Department of Chemistry

X-ray Diffraction Laboratory

Software for crystallography

It is a useful software from CCDC for simple visualization of three-dimensional crystal structures in the form of .cif or many other file formats. Please refer to the For Undergraduate page for more information.
Please cite this program as Mercury: visualization and analysis of crystal structures, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 2006, 39, 453-457.

It is a set of programs for structure determination and refinement from single crystal X-ray and neutron diffraction data. Developed by Professor George Sheldrick of the University of Göttingen (retired 2011), SHELX is one of the most popular and important programs for crystal structure refinement. It can be easily called from a graphical user interface (GUI) such as shelXle and OLEX2. The software is free to the academic community, please follow the registration and downloading procedure from the official webpage. SHELXTL is a commercial version of SHELX distrubuted by Bruker AXS.
Please cite this program as A short history of SHELX, G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122.

It is a free GUI for SHELX written entirely in C++ using the Qt4 and FFTW libraries, developed by Christian B. Hübschle et al. Please register and send your download request at the official webpage.
Please cite this program as C. B. Hübschle, G. M. Sheldrick and B. Dittrich, ShelXle: a Qt graphical user interface for SHELXL, J. Appl. Cryst., 2011, 44, 1281-1284.

It is another popular crystallographic software developed by Oleg Dolomanov et al of the University of Durham. The software is capable for determination, visualization and analysis of molecular crystal structures. It has a workflow-oriented GUI for structure solution, refinement and report generation. Please register and send your download request at the official webpage.
Please cite this program as OLEX2: a complete structure solution, refinement and analysis program, O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, J. Appl. Cryst., 2009, 42, 339-341.

PLATON is written by Prof. Anthony L. Spek of the Utrecht University. It is a crystallographic tool implementing a variety of standard geometrical calculations, tests, graphics, and handling disordered solvents. Please download it from the official webpage.
Please cite this program as Structure validation in chemical crystallography, Anthony L. Spek, Acta Cryst., 2009, D65, 148-155.