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Laboratory of X-ray Diffractometry and Spectrometry

Important citation

Software for single crystals structure solution and refinement


Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A.; Burla, M.C; Polidori, G.; Camalli, M.: SIR92 – a program for automatic solution of crystal structures by direct methods. J. Appl. Crystallogr. 27 (1994) 435.


Betteridge, P. W.; Carruthers, J. R.; Cooper, R. I.; Prout, K.; Watkin, D. J.: CRYSTALS version 12: software for guided crystal structure analysis. J. Appl. Crystallogr. 36 (2003) 1487.


Farrugia, L. J.: ORTEP-3 for Windows – a version of ORTEP-III with a Graphical User Interface (GUI). J. Appl. Crystallogr. 30 (1997) 565.

Software for powder data structure solution and refinement


Altomare,A., Caliandro,R., Camalli,M., Cuocci,C., Giacovazzo, C., Moliterni, A.G. G., and Rizzi, R.(2004c). "Automatic structure determination from powder data with EXPO2004,"J. Appl. Crystallogr. 37, 1025–1028.


Shirley, R. (1999). http://www.ccp14.ac.uk/tutorial/crys/program/crysfire.htm


Favre-Nicolin, V. and Černý, R. (2002). "FOX, 'Free Objects for Crystallography:' A mo-dular approach to ab initio structure determination from powder diffraction," J. Appl. Crystallogr. 35, 734–743.


A.C. Larson, R.B. Van Dreele, "General Structure Analysis System (GSAS)", Los Alamos National Laboratoy Report LAUR 86-748 (2000).

B.H. Toby, "EXPGUI, a graphical user interface for GSAS", J.Appl.Crys.34, 210-21 (2001).

HighScore Plus, Full Powder Pattern Analysis Software, V4.0, PANALYTICAL, Almelo, Holland


CSD -Cambridge Structure Database (CCDC-Cambridge Crystallographic Database Centrum)

Allen, F.H.: The Cambridge Structural Database: a quarter of a million crystal structures and rising, B58 (2002) 380-388

ICSD-Inorganic Structure Database (FIZ-Fachinformation zentrum, Karlsruhe)

Bergerhoff,G., Hundt, R. Sievers, R., Brown, I.D.: The Inorganic Crystal Structure Data Base. J.Chem.Inform.Comput.Sci. 23 (1983) 66-69

PDF-4+(2018) – Powder diffraction File (ICDD- International Centre for Diffraction Data)

ICDD (2018)."Powder Diffraction File," International Centre for Diffraction Data, edited by S.Kabekkodu, 12 Campus Boulevard, Newton Square, Pennsylvania 19073-3272.

Updated: 23.7.2018 10:34, Author: Jan Prchal

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