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A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts
journal contribution
posted on 2019-06-17, 17:38 authored by Robin Taylor, Peter A. WoodThe 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.