net, which describes the method of spatial arrangement of the chains irrespective of their interconnections. The geometrical (Domains method) and topological criteria are formulated to construct rod nets and rod packing nets from the initial crystallographic data. It is shown that rod packing net formalizes earlier classifications of rod packings in crystals. Examples are presented, which demonstrate the applications of the method to one-periodic coordination polymers, metal–organic frameworks, and hydrogen-bonded molecular crystals.

Keywords

Rod packings Topological analysis ToposPro program package Coordination polymers Metal–organic frameworks Molecular crystals 

Notes

Acknowledgments

The investigation was performed thanks to Grant No. 16-13-10158 of the Russian Science Foundation. The author is grateful to Prof. Davide M. Proserpio for helpful discussions of the method.

References

  1. 1.
    Yaghi OM, O’Keeffe M, Ockwig NW, Chae HK, Eddaoudi M, Kim J (2003) Nature 423:705CrossRefGoogle Scholar
  2. 2.
    Ockwig NW, Delgado-Friedrichs O, O’Keeffe M, Yaghi OM (2005) Acc Chem Res 38:176CrossRefGoogle Scholar
  3. 3.
    O’Keeffe M, Eddaoudi M, Li H, Reineke T, Yaghi OM (2000) J Solid State Chem 152:3CrossRefGoogle Scholar
  4. 4.
    Batten SR (2001) Curr Opinion Solid State Mater Sci 5:107CrossRefGoogle Scholar
  5. 5.
    Champness NR (2006) Dalton Trans 877Google Scholar
  6. 6.
    Janiak C, Vieth JK (2010) New J Chem 34:2366CrossRefGoogle Scholar
  7. 7.
    O’Keeffe M (2009) Chem Soc Rev 38:1215CrossRefGoogle Scholar
  8. 8.
    Alexandrov EV, Blatov VA, Kochetkov AV, Proserpio DM (2011) CrystEngComm 13:3947CrossRefGoogle Scholar
  9. 9.
    Stock N, Biswas S (2012) Chem Rev 2:933CrossRefGoogle Scholar
  10. 10.
    Alexandrov EV, Virovets AV, Blatov VA, Peresypkina EV (2015) Chem Rev 115:12286CrossRefGoogle Scholar
  11. 11.
    O’Keeffe M, Peskov MA, Ramsden SJ, Yaghi OM (2008) Acc Chem Res 41:1782. http://rcsr.anu.edu.au/
  12. 12.
    Blatov VA, Shevchenko AP, Proserpio DM (2014) Cryst Growth Des 14:3576. http://topospro.com
  13. 13.
    O’Keeffe M, Andersson S (1977) Acta Cryst A33:914CrossRefGoogle Scholar
  14. 14.
    Andersson S (1983) Angew Chem 22:69CrossRefGoogle Scholar
  15. 15.
    Lidin S, Jacob M, Andersson S (1995) J Solid State Chem 114:36CrossRefGoogle Scholar
  16. 16.
    O’Keeffe M, Plévert J, Teshima Y, Watanabe Y, Ogama T (2001) Acta Cryst A57:110CrossRefGoogle Scholar
  17. 17.
    Leong WL, Vittal JJ (2011) Chem Rev 111:688CrossRefGoogle Scholar
  18. 18.
    Rosi NL, Kim J, Eddaoudi M, Chen B, O’Keeffe M, Yaghi OM (2005) J Am Chem Soc 127:1504CrossRefGoogle Scholar
  19. 19.
    O’Keeffe M, Yaghi OM (2012) Chem Rev 112:675CrossRefGoogle Scholar
  20. 20.
    Delgado-Friedrichs O, Foster MD, O’Keeffe M, Proserpio DM, Treacy MMJ, Yaghi OM (2005) J Solid State Chem 178:2533CrossRefGoogle Scholar
  21. 21.
    Zolotarev PN, Arshad MN, Asiri AM, Al-amshany ZM, Blatov VA (2014) Cryst Growth Des 14:1938CrossRefGoogle Scholar
  22. 22.
    Slater JC (1964) J Chem Phys 41:3199CrossRefGoogle Scholar
  23. 23.
    Groom CR, Bruno IJ, Lightfoot MP, Ward SC (2016) Acta Cryst B72:171Google Scholar
  24. 24.
    Belsky A, Hellenbrandt M, Karen VL, Luksch P (2002) Acta Cryst B58:364CrossRefGoogle Scholar
  25. 25.
    Alexandrov EV, Blatov VA, Proserpio DM (2012) Acta Cryst A68:484CrossRefGoogle Scholar
  26. 26.
    Batten SR, Hoskins BF, Moubaraki B, Murray KS, Robson R (1999) J Chem Soc Dalton Trans 2977Google Scholar
  27. 27.
    Wang J-J, Chang Z, Zhang A-S, Hu T-L, Bu X-H (2010) Inorg Chim Acta 363:1377CrossRefGoogle Scholar
  28. 28.
    Stierstorfer J, Klapotke TM, Hammerl A, Chapman RD (2008) Z Anorg Allg Chem 634:1051CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.Samara Center for Theoretical Materials Science (SCTMS)Samara National Research UniversitySamaraRussia

Personalised recommendations