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Structure Determination by Powder Diffraction Data

The following sources are recommended by a professor whose research specialty is powder diffraction.


Six Superlative Sources

· David, W.I.F., K. Shankland, L.B. McCusker, and Ch. Baerlocher. Structure Determination from Powder Diffraction Data (Oxford, 2002).

· Le Bail, A. Structure Determination from Powder Diffraction Database. Provides historical review of the development of SDPD, tutorials, references, SDPD internet course, and SDPD mailing list. An excellent starting place for practitioners.

· Cranswick, L.M.D., et al. Collaborative Computational Project Number 14 (CCP14) for Single Crystal and Powder Diffraction (Freely Available Crystallographic Software for Students and Academia). Provides tutorials, software databases and search manuals for structure solution using single crystal and powder diffraction; a valuable resource for practitioners.

· Harris, K.D.M., M. Tremayne, and M. Kariuki. Contemporary Advances in the Use of Powder X-Ray Diffraction for Structure Determination, Angew. Chem. Int. Ed. 40 (2001) 1626-1651.

· Poojary, D.M., and A. Clearfield. Application of X-Ray Powder Diffraction Techniques to the Solution of Unknown Crystal Structure, Accounts of Chemical Research 30 (1997) 414-422.

· Giacovazzo, C. Direct Methods and Powder Data: State of the Art and Perspectives, Acta Crystallogr. A52 (1996) 331-339.

Other Excellent Sources

· Zhukov, S.G., V.V. Chernyshev, E.V. Babaev, E.J. Sonneveld, and H. Schenk. Application of Simulated Annealing Approach for Structure Solution of Molecular Crystals from X-Ray Laboratory Powder Data, Zeitschrift fuer Kristallographie 216 (2001) 5-9.

· Gilmore, C.J. Maximum Entropy and Bayesian Statistics in Crystallography: A Review of Practical Applications, Acta Crystallogr. A52 (1996) 561-589.

· Parise, J.B., C.L. Cahill, and Y.J. Lee. Dynamic Powder Crystallography with Synchrotron X-Ray Sources, Canadian Mineralogist 38 (2000) 777-800.

· Parise, J.B., D.J. Weidner, J. Chen, R.C. Liebermann, and G. Chen. In Situ Studies of the Properties of Materials under High-Pressure and Temperature Conditions Using Multi-Anvil Apparatus and Synchrotron X-Rays, Annual Review of Materials Science 28 (1998) 349-374.

· Cheetham, A.K. Ab Initio Structure Solution with Powder Diffraction Data, in: The Rietveld Method, R.A. Young, ed. (Oxford University Press, 1993, Chapter 15, pp. 276-292).

· Scardi, P., et al. International Union of Crystallography Commission for Powder Diffraction.

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