Links to useful software which is mostly free to academic users:
- WinGX: An umbrella program that incorporates numerous routines for the solution, refinement, display and troubleshooting single crystal structures. Some of the programs have to be downloaded elsewhere. All of the programs are free to academic users although a license may be required.
- OLEX2: Analogous to WinGX but applicable to Mac and Linux platforms as well as Windows pc’s. Olex2 has a nice graphics interface.
- SHELX: Links to an entire suite of programs written by George Sheldrick for the solution and refinement of crystal structures, with links to tutorials.
- PLATON: An absolutely essential program for crystal structure analysis and troubleshooting. PLATON contains numerous helpful features for troubleshooting difficult structures due to twinning, solvent disorder, etc.
- Checkcif: An essential tool that will scan cif files for possible errors or issues that need to be addressed. This tool should be run on every crystal structure cif file before submission to a journal for publication.
- Cambridge Crystallographic Data Center: The Chemistry Department has a site license for the CCDC software suite. Interested users can get DVD copies of the database and related software from the Chemistry Library or use the web based version of the database search program, WebCSD. In addition to the ever growing crystal structure database (~1,200,000 crystal structures), the graphics program, Mercury, is extremely useful for structure analysis and viewing . A nice feature in Mercury is the ability to generate a simulated powder pattern based of the 3-dimensional single crystal structure. PLATON has a similar feature but can also generate a simulated powder pattern based on the single crystal diffraction data.
- CCP14 project: A web page with links to software for both single crystal and powder diffraction uses. This is an old link and some of the software links are no longer operational. But it does provide useful links to much software and tutorials. Most of the software is for Windows and/or Linux operating systems.
- Crysfire . Powder pattern indexing using Crysfire. Crysfire employs several powder pattern indexing routines that can be executed sequentially. Crysfire can read Bruker DIF files using a conversion program, Eva2Crys, or diffraction peaks can be entered manually. The indexed patterns can be superimposed onto the experimental data using Chekcell . The link to Chekcell is defunct. I can provide you with a zip file of the program if you contact me (email@example.com). Tutorials for both programs are available at the following link (http://www.ccp14.ac.uk/mirror/want_to_do.html)