Journal
JOURNAL OF CHEMICAL AND ENGINEERING DATA
Volume 64, Issue 12, Pages 5985-5998Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jced.9b00835
Keywords
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center [DE-FG02-17ER16362, DE-FG02-12ER16362]
- National Research Foundation of Korea (NRF) - Ministry of Education Basic Science Research Program [NRF-2016R1D1A1B03934484]
- Korea Institute of Science and Technology Information (KISTI) [KSC-2018-CHA-0075]
- National Science Foundation Graduate Research Fellowship [DGE-1324585]
- EPSRC [EP/K039296/1] Funding Source: UKRI
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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.
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