<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Kinik, F. Pelin</dc:creator> <dc:creator>Ortega-Guerrero, Andres</dc:creator> <dc:creator>Ongari, Daniele</dc:creator> <dc:creator>Ireland, Christopher P.</dc:creator> <dc:creator>Smit, Berend</dc:creator> <dc:date>2020-12-01</dc:date> <dc:description>Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for the synthesis of metal-organic frameworks (MOFs) in the last few years. This dataset collects the atomic structures of the pyrene-based MOFs discussed in Table 1 of Ref. 1. The crystal structures have been manually curated to resolve partial occupancies and remove solvent molecules. Charge-neutral structures were optimized using DFT following the CURATED protocol described in 10.1021/acscentsci.9b00619.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2020.156</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:z5-ct</dc:identifier> <dc:identifier>mcid:2020.156</dc:identifier> <dc:identifier>oai:materialscloud.org:649</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:relation>https://www.materialscloud.org/discover/pyrene-mofs</dc:relation> <dc:relation>https://www.materialscloud.org/explore/pyrene-mofs</dc:relation> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>MOF</dc:subject> <dc:subject>Metal Organic Framework</dc:subject> <dc:subject>Pyrene</dc:subject> <dc:subject>ERC</dc:subject> <dc:subject>SNSF</dc:subject> <dc:subject>MARVEL/DD4</dc:subject> <dc:title>Pyrene-based metal organic frameworks</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>