Overview

Submitting samples

Pages in this section focus on the analysis of data which has already been collected. Detailed information on the sample preparation, instrumentation and recording of single crystal X-ray diffraction data can be found in the scXRD section of the instrumentation pages.

X-ray structure files

When accessing X-ray structures, there are usually several files provided to the user. Each of these file types are described below.

Crystallographic Information Files (CIF)

CIF files are a plain text file which contains all the parameters of the determined structure (unit cell information, individual atom coordinates etc) along with metadata from the time of collection (temperature, number of frames collected etc). These are provided as a simple text file, which is human readable, although it is more common to open these into specialist software for viewing and manipulating crystal structures, for example Mercury.

CIF files are the file type which is usually provided in publications, and may be downloaded from supporting information. They are also readily available from the Cambridge Crystallographic Data Centre which manages the Cambridge Structural Database of known crystal structures.

Check CIF

The Check CIF is a document generated from a CIF file

Data tables

The Data Tables file is usually a Word (.docx) or PDF document which

Structure images

One or more images of the 3D model, usually with atom labelling

Locating X-ray data in the literature

Cambridge Crystallographic Data Centre (CCDC) Cambridge Structural Database (CSD)

The CCDC