EPCryst: A computer program for solving crystal structures from powder diffraction data

Journal of Applied Crystallography

Volumn 44, Issue 1, 2011, Pages 230-237

  Deng, Xiaodi ^a   Dong, Cheng ^a  

^a INSTITUTE OF PHYSICS   (China)

Author keywords

computer programs; crystal structure determination; model generation; powder diffraction; Wyckoff positions

Indexed keywords

COMPUTER PROGRAM; CRYSTAL STRUCTURE DETERMINATION; MODEL GENERATION; POWDER DIFFRACTION; WYCKOFF POSITIONS;

ALGORITHMS; BOND LENGTH; DIFFRACTION; GLOBAL OPTIMIZATION; SIMULATED ANNEALING;

CRYSTAL STRUCTURE;

EID: 79251517061     PISSN: 00218898     EISSN: 16005767     Source Type: Journal    
DOI: 10.1107/S0021889810053835     Document Type: Article

References (33)

1. Abrahams, S. C. (2010). Acta Cryst. B66, 173-183.
2. Adreev, Yu. G., Lightfoot, P. & Burce, P. G. (1997). J. Appl. Cryst. 30, 294-305.
3. Bergerhoff, G., Hundt, R., Sievers, R. & Brown, I. D. (1983). J. Chem. Inf. Comput. Sci. 23, 66-69.
4. Cerný, R. (2008). Chem. Met. Alloys, 1, 120-127.
5. Corana, A., Marchesi, M., Martini, C. & Ridella, S. (1987). ACM Trans. Math. Softw. 13, 262-280.
6. Csoka, T. & David, W. I. F. (1999). Acta Cryst. A55 Suppl., Abstract No. P08.03.012.
7. David, W. I. F. & Shankland, K. (2008). Acta Cryst. A64, 52-64.
8. David, W. I. F., Shankland, K., McCusker, L. B. & Baerlocher, Ch. (2002). Structure Determination from Powder Diffraction Data, pp. 256-261. Oxford University Press.
9. Deem, M. W. & Newsam, J. M. (1989). Nature (London), 342, 260-262.
10. Deng, X. & Dong, C. (2009). J. Appl. Cryst. 42, 953-958.
11. Donnay, G., Morimoto, N. & Takeda, H. (1964). Acta Cryst. 17, 1369-1373.
12. Earl, D. J. & Deem, M. W. (2005). Phys. Chem. Chem. Phys. 7, 3910-3916.
13. Engel, G. E., Wilke, S., König, O., Harris, K. D. M. & Leusen, F. J. J. (1999). J. Appl. Cryst. 32, 1169-1179.
14. Falcioni, M. & Deem, M. W. (1999). J. Chem. Phys. 110, 1754-1766.
15. Favre-Nicolin, V. & Cerný, R. (2002). J. Appl. Cryst. 35, 734-743.
16. Feng, Z. J. & Dong, C. (2007). J. Appl. Cryst. 40, 583-588.
17. Feng, Z. J., Dong, C., Jia, R. R., Deng, X. D., Cao, S. X. & Zhang, J. C. (2009). J. Appl. Cryst. 42, 1189-1193.
18. Harker, D. (1936). J. Chem. Phys. 4, 381-390.
19. Harris, K. D. M., Johnston, R. L. & Kariuki, B. M. (1998). Acta Cryst. A54, 632-645.
20. Harris, K. D. M., Tremayne, M., Lightfoot, P. & Bruce, P. G. (1994). J. Am. Chem. Soc. 116, 3543-3547.
21. Hill, R. J. (1992). J. Appl. Cryst. 25, 589-610.
22. Kariuki, B. M., Serrano-González, H., Johnston, R. L. & Harris, K. D. M. (1997). Chem. Phys. Lett. 280, 189-195.
23. Koch, E. & Fischer, W. (1974). Acta Cryst. A30, 490-496.
24. Le Bail, A. (2000). PowBase, http://sdpd.univ-lemans.fr/powbase/.
25. Le Bail, A. (2005). J. Appl. Cryst. 38, 389-395.
26. Newsam, J. M., Deem, M. W. & Freeman, C. M. (1992). Accuracy in Powder Diffraction II, NIST Special Publication No. 846, pp. 80-91.
27. Gaithersburg: NIST. Pagola, S. & Stephens, P. W. 2010 J. Appl. Cryst. 43, 370-376.
28. Patterson, A. L. (1934). Phys. Rev. 46, 372-376.
29. Patterson, A. L. (1935). Z. Kristallogr. A, 90, 517-542.
30. Rodriguez-Carvajal, J. (1990). Abstracts of the Satellite Meeting on Powder Diffraction of the XV Congress of the International Union of Crystallography, 19-28 July, Toulouse, France, p. 127.
31. Shankland, K., David, W. I. F. & Csoka, T. (1997). Z. Kristallogr. 212, 550-552.
32. Spek, A. L. (2009). Acta Cryst. D65, 148-155.
33. Young, R. A. (1993). The Rietveld Method. Oxford University Press.