Oxford University Press - Online Resource Centres

Ooi: Principles of X-ray crystallography

Datasets

Use these datasets to solve crystal structures from the book. Please note that you will need to import the datasets into a suitable software package, such as WinGX. WinGX can be downloaded for free from www.chem.gla.ac.uk/~louis/software/wingx/.

The author has written comprehensive guidelines for WinGX, which will take you step-by-step through the process of importing the dataset into the software and using this to solve a crystal structure. The guidelines also contain links to similar software packages which can be used in place of WinGX.
Click the link below to download the WinGX guidelines:
WinGX User Guide [PDF 1.4MB].

The datasets are provided as zip files below. All of the files you will need for import into the software are contained within these folders. Each file should be unzipped prior to import.

Chapter 1
Co-enzyme Q10 [ZIP file]
Textbook link: Section 1.2.3 Crystalline solids

Chapter 4
Ferrocene complex [ZIP file]
Textbook link: Section 4.4 Special positions

Chapter 7
Terpy (orthorhombic terpy) [ZIP file]
Textbook link: Section 7.3.3 Polymorphism

Hydrogen bonds [ZIP file]
Textbook link: Section 7.4.1 Hydrogen bonding