A Brief & Basic Introduction to Practical X-Ray Crystallography and Crystal Growing
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A Brief & Basic Introduction to Practical X-Ray Crystallography and Crystal Growing
For researchers obtaining their first crystal structure.
Small molecule X-ray crystallography can be divided into two separate areas - the mathematical background on how it all works, and the actual practical application of the technology as provided by a crystallography lab (for example, in an university environment). This short introductory guide concentrates on the latter. Most chemists who encounter crystallography do not necessarily need to know the physics behind diffraction, but would gain from a brief overview of the topic with emphasis on the aspects relevant to using the technique to compliment & benefit their own research.
What follows is a short summary covering the process of obtaining a crystal structure - from techniques of crystal growing to what happens after a crystal is submitted to a lab. The aim is to enlighten research chemists about: •the difference between a good quality and poor quality dataset •how to look at the structure of your molecule •understand the terms asymmetric unit & unit cell •identify basic symmetry elements and interactions •where to start when presenting the data
An overview of a complex topic intended for postgraduate students encountering small molecule X-ray crystallography in their research for the first time – hopefully brief & light enough to digest quickly.
Contents: Introduction What is a crystal? What is twinning? Growing crystals: keep it simple Slow evaporation Vapour diffusion Layering Solubility Persistence What size crystals do I need? How do I know if my crystals are good enough? How do we see objects? How can we see a molecule? What is an X-ray diffractometer? Types of diffractometers What is a unit cell? What is an asymmetric unit? What is a symmetry element? What is a space group? Solving a crystal structure - the process Why is my structure poor quality? Resolution, why structures look bad Disorder Number analysis – what is a decent R factor? Why isn’t my structure publishable? What can I do if I have a bad structure? How to open a cif file and look at your structure Interactions Tips for writing up or presenting a structure Checkcif reports and CCDC deposition numbers What can you say about a poor quality structure? Conclusion
