CSD Communications of the Cambridge Structural Database

Abstract

The Cambridge Structural Database (CSD) is a collection of over one million experimental three-dimensional structures obtained through crystallographic analyses. These structures are determined by crystallographers worldwide and undergo curation and enhancement by scientists at the Cambridge Crystallographic Data Centre (CCDC) prior to their addition to the database. Though the CSD is substantial and contains widespread chemical diversity across organic and metal-organic compounds, it is estimated that a significant proportion of crystal structures determined are not published or shared through the peer-reviewed journal mechanism. To help overcome this, scientists can publish structures directly through the database as CSD Communications and these structural datasets are made publicly available alongside structures associated with scientific articles. CSD Communications contribute to the collective crystallographic knowledge as nearly two thirds are novel structures that are not otherwise available in the scientific literature. The primary benefits of sharing data through CSD Communications include the long-term preservation of scientific data, the strengthening of a widely data-mined world repository (the CSD), and the opportunity for scientists to receive recognition for their work through a formal and citable data publication. All CSD Communications are assigned unique digital object identifiers (DOIs). Contributions as CSD Communications currently comprise about 3.89% of the total CSD entries. Each individual CSD Communication is free to view and retrieve from the CCDC website.

Keywords: CSD Communications; Cambridge Structural Database; data preservation.

Figure 1

Chart showing the growth in the number of CSD Communications. The stacked bars represent the number of structures added that year in dark blue and the cumulative number of structures from previous years in light blue.

Figure 2

Mercury (Macrae et al., 2020 ▸) rendering highlighting space-group symmetry elements of the Z′ = 2 polymorph CSD-CAMBAV.

Figure 3

Frequency heat maps of the number of atoms per structure over time for organic (left) and metal–organic (right) crystal structures.

Figure 4

Pie charts showing the proportions of space groups for CSD Communications (left) and the CSD (right).

Figure 5

CSD ‘stick style’ Mercury rendering of CSD-BIFYOF.

Figure 6

Specifying ‘Publish in a Database’ in the ‘Add Publication’ step of the CSD entry deposition process.

Figure 7

‘Publish in a Database’ for previously deposited data in ‘My Structures’.

Figure 8

Mercury rendering highlighting the metal coordination environment of CSD-RIYGUD.

Figure 9

Location of authors of CSD Communications. Colour strength based on percentage of CSD Communications from the country.

Figure 10

ORTEP-style Mercury rendering of CSD-UZIJUK.