EXPO2011: A new package for powder crystallography

Powder Diffraction

Volumn 26, Issue SUPPL. 1, 2011, Pages

  Altomare, Angela ^a   Cuocci, Corrado ^a   Giacovazzo, Carmelo ^a   Moliterni, Anna ^a   Rizzi, Rosanna ^a  

^a CNR   (Italy)

Author keywords

Computing program; Powder diffraction; Structure solution

Indexed keywords

EID: 84855301438     PISSN: 08857156     EISSN: 19457413     Source Type: Journal    
DOI: 10.1154/1.3660382     Document Type: Article

References (33)

1. Altomare A. Burla M.C. Cascarano G. Giacovazzo C. Guagliardi A. Moliterni A.G. G. Polidori G. EXTRA: program for extracting structure-factor amplitudes from powder diffraction data. J. Appl. Crystallogr. 1995, 28:842-846. 10.1107/S0021889895005619
2. Altomare A. Caliandro R. Camalli M. Cuocci C. da Silva I. Giacovazzo C. Moliterni A.G. G. Spagna R. Space-group determination from powder diffraction data: probabilistic approach. J. Appl. Crystallogr. 2004a, 37:957-966. 10.1107/S0021889804023982
3. Altomare A. Caliandro R. Cuocci C. Giacovazzo C. Moliterni A.G. G. Rizzi R. systematic procedure for the decomposition of powder diffraction pattern. J. Appl. Crystallogr. 2003, 36:906-913. 10.1107/S0021889803004655
4. Altomare A. Caliandro R. Cuocci C. da Silva I. Giacovazzo C. Moliterni A.G. G. Rizzi R. The use of error-correcting codes for the decomposition of powder diffraction pattern. J. Appl. Crystallogr. 2004b, 37:204-209. 10.1107/S002188980302908X
5. Altomare A. Camalli M. Cuocci C. da Silva I. Giacovazzo C. Moliterni A.G. G. Rizzi R. Space group determination: improvements in EXPO2004. J. Appl. Crystallogr. 2005, 38:760-767. 10.1107/S0021889805020820
6. Altomare A. Camalli M. Cuocci C. Giacovazzo C. Moliterni A.G. G. Rizzi R. Direct methods and the solution of organic structures from powder data. J. Appl. Crystallogr. 2007a, 40:344-348. 10.1107/S0021889807006358
7. Altomare A. Camalli M. Cuocci C. Giacovazzo C. Moliterni A.G. G. Rizzi R. Advances in space-group determination from powder diffraction data. J. Appl. Crystallogr. 2007b, 40:743-748. 10.1107/S0021889807027501
8. Altomare A. Camalli M. Cuocci C. Giacovazzo C. Moliterni A. Rizzi R. EXPO2009: structure solution by powder data in direct and reciprocal space. J. Appl. Crystallogr. 2009a, 42:1197-1202. 10.1107/S0021889809042915
9. Altomare A. Campi G. Cuocci C. Eriksson L. Giacovazzo C. Moliterni A. Rizzi R. Werner P.-E. Advances in powder diffraction pattern indexing: N-TREOR09. J. Appl. Crystallogr. 2009b, 42:768-775. 10.1107/S0021889809025503/ce5059sup1.pdf
10. Altomare A. Cuocci C. Giacovazzo C. Moliterni A.G. G. Rizzi R. Powder diffraction: the new automatic least-squares Fourier recycling procedure in EXPO2005. J. Appl. Crystallogr. 2006, 39:558-562. 10.1107/S0021889806017912
11. Altomare A. Cuocci C. Giacovazzo C. Kamel G.S. Moliterni A. Rizzi R. Minimally resolution biased electron-density maps. Acta Crystallogr., Sect. A: Found. Crystallogr. 2008a, 64:326-336. 10.1107/S0108767308004303
12. Altomare A. Cuocci C. Giacovazzo C. Moliterni A. Rizzi R. Correcting resolution bias in electron density maps of organic molecules derived by direct methods from powder data. J. Appl. Crystallogr. 2008c, 41:592-599. 10.1107/S0021889808011527
13. Altomare A. Cuocci C. Giacovazzo C. Maggi S. Moliterni A. Rizzi R. Correcting electron-density resolution bias in reciprocal space. Acta Crystallogr., Sect. A: Found. Crystallogr. 2009c, 65:183-189. 10.1107/S0108767309003687
14. Altomare A. Cuocci C. Giacovazzo C. Moliterni A. Rizzi R. The dual-space resolution bias correction algorithm: applications to powder data. J. Appl. Crystallogr. 2010, 43:798-804. 10.1107/S0021889810015499
