A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

Abstract

The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has reaped dividends in numerous and diverse areas of chemical research. Each of the million or so crystal structures in the database was solved for its own particular reason, but collected together, the structures can be reused to address a multitude of new problems. In this Review, which is focused mainly on the last 10 years, we chronicle the contribution of the CSD to research into molecular geometries, molecular interactions, and molecular assemblies and demonstrate its value in the design of biologically active molecules and the solid forms in which they are delivered. Its potential in other commercially relevant areas is described, including gas storage and delivery, thin films, and (opto)electronics. The CSD also aids the solution of new crystal structures. Because no scientific instrument is without shortcomings, the limitations of CSD research are assessed. We emphasize the importance of maintaining database quality: notwithstanding the arrival of big data and machine learning, it remains perilous to ignore the principle of garbage in, garbage out. Finally, we explain why the CSD must evolve with the world around it to ensure it remains fit for purpose in the years ahead.

Deflating the RNA Mg2+bubble. Stereochemistry to the rescue!

“…‡ ( the Mg 2+ that has been assigned in the 4V6F decoding center (Rozov et al 2016). An examination of the ion binding features suggests that this ion cannot be Mg 2+ but is K + as assigned in 6QNR (Rozov et al 2019) from the CSD (Groom et al 2016;Taylor and Wood 2019) and is similar to that in Figure 1a. The red histogram highlights the average Mg 2+ …O w distance around 2.18 Å in 6QNR (Rozov et al 2019).…”

“…Mg 2+ …Ow coordination distance bias towards 2.18 Å. The cyan histogram is derived from the CSD 30,32 and is similar to that in Fig. 1a.…”

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

“…The literature contains numerous review articles devoted to recent advances in crystal engineering [8,9], design of functional organic (see, for example, Refs. [10][11][12][13]) and inorganic [14,15] materials, and the development of software for analysis of molecular crystals [16][17][18]. However, in my opinion knowledge-based analysis and corresponding software are still insufficiently used by chemists, who often analyze relations between functional properties and intermolecular interactions on the level of bond geometry and Figures of crystal packing.…”

A Strong Link Between Organic Chemistry and Chemical Crystallography Started a Century Ago

“…The founders of CCDC J. D. Bernal and Olga Kennard had "a passionate belief that the collective use of data would lead to discovery of new knowledge, which transcends the results of individual experiments". [15] Their credo turned to the reality faster than anyone could imagine; in the year 2019, CSD includes over one million deposited crystal structures. With the rapid developments in computing this collection was encoded in electronic form and became known as the Cambridge Structural Database (CSD), [15] which provides checking of deposited data and user friendly software to search, retrieve and analyse data.…”

“…[15] Their credo turned to the reality faster than anyone could imagine; in the year 2019, CSD includes over one million deposited crystal structures. With the rapid developments in computing this collection was encoded in electronic form and became known as the Cambridge Structural Database (CSD), [15] which provides checking of deposited data and user friendly software to search, retrieve and analyse data. CSD has been of tremendous importance in organic synthesis, particularly in synthesis of molecular machines, supramolecular chemistry, crystal engineering, materials science, and theoretical chemistry related to studies of molecules.…”