Magdalena Woińska*, Anna Makal, Paweł Grzymski-Ostręga, Michal L. Chodkiewicz and Krzysztof Wozniak*,
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引用次数: 0
Abstract
Many metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) can form crystals amenable to single-crystal X-ray diffraction analysis. It makes them suitable for Hirshfeld atom refinement (HAR) which has a well-established advantage over the Independent Atom Model in terms of the determination of hydrogen atom positions in the case of molecular crystals. However, up until now, the application of HAR to crystals of polymeric compounds such as MOFs and COFs has not been thoroughly investigated. This study of X-ray data sets collected for 20 MOFs, COFs and other coordination polymers is designed to provide an extensive assessment of two different implementations of HAR with respect to hydrogen positions and refinement statistics, given varying data quality.
期刊介绍：
ACS Materials Au is an open access journal publishing letters articles reviews and perspectives describing high-quality research at the forefront of fundamental and applied research and at the interface between materials and other disciplines such as chemistry engineering and biology. Papers that showcase multidisciplinary and innovative materials research addressing global challenges are especially welcome. Areas of interest include but are not limited to:Design synthesis characterization and evaluation of forefront and emerging materialsUnderstanding structure property performance relationships and their underlying mechanismsDevelopment of materials for energy environmental biomedical electronic and catalytic applications
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