15. Altomare A. Cuocci C. Giacovazzo C. Moliterni A. Rizzi R. Advances in the EXPO2009 systematic decomposition procedure: an atom-matching-based figure of merit. J. Appl. Crystallogr. 2011, 44:448-453. 10.1107/S0021889811010727
16. Altomare A. Giacovazzo C. Guagliardi A. Moliterni A.G. G. Rizzi R. Werner P.-E. New techniques for indexing: N-TREOR in EXPO. J. Appl. Crystallogr. 2000, 33:1180-1186. 10.1107/S0021889800006427
17. Altomare A. Giacovazzo C. Moliterni A. Indexing and Space Group Determination. Powder Diffraction Theory and Practice 2008c, 206-226. R. E. Dinnebier, S. J. L. Billinge, and in edited by and (RCS Publishing, Cambridge), pp.
18. Cascarano G. Giacovazzo C. Camalli M. Spagna R. Burla M.C. Nunzi A. Polidori G. The method of representations of structure seminvariants. The strengthening of triplet relationships. Acta Crystallogr., Sect. A: Found. Crystallogr. 1984, 40:278-283. 10.1107/S0108767384000556
19. Cascarano G. Giacovazzo C. Guagliardi A. Improved figures of merit for direct methods. Acta Crystallogr., Sect. A: Found. Crystallogr. 1992, 48:859-865. 10.1107/S0108767392004240
20. de Wolff P.M. simplified criterion for the reliability of powder pattern indexing. J. Appl. Crystallogr. 1968, 1:108-113. 10.1107/S002188986800508X.
21. Favre-Nicolin V. Cerny R. FOX, 'free objects for crystallography': modular approach to ab initio structure determination from powder diffraction. J. Appl. Crystallogr. 2002, 35:734-743. 10.1107/S0021889802015236
22. Florence A.J. Shankland N. Shankland K. David W.I. F. Pidcock E. Xu X. Johnston A. Kennedy A.R. Cox P.J. Evans J.S. O. Steele G. Cosgrove S.D. Frampton C.S. Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH: the state of the art and challenges. J. Appl. Crystallogr. 2005, 38:249-259. 10.1107/S0021889804032662
23. Giacovazzo C. Direct Phasing in Crystallography 1998, (IUCr, Oxford University Press, Oxford).
24. Karle J. Hauptman H. theory of phase determination for the four types of non-centrosymmetric space groups 1P222, 2P22, 3P12, 3P22. Acta Cryst. 1956, 9:635-651. 10.1107/S0365110X56001741
25. Kirkpatrick S. Gelatt C.D. Vecchi M.P. Optimization by simulated annealing. Science 1983, 220:671-680. 10.1126/science.220.4598.671
26. Hodgson D.J. Asplund R.O. Phenylacetic acid. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1991, 47:1986-1987. 10.1107/S0108270191002275
27. Le Bail A. Duroy H. Fourquet J.L. Ab initio structure determination of LiSbWO6 by X-ray powder diffraction. Mater. Res. Bull. 1988, 23:447-452. 10.1016/0025-5408(88)90019-0
28. Norby P. Christensen A.N. Fjellvag H. Nielsen M. The crystal structure of Cr8O21 determined from powder diffraction data: thermal transformation and magnetic properties of chromium-cromate-tetrachromate. J. Solid State Chem. 1991, 94:281-293. 10.1016/0022-4596(91)90193-L
29. Nishibori E. Ogura T. Aoyagi S. Sakata M. Ab initio structure determination of pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of genetic algorithm and the maximum entropy method. J. Appl. Crystallogr. 2008, 41:292-301. 10.1107/S0021889808001520/db5036sup1.cif
30. Rietveld H.M. profile refinement method for nuclear and magnetic structures. J. Appl. Crystallogr. 1969, 2:65-71. 10.1107/S0021889869006558.
31. Shankland K. David W.I.F. Csoka T. McBride L. Structure solution of Ibuprofen from powder diffraction data by the application of genetic algorithm combined with prior conformational analysis. Int. J. Pharm. 1998, 165:117-126. 10.1016/S0378-5173(98)00009-X
32. Werner P.-E. Eriksson L. Westdahl M. TREOR, semi-exhaustive trial-and-error powder indexing program for all symmetries. J. Appl. Crystallogr. 1985, 18:367-370. 10.1107/S0021889885010512
33. Wilson A.J. C. Determination of absolute from relative x-ray intensity data. Nature 1942, 150:151-152.