The aim of Chemical Crystallography course at our faculty is to introduce non-specialists to basics of single crystal structure determination instead of creation of expert crystallographers. The course offers possibility of full hands-on experience from the data collection to structure refinement and validation, analysis of results and manuscript preparation – and learn them when to ask for expert advice.
The introduction of Olex2 [1, 2] as an integrated package for crystal structure solution, refinement and molecular graphics available for Windows, macOS and Linux operation systems substantially simplified the course setup and solved the problem of using too many computer programs.
Although Olex2 package is close in its capabilities to SHELX [3], the structure solution module olex2.solve has no counterpart within SHELX package and there are some, albeit mostly subtle, differences in the capabilities and workflow details between olex2.refine and SHELXL. As a result, the vast amount of available teaching materials for SHELX cannot be directly used. There is also a problem of language barrier when beginners studying crystallography in their native Slovak or Czech language would try to use online or built-in documentation. Similarly to SHELX manuals, which are intended to be used by more experienced crystallographers, even using materials like Ilia Guzei’s Notes on Olex2 [4] is not really beginner friendly.
A result of the need of such beginner friendly teaching material, Základy štruktúrnej kryštalografie (Fundamentals of Structural Crystallography) guidebook [5] focused on a series of object lessons was published in 2019. In Chapter 1, it covers preparation methods for single crystals – often overlooked art. Chapter 2 is a key chapter dealing with crystal structure solution, refinement, validation and analysis. Chapter 3 is dedicated to working with molecular graphics. In Chapter 4, students find how to write the description of crystallographic experiment in crystallographic articles. Chapter 5 consists of detailed description of the CIF file.
As a working examples, two datasets were used. One of them is focused on absolute structure determination, second towards hydrogen atoms treatment and working with hydrogen bonds. The use of the book is allowed during the exam.
This work was supported by the Operation Program of Integrated Infrastructure for the project, UpScale of Comenius University Capacities and Competence in Research, Development and Innovation, ITMS2014+: 313021BUZ3, co-financed by the European Regional Development Fund.