{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,1,14]],"date-time":"2025-01-14T05:17:56Z","timestamp":1736831876173,"version":"3.33.0"},"reference-count":33,"publisher":"International Union of Crystallography (IUCr)","issue":"9","license":[{"start":{"date-parts":[[2016,8,16]],"date-time":"2016-08-16T00:00:00Z","timestamp":1471305600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/2.0\/uk\/legalcode"},{"start":{"date-parts":[[2016,8,16]],"date-time":"2016-08-16T00:00:00Z","timestamp":1471305600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/2.0\/uk\/legalcode"}],"content-domain":{"domain":["iucr.org","wiley.com","iucrj.org"],"crossmark-restriction":true},"short-container-title":["Acta Crystallogr E Cryst Commun","Acta Cryst E","Acta Cryst Sect E","Acta Crystallogr E","Acta Crystallogr Sect E","Acta Cryst E Cryst Commun","Acta Cryst Sect E Cryst Commun"],"accepted":{"date-parts":[[2016,8,9]]},"published-print":{"date-parts":[[2016,9,1]]},"abstract":"<jats:p>The title complex, [IrCl<jats:sub>3<\/jats:sub>(C<jats:sub>4<\/jats:sub>H<jats:sub>8<\/jats:sub>S)<jats:sub>3<\/jats:sub>], was prepared according to a literature method. A suitable crystal was obtained by diffusion of pentane into a dichloromethane solution and analyzed by single-crystal X-ray diffraction at 100\u2005K. The title complex is isotypic with <jats:italic>mer<\/jats:italic>-trichloridotris(tetrahydrothiophene-\u03ba<jats:italic>S<\/jats:italic>)rhodium(III). However, the orientation of the tetrahydrothiophene rings is different from an earlier report of <jats:italic>mer<\/jats:italic>-trichloridotris(tetrahydrothiophene-\u03ba<jats:italic>S<\/jats:italic>)iridium(III) deposited in the Cambridge Structural Database. The IrS<jats:sub>3<\/jats:sub>Cl<jats:sub>3<\/jats:sub> core shows a nearly octahedral structure with various bond angles within 1\u20132\u00b0 of the perfect 90 or 180\u00b0 expected for an octahedron. The structure of the title compound is compared with the previous iridium complex as well as the rhodium and other octahedral metal tris-tetrahydrothiophene compounds previously structurally characterized. DFT calculations were performed, which indicate the <jats:italic>mer<\/jats:italic> isomer is significantly lower in energy than the <jats:italic>fac<\/jats:italic> isomer by 50.1\u2005kJ\u2005mol<jats:sup>\u22121<\/jats:sup>, thereby accounting for all compounds in the CSD being of the <jats:italic>mer<\/jats:italic> geometry. Powder X-ray diffraction of the bulk material showed that the preparation method yielded only the isomorph reported in this communication.<\/jats:p>","DOI":"10.1107\/s2056989016012883","type":"journal-article","created":{"date-parts":[[2016,8,16]],"date-time":"2016-08-16T08:32:17Z","timestamp":1471336337000},"page":"1305-1309","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":1,"title":["<i>mer<\/i>-Trichloridotris(tetrahydrothiophene-\u03ba<i>S<\/i>)iridium(III): preparation and comparison with other <i>mer<\/i>-trichloridotris(tetrahydrothiophene-\u03ba<i>S<\/i>)metal complexes"],"prefix":"10.1107","volume":"72","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7346-7339","authenticated-orcid":true,"given":"Loren C.","family":"Brown","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Christine M.","family":"DuChane","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Joseph S.","family":"Merola","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"329","published-online":{"date-parts":[[2016,8,16]]},"reference":[{"key":"pk2588_bb1","doi-asserted-by":"crossref","first-page":"613","DOI":"10.1039\/dt9720000613","author":"Allen","year":"1972","journal-title":"J. Chem. Soc. Dalton Trans."},{"key":"pk2588_bb2","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"pk2588_bb3","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"pk2588_bb4","doi-asserted-by":"crossref","first-page":"4533","DOI":"10.1039\/DT9960004533","author":"Boorman","year":"1996","journal-title":"J. Chem. Soc. Dalton Trans."},{"key":"pk2588_bb5","doi-asserted-by":"crossref","first-page":"4542","DOI":"10.1002\/anie.200800748","volume":"47","author":"Chang","year":"2008","journal-title":"Angew. Chem. Int. Ed."},{"key":"pk2588_bb6","doi-asserted-by":"crossref","first-page":"2639","DOI":"10.1039\/c3tc00919j","volume":"1","author":"Chang","year":"2013","journal-title":"J. Mater. Chem. C."},{"key":"pk2588_bb7","doi-asserted-by":"crossref","first-page":"5075","DOI":"10.1021\/ic2003723","volume":"50","author":"Chang","year":"2011","journal-title":"Inorg. Chem."},{"key":"pk2588_bb8","doi-asserted-by":"crossref","first-page":"2221","DOI":"10.1002\/adma.200802546","volume":"21","author":"Chiu","year":"2009","journal-title":"Adv. Mater."},{"key":"pk2588_bb31","doi-asserted-by":"crossref","first-page":"887","DOI":"10.1107\/S0108767395007367","volume":"51","author":"Clark","year":"1995","journal-title":"Acta Cryst. A"},{"key":"pk2588_bb32","doi-asserted-by":"crossref","first-page":"3526","DOI":"10.1021\/ic00293a019","volume":"27","author":"Clark","year":"1988","journal-title":"Inorg. Chem."},{"key":"pk2588_bb9","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1107\/S0021889808042726","volume":"42","author":"Dolomanov","year":"2009","journal-title":"J. Appl. Cryst."},{"key":"pk2588_bb10","unstructured":""},{"key":"pk2588_bb11","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1107\/S2052520616003954","volume":"72","author":"Groom","year":"2016","journal-title":"Acta Cryst. B"},{"key":"pk2588_bb12","doi-asserted-by":"crossref","first-page":"1436","DOI":"10.1039\/c39890001436","author":"Hay-Motherwell","year":"1989","journal-title":"J. Chem. Soc. Chem. Commun."