Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Chung, Yongchul G.; Haldoupis, Emmanuel; Bucior, Benjamin J.; Haranczyk, Maciej; Lee, Seulchan; Zhang, Hongda; Vogiatzis, Konstantinos D.; Milisavljevic, Marija; Ling, Sanliang; Camp, Jeffrey S.; Slater, Ben; Siepmann, J. Ilja; Sholl, David S.; Snurr, Randall Q.

Abstract

Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database and a Web of Science search, and derived through semiautomated reconstruction of disordered structures using a topology-based crystal generator. In addition, value is added to the CoRE MOF database through new analyses that can speed up future nanoporous materials discovery activities, including open metal site detection and duplicate searches. Crystal structures (only for the subset that underwent significant changes during curation), pore analytics, and physical property data are included with the publicly available CoRE MOF 2019 database.

Citation

Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., Vogiatzis, K. D., Milisavljevic, M., Ling, S., Camp, J. S., Slater, B., Siepmann, J. I., Sholl, D. S., & Snurr, R. Q. (2019). Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019. Journal of Chemical and Engineering Data, 64(12), 5985-5998. https://doi.org/10.1021/acs.jced.9b00835

• Journal Article Type: Article
• Acceptance Date: Oct 16, 2019
• Online Publication Date: Nov 4, 2019
• Publication Date: Dec 12, 2019
• Deposit Date: Dec 21, 2019
• Publicly Available Date: Nov 5, 2020
• Journal: Journal of Chemical & Engineering Data
• Print ISSN: 0021-9568
• Electronic ISSN: 1520-5134
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 64
• Issue: 12
• Pages: 5985-5998
• DOI: https://doi.org/10.1021/acs.jced.9b00835
• Public URL: https://nottingham-repository.worktribe.com/output/3612070
• Publisher URL: https://pubs.acs.org/doi/abs/10.1021/acs.jced.9b00835
• Additional Information: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Engineering Data, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/abs/10.1021/acs.jced.9b00835