Useful Links

CrysAlisPro

 
Processing of the single-crystal X-ray diffraction data (indexing, integration of the reflection intensities, reconstructions of the reciprocal space etc…)

Commercial software. Can be downloaded via Rigaku Oxford Diffraction forum (registration is required)

Cite as: Rigaku Oxford Diffraction, (20xx), CrysAlisPro Software system, version 1.171.xx.xx, Rigaku Corporation, Oxford, UK

DAFi

Processing of the single-crystal X-ray diffraction data from polycrystalline samples (finding subsets of reflections in the reciprocal space belonging to the distinct crystallites). Compatible with CrysAlisPro software.

Download (free)

Cite as: Aslandukov, A., Aslandukov, M., Dubrovinskaia, N., & Dubrovinsky, L. (2022). Domain Auto Finder (DAFi) program: the analysis of single-crystal X-ray diffraction data from polycrystalline samples. J. Appl. Crystallogr., 55(5), 1383–1391.
​DOI: 10.1107/S1600576722008081

Dioptas

On-the-fly data processing and exploration of two-dimensional X-ray diffraction area detector data.

Download (free)

Cite as: Prescher, C. & Prakapenka, V.B. (2015). DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration. High Press. Res. 35(3), 223–230.
DOI: 10.1080/08957959.2015.1059835

Jana

 
Crystallographic program focused to solution, refinement and interpretation of difficult, especially modulated structures. It calculates structures having up to three modulation vectors from powder as well as single crystal data measured with X-ray or neutron diffraction. Can be launched directly from CrysAlis.

Download (free)

Cite as: Petricek, V., Dusek, M. & Palatinus, L. (2014). Crystallographic Computing System JANA2006: General features. Z. Kristallogr. 229(5), 345–352.
DOI: 10.1515/zkri-2014-1737.

Olex

 
Crystallographic program that links all aspects of the structure solution, refinement and publication process.

Download (after free registration)

Cite as: Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A., & Puschmann, H. (2009). OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Crystallogr., 42(2), 339-341.
DOI: 10.1107/S0021889808042726.

X-seed

 
Small and fast crystallographic program for structure solution and refinement. Requires installation of SHELX.

Download (free)

Cite as: Barbour, L. J. (2001). X-Seed - A Software Tool for Supramolecular Crystallography. J. Supramol. Chem. 1(4-6), 189-191.
​DOI: 10.1016/S1472-7862(02)00030-8

SHELX

 
SHELX is a set of programs for the determination of small and macromolecular crystal structures by single crystal X-ray and neutron diffraction.

Download (after free registration)

Cite as: Sheldrick, G. M. (2008). A short history of SHELX. Acta Crystallogr. A. 64, 112–122. DOI: 10.1107/S0108767307043930

• Materials project: Crystal structure and material properties database
   
  
• Bilbao crystallographic server: multipurpose, including finding spacegroup symmetry; permitted Raman and IR modes based on structure (group theory)
   
  
• Peerus: Finds newly published articles based on chosen keywords and authors (google scholar-like alternative)
   
  
• ICSD: Inorganic crystal structure database
   
  
• CCDC: Cambridge crystallographic data centre