Pyrene-based metal organic frameworks
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{
"metadata": {
"is_last": true,
"version": 2,
"title": "Pyrene-based metal organic frameworks",
"keywords": [
"MOF",
"Metal Organic Framework",
"Pyrene",
"ERC",
"SNSF",
"MARVEL/DD4"
],
"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. \n\nThe 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.",
"license": "Creative Commons Attribution 4.0 International",
"references": [
{
"citation": "F. P. Kinik, A. Ortega-Guerrero, D. Ongari, C. P. Ireland, B. Smit, Chemical Society Reviews 50, 3143-3177 (2021)",
"type": "Journal reference"
},
{
"url": "https://github.com/lsmo-epfl/discover-pyrene-mofs",
"citation": "discover-pyrene-mofs",
"type": "Software"
}
],
"doi": "10.24435/materialscloud:z5-ct",
"conceptrecid": "533",
"publication_date": "Dec 01, 2020, 21:26:43",
"edited_by": 69,
"_oai": {
"id": "oai:materialscloud.org:649"
},
"contributors": [
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
],
"familyname": "Kinik",
"givennames": "F. Pelin"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
],
"familyname": "Ortega-Guerrero",
"givennames": "Andres"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
],
"email": "daniele.ongari@epfl.ch",
"familyname": "Ongari",
"givennames": "Daniele"
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
],
"familyname": "Ireland",
"givennames": "Christopher P."
},
{
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Valais, Switzerland"
],
"familyname": "Smit",
"givennames": "Berend"
}
],
"owner": 69,
"license_addendum": null,
"mcid": "2020.156",
"_files": [
{
"size": 526956,
"checksum": "md5:0cb93d957899a65434bfa9d4a1726422",
"description": "CIF files for the manually cleaned structures (original) and for the DFT optimized structures + DDEC charges (for the method refer to: https://pubs.acs.org/doi/abs/10.1021/acscentsci.9b00619). Info file reporting the manual operations for the cleaning and references.",
"key": "CIF_files.zip"
},
{
"size": 448414183,
"checksum": "md5:39276215a33dfde71e1fc5569c169044",
"description": "AiiDA v1.3 database for the MOFs optimization. Exported using github.com/lsmo-epfl/discover-pyrene-mofs/make_export/create_groups_export.py.",
"key": "export_pyrene_mofs_22Sep20.aiida"
}
],
"id": "649",
"status": "published"
},
"revision": 6,
"updated": "2021-12-06T14:13:53.410398+00:00",
"created": "2020-11-26T16:53:30.866460+00:00",
"id": "649"
}