DOI: 10.1039/A800855H
(Paper)
Reference Section for: Chem. Commun., 1998, 931-932
Routine determination of molecular crystal structures from powder diffraction data
(Note: The full text of this document is currently only available in the PDF Version )
William I. F. David, Kenneth Shankland, Kenneth Shankland and Norman Shankland
Abstract
The state of the art in determining molecular crystal structures from powder diffraction data using a global optimisation method is illustrated with a fast, automated simulated annealing approach to solving the previously unknown crystal structures of capsaicin, thiothixene and promazine hydrochloride.
References
- D. M. Poojary and A. Clearfield, Acc. Chem. Res., 1997, 30, 414 CrossRef CAS.
- A. N. Fitch, Nucl. Instrum. Methods Phys. Res. B, 1995, 97, 63 CrossRef CAS.
- K. Shankland, W. I. F. David and T. Csoka, Z. Kristallogr., 1997, 212, 550 CAS.
- G. S. Pawley, J. Appl. Crystallogr., 1981, 14, 357 CrossRef CAS.
- J. Foley, A. Van Dam, S. Feiner and J. Hughes, Computer Graphics, Principles and Practice, Addison Wesley, Reading, MA, 2nd edn., 1993, ch. 21 Search PubMed.
- International Tables for X-ray Crystallography Vol. A (Space Group Symmetry), ed. T. Hahn, Kluwer Academic Publishers, Dordrecht, 1989 Search PubMed.
- H. M. Rietveld, J. Appl. Crystallogr., 1969, 2, 65 CrossRef CAS.
- K. D. M. Harris and M. Tremayne, Chem. Mater., 1996, 8, 2554 CrossRef CAS.
- Y. G. Andreev, P. Lightfoot and P. G. Bruce, J. Appl. Crystallogr., 1997, 30, 294 CrossRef CAS.
- B. M. Kariuki, H. Serrano-Gonzalez, R. L. Johnson and K. D. M. Harris, Chem. Phys. Lett., 1997, 280, 189 CrossRef CAS.
- F. H. Allen and O. Kennard, Chem. Des. Automat. News, 1993, 8, 1 Search PubMed.