Pyrene-based metal organic frameworks


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{
  "id": "649", 
  "metadata": {
    "title": "Pyrene-based metal organic frameworks", 
    "doi": "10.24435/materialscloud:z5-ct", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "MOF", 
      "Metal Organic Framework", 
      "Pyrene", 
      "ERC", 
      "SNSF", 
      "MARVEL/DD4"
    ], 
    "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"
        ], 
        "familyname": "Ongari", 
        "email": "daniele.ongari@epfl.ch", 
        "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"
      }
    ], 
    "_files": [
      {
        "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.", 
        "checksum": "md5:0cb93d957899a65434bfa9d4a1726422", 
        "size": 526956, 
        "key": "CIF_files.zip"
      }, 
      {
        "description": "AiiDA v1.3 database for the MOFs optimization. Exported using github.com/lsmo-epfl/discover-pyrene-mofs/make_export/create_groups_export.py.", 
        "checksum": "md5:39276215a33dfde71e1fc5569c169044", 
        "size": 448414183, 
        "key": "export_pyrene_mofs_22Sep20.aiida"
      }
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "Submitted"
      }, 
      {
        "type": "Software", 
        "citation": "discover-pyrene-mofs", 
        "url": "https://github.com/lsmo-epfl/discover-pyrene-mofs"
      }
    ], 
    "conceptrecid": "533", 
    "version": 2, 
    "edited_by": 98, 
    "id": "649", 
    "owner": 69, 
    "mcid": "2020.156", 
    "is_last": true, 
    "status": "published", 
    "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_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:649"
    }, 
    "publication_date": "Dec 01, 2020, 21:26:43"
  }, 
  "revision": 4, 
  "updated": "2021-03-30T12:15:44.172720+00:00", 
  "created": "2020-11-26T16:53:30.866460+00:00"
}