Kilobytes of kilopascals: high-pressure depositions of the Cambridge Structural Database

Abstract

The Cambridge Structural Database (CSD) is the largest repository of crystal structures of organic and metal–organic compounds, containing over 1.1 million entries. Over 3300 of the deposits are structures determined under high pressure, with the number being strongly affected by the experimental requirements of the high-pressure techniques. Nevertheless, it still presents a population sufficiently representative for statistical data mining. In this work, an in-depth analysis of this population is presented, showing where contributors of high-pressure depositions come from, which journals high-pressure structures are published in, and also providing information on some trends in high-pressure crystallography and how they have changed over the years elucidated from data collected in the CSD. The ultimate goal of this article is to bring the high-pressure crystallography content in the CSD to a wider audience of scientists.

Confirmation of Phase Transitions and Laser-Assisted Chemical Reaction for Pyridine under High Pressure

“…Recently, research interest in the properties of molecular crystals under high pressure has continued to rise. , External high pressure reduces intermolecular distances, enhances intermolecular and intramolecular interactions, modifies properties, and induces structure phase transformation in molecular crystals . High-pressure research methods typically include both experimental and computational components. − The experimental method based on diamond anvil cells (DAC) generates a high-pressure environment for a sample and can provide the evolution of phase transitions, atomic coordinates, and unit cell parameters of molecular crystals, combined with synchrotron XRD, Raman and infrared spectroscopy, photoluminescence, etc. − Computational methods, including density functional theory (DFT) − and force field (FF) groups, can provide the energetic characteristics of investigated materials and explain the nature of phase transitions on the basis of the critical parameters from experimental measurements for molecular crystals. , Significant progress in engineering made these experiments possible and even routine in some sense, but they were still very time-consuming and complicated.…”

“…Recently, research interest in the properties of molecular crystals under high pressure has continued to rise. 1,2 External high pressure reduces intermolecular distances, enhances intermolecular and intramolecular interactions, modifies properties, and induces structure phase transformation in molecular crystals. 3 High-pressure research methods typically include both experimental and computational components.…”

Pressure-Induced Structural Effects in the Square Lattice (sql) Topology Coordination Network Sql-1-Co-NCS·4OX

“…Numerous studies have shown that extreme pressure can significantly affect the structure of MOFs, , with the earliest high-pressure depositions in the MOF subset of the Cambridge Structural Database (CSD) dating back to 2006 . Since then, the number of high-pressure CN structures deposited in the CSD has grown exponentially and now exceeds 750 . High-pressure investigation of CNs allows us to assess their stability, fracture toughness, elasticity, stiffness, and hardness, factors affecting their possible applications .…”