Our course on Chemical Crystallography teaches the theory of small molecule crystallography and offers possibility of full hands-on experience from the data collection to structure refinement, analysis of results and manuscript preparation. Our aim is to introduce non-specialists to basics of single crystal structure determination instead of creation of expert crystallographers and to learn them when to ask for expert advice.
The main problem of crystallography courses was using of too many computer programs to perform even basic tasks: at least one program for structure solution, one for structure refinement, text editor for preparation of input files/checking of output files and logs, one for molecular graphics. With the WinGX suite [1], there was an integrated – in some way – solution, but it brings up even broader range of utilities. Moreover, its installation was quite problematic for many students with lower computer skills; problems arose also with students using non-Windows operation systems.
With the introduction of Olex2 [2, 3], the integrated solution was at one’s disposal. We obtained very capable graphical front end as integral part of molecular graphics suite covering all the basic needs of small molecule crystallography (although somewhat less capable when polyhedral representation of the structures is preferable). The installation is straightforward, including full integration of SHELX [4] software package, which is, due to presence of olex2.solve and olex2.refine modules, not needed. The tools for assessment of data and structure solution are also included, together with online CIF validation, local structure database and help system.
Two examples covering absolute structure determination, basics of hydrogen atoms refinement and hydrogen bonds analysis were thoroughly tested and included as a part of completely redesigned lecture notes. For those, who wants to specialise, essential differences between Olex2 and SHELX program package are mentioned, what makes the transition pretty straightforward.
This work has been supported by the Ministry of Education of Slovak Republic (Grant VEGA 1/0507/17).