{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T10:04:30Z","timestamp":1792145070648,"version":"4.4.0"},"reference-count":0,"publisher":"International Union of Crystallography (IUCr)","issue":"6","license":[{"start":{"date-parts":[[2019,5,20]],"date-time":"2019-05-20T00:00:00Z","timestamp":1558310400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},{"start":{"date-parts":[[2019,5,20]],"date-time":"2019-05-20T00:00:00Z","timestamp":1558310400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html#TDM"}],"funder":[{"DOI":"10.13039\/501100004901","name":"FAPEMIG","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100004901","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100002322","name":"CAPES","doi-asserted-by":"crossref","award":["001"],"award-info":[{"award-number":["001"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100004809","name":"FINEP","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100004809","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr C Struct Chem","Acta Crystallogr C","Acta Crystallogr C Cryst Struct Commun","Acta Cryst C","Acta Cryst C Struct Chem","Acta Cryst Sect C","Acta Cryst Sect C Struct Chem","Acta Crystallogr Sect C","Acta Crystallogr Sect C Struct Chem","Acta Crystallogr Sect C Cryst Struct Commun"],"accepted":{"date-parts":[[2019,4,28]]},"published-print":{"date-parts":[[2019,6,1]]},"abstract":"\n Properties related to the size and shape of Hirshfeld surfaces provide insight into the nature and strength of interactions among the building blocks of molecular crystals. In this work, we demonstrate that functions derived from the curvatures of the surface at a point, namely, shape index (\n S<\/jats:italic>\n ) and curvedness (\n C<\/jats:italic>\n ), as well as the distances from the surface to the nearest external (\n d<\/jats:italic>\n e<\/jats:sub>\n ) and internal (\n d<\/jats:italic>\n i<\/jats:sub>\n ) nuclei, can be used to help understand metal\u2013ligand interactions in coordination polymers. The crystal structure of\n catena<\/jats:italic>\n -poly[[[(1,10-phenanthroline-\u03ba\n 2<\/jats:sup>\n N<\/jats:italic>\n ,\n N<\/jats:italic>\n \u2032)copper(II)]-\u03bc-4-nitrophthalato-\u03ba\n 2<\/jats:sup>\n O<\/jats:italic>\n 1<\/jats:sup>\n :\n O<\/jats:italic>\n 2<\/jats:sup>\n ] trihydrate], {[Cu(C\n 8<\/jats:sub>\n H\n 3<\/jats:sub>\n NO\n 6<\/jats:sub>\n )(C\n 12<\/jats:sub>\n H\n 8<\/jats:sub>\n N\n 2<\/jats:sub>\n )]\u00b73H\n 2<\/jats:sub>\n O}\n \n n<\/jats:italic>\n <\/jats:sub>\n , described here for the first time, was used as a prototypical system for our analysis. Decomposition of the coordination polymer into its metal centre and ligand molecules followed by joint analysis of the Hirshfeld surfaces generated for each part unveil qualitative and semi-quantitative information that cannot be easily obtained either from conventional crystal packing analysis or from Hirshfeld surface analysis of the entire polymeric units. The shape index function\n S<\/jats:italic>\n is particularly sensitive to the coordination details and its mapping on the surface of the metallic centre is highly dependent on the nature of the ligand and the coordination bond distance. Correlations are established between the shape of the Hirshfeld surface of the metal and the geometry of the metal\u2013ligand contacts in the crystals. This could be applied not only to estimate limiting coordination distances in metal\u2013organic compounds, but also to help establish structure\u2013property relationships potentially useful for the crystal engineering of such materials.\n <\/jats:p>","DOI":"10.1107\/s2053229619005874","type":"journal-article","created":{"date-parts":[[2019,5,20]],"date-time":"2019-05-20T11:54:46Z","timestamp":1558353286000},"page":"707-716","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":41,"title":["Understanding metal\u2013ligand interactions in coordination polymers using Hirshfeld surface analysis"],"prefix":"10.1107","volume":"75","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4490-6288","authenticated-orcid":true,"given":"Camila B.","family":"Pinto","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leonardo H. R.","family":"Dos Santos","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bernardo L.","family":"Rodrigues","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2019,5,20]]},"container-title":["Acta Crystallographica Section C Structural Chemistry"],"original-title":[],"link":[{"URL":"http:\/\/journals.iucr.org\/c\/issues\/2019\/06\/00\/ov3127\/ov3127.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/journals.iucr.org\/c\/issues\/2019\/06\/00\/ov3127\/ov3127.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T05:43:34Z","timestamp":1736747014000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2053229619005874"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,5,20]]},"references-count":0,"journal-issue":{"issue":"6","published-online":{"date-parts":[[2019,6]]}},"alternative-id":["S2053229619005874"],"URL":"https:\/\/doi.org\/10.1107\/s2053229619005874","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2053229619005874\/ov3127sup1.cif","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2053229619005874\/ov3127Isup2.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2053229619005874\/ov3127sup3.pdf","asserted-by":"subject"}]},"ISSN":["2053-2296"],"issn-type":[{"value":"2053-2296","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,5,20]]},"assertion":[{"value":"Acta Crystallographica Section C: Structural Chemistry","order":0,"name":"journal","label":"Publication","explanation":{"URL":"http:\/\/journals.iucr.org\/c"},"group":{"name":"general","label":"General"}},{"value":"research papers","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/c\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"http:\/\/scripts.iucr.org\/cgi-bin\/citedin?ov3127","order":2,"name":"article_metrics","label":"Article metrics","group":{"name":"general","label":"General"}},{"value":"Yes","order":0,"name":"peer_reviewed","label":"Peer reviewed","group":{"name":"peer_review","label":"Peer review"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review process","group":{"name":"peer_review","label":"Peer review"}},{"value":"1 March 2019","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"28 April 2019","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"20 May 2019","order":2,"name":"published_online","label":"Published online","group":{"name":"publication_history","label":"Publication history"}},{"value":"This article has supporting information","name":"supplementary_materials","label":"Supplementary materials","explanation":{"URL":"http:\/\/scripts.iucr.org\/cgi-bin\/sendsup?ov3127"}},{"value":"\u00a9 2019 International Union of Crystallography","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"http:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licensing","label":"Copyright and licencing"}}]}}