},{"key":"pk2588_bb13","doi-asserted-by":"crossref","first-page":"2071","DOI":"10.1016\/S0277-5387(00)84038-3","volume":"9","author":"Hay-Motherwell","year":"1990","journal-title":"Polyhedron"},{"key":"pk2588_bb14","doi-asserted-by":"crossref","first-page":"3477","DOI":"10.1039\/dt9920003477","author":"Hay-Motherwell","year":"1992","journal-title":"J. Chem. Soc. Dalton Trans."},{"key":"pk2588_bb15","doi-asserted-by":"crossref","first-page":"7682","DOI":"10.1039\/c0jm00653j","volume":"20","author":"Hung","year":"2010","journal-title":"J. Mater. Chem."},{"key":"pk2588_bb16","doi-asserted-by":"crossref","first-page":"165","DOI":"10.1002\/9781118744994.ch32","volume":"36","author":"John","year":"2014","journal-title":"Inorg. Synth."},{"key":"pk2588_bb17","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1021\/om000734k","volume":"20","author":"John","year":"2001","journal-title":"Organometallics"},{"key":"pk2588_bb18","doi-asserted-by":"crossref","first-page":"581","DOI":"10.1039\/a910164k","author":"John","year":"2000","journal-title":"Chem. Commun."},{"key":"pk2588_bb19","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"pk2588_bb20","doi-asserted-by":"crossref","first-page":"3182","DOI":"10.1002\/anie.201005624","volume":"50","author":"Lin","year":"2011","journal-title":"Angew. Chem. Int. Ed."},{"key":"pk2588_bb21","doi-asserted-by":"crossref","first-page":"1132","DOI":"10.1039\/C0DT00966K","volume":"40","author":"Lin","year":"2011","journal-title":"Dalton Trans."},{"key":"pk2588_bb22","doi-asserted-by":"crossref","first-page":"4349","DOI":"10.1021\/om300325y","volume":"31","author":"Lin","year":"2012","journal-title":"Organometallics"},{"key":"pk2588_bb23","doi-asserted-by":"crossref","first-page":"466","DOI":"10.1107\/S0021889807067908","volume":"41","author":"Macrae","year":"2008","journal-title":"J. Appl. Cryst."},{"key":"pk2588_bb24","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/S1367-5931(97)80015-4","volume":"1","author":"Merola","year":"1997","journal-title":"Curr. Org. Chem."},{"key":"pk2588_bb25","doi-asserted-by":"crossref","first-page":"226","DOI":"10.1107\/S2056989015001516","volume":"71","author":"Merola","year":"2015","journal-title":"Acta Cryst. E"},{"key":"pk2588_bb26","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1016\/j.poly.2013.02.021","volume":"54","author":"Merola","year":"2013","journal-title":"Polyhedron"},{"key":"pk2588_bb27","unstructured":""},{"key":"pk2588_bb33","unstructured":"Rigaku Oxford Diffraction (2015). CrysAlis PRO. Rigaku Corporation, Tokyo, Japan."},{"key":"pk2588_bb28","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053273314026370","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Cryst. A"},{"key":"pk2588_bb29","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053229614024218","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Cryst. C"},{"key":"pk2588_bb30","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1016\/S0020-1693(00)85977-0","volume":"177","author":"Yapp","year":"1990","journal-title":"Inorg. Chim. Acta"}],"container-title":["Acta Crystallographica Section E Crystallographic Communications"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/e\/issues\/2016\/09\/00\/pk2588\/pk2588.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/e\/issues\/2016\/09\/00\/pk2588\/pk2588.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T10:50:41Z","timestamp":1736765441000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2056989016012883"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,8,16]]},"references-count":33,"journal-issue":{"issue":"9","published-online":{"date-parts":[[2016,9]]}},"alternative-id":["S2056989016012883"],"URL":"https:\/\/doi.org\/10.1107\/s2056989016012883","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2056989016012883\/pk2588sup1.cif","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989016012883\/pk2588Isup2.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989016012883\/pk2588Isup3.mol","asserted-by":"subject"}]},"ISSN":["2056-9890"],"issn-type":[{"type":"electronic","value":"2056-9890"}],"subject":[],"published":{"date-parts":[[2016,8,16]]},"assertion":[{"value":"Acta Crystallographica Section E: Crystallographic Communications","order":0,"name":"journal","label":"Publication","explanation":{"URL":"https:\/\/journals.iucr.org\/e"},"group":{"name":"general","label":"General"}},{"value":"research communications","order":1,"name":"content_type","label":"Content type","explanation":{"URL":"https:\/\/journals.iucr.org\/e\/services\/notesforauthors.html"},"group":{"name":"general","label":"General"}},{"value":"Available","URL":"https:\/\/scripts.iucr.org\/cgi-bin\/citedin?pk2588","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":"27 July 2016","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"9 August 2016","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"16 August 2016","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":"https:\/\/scripts.iucr.org\/cgi-bin\/sendsup?pk2588"}},{"value":"\u00a9 2016 Brown et al.","order":0,"name":"copyright","label":"Copyright","explanation":{"URL":"https:\/\/journals.iucr.org\/services\/copyrightpolicy.html"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}},{"value":"Creative Commons Attribution (CC-BY)","order":1,"name":"license","label":"Licence","explanation":{"URL":"https:\/\/creativecommons.org\/licenses\/by\/2.0\/uk\/legalcode"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}}]}}