{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T16:44:34Z","timestamp":1767890674260,"version":"3.49.0"},"reference-count":20,"publisher":"International Union of Crystallography (IUCr)","issue":"11","license":[{"start":{"date-parts":[[2019,10,3]],"date-time":"2019-10-03T00:00:00Z","timestamp":1570060800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},{"start":{"date-parts":[[2019,10,3]],"date-time":"2019-10-03T00:00:00Z","timestamp":1570060800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"}],"funder":[{"DOI":"10.13039\/501100000266","name":"EPSRC","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"crossref"}]}],"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":[[2019,9,23]]},"published-print":{"date-parts":[[2019,11,1]]},"abstract":"<jats:p>In the title compound, bis(2-methoxyethyl xanthato-\u03ba<jats:italic>S<\/jats:italic>)(<jats:italic>N<\/jats:italic>,<jats:italic>N<\/jats:italic>,<jats:italic>N<\/jats:italic>\u2032,<jats:italic>N<\/jats:italic>\u2032-tetramethylethylenediamine-\u03ba<jats:sup>2<\/jats:sup>\n                  <jats:italic>N<\/jats:italic>,<jats:italic>N<\/jats:italic>\u2032)zinc(II) acetone hemisolvate, [Zn(C<jats:sub>4<\/jats:sub>H<jats:sub>7<\/jats:sub>O<jats:sub>2<\/jats:sub>S<jats:sub>2<\/jats:sub>)<jats:sub>2<\/jats:sub>(C<jats:sub>6<\/jats:sub>H<jats:sub>16<\/jats:sub>N<jats:sub>2<\/jats:sub>)]\u00b70.5C<jats:sub>3<\/jats:sub>H<jats:sub>6<\/jats:sub>O, the Zn<jats:sup>II<\/jats:sup> ion is coordinated by two N atoms of the <jats:italic>N<\/jats:italic>,<jats:italic>N<\/jats:italic>,<jats:italic>N<\/jats:italic>\u2032,<jats:italic>N<\/jats:italic>\u2032-tetramethylethylenediamine ligand and two S atoms from two 2-methoxyethyl xanthate ligands. The amine ligand is disordered over two orientations and was modelled with refined occupancies of 0.538\u2005(6) and 0.462\u2005(6). The molecular structure features two C\u2014H...O and two C\u2014H...S intramolecular interactions. In the crystal, molecules are linked by weak C\u2014H...O and C\u2014H...S hydrogen bonds, forming a three-dimensional supramolecular architecture. The molecular structure was optimized using density functional theory (DFT) at the B3LYP\/6\u2013311\u2005G(d,p) level. The smallest HOMO\u2013LUMO energy gap (3.19\u2005eV) indicates the suitability of this crystal for optoelectronic applications. The molecular electrostatic potential (MEP) further identifies the positive, negative and neutral electrostatic potential regions of the molecules. Half a molecule of disordered acetone was removed with the solvent-mask procedure in <jats:italic>OLEX2<\/jats:italic> [Dolomanov <jats:italic>et al.<\/jats:italic> (2009). <jats:italic>J. Appl. Cryst.<\/jats:italic> \n                  <jats:bold>42<\/jats:bold>, 339\u2013341] and this contribition is included in the formula.<\/jats:p>","DOI":"10.1107\/s2056989019013148","type":"journal-article","created":{"date-parts":[[2019,10,3]],"date-time":"2019-10-03T09:19:08Z","timestamp":1570094348000},"page":"1582-1585","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":6,"title":["Crystal structure and DFT study of a zinc xanthate complex"],"prefix":"10.1107","volume":"75","author":[{"given":"Adnan M.","family":"Qadir","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sevgi","family":"Kansiz","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0660-4721","authenticated-orcid":true,"given":"Necmi","family":"Dege","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4079-0938","authenticated-orcid":true,"given":"Georgina M.","family":"Rosair","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Igor O.","family":"Fritsky","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"329","published-online":{"date-parts":[[2019,10,3]]},"reference":[{"key":"lh5921_bb1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. 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