{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,6]],"date-time":"2025-11-06T16:10:40Z","timestamp":1762445440710,"version":"3.33.0"},"reference-count":32,"publisher":"International Union of Crystallography (IUCr)","issue":"1","license":[{"start":{"date-parts":[[2024,1,1]],"date-time":"2024-01-01T00:00:00Z","timestamp":1704067200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},{"start":{"date-parts":[[2024,1,1]],"date-time":"2024-01-01T00:00:00Z","timestamp":1704067200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"}],"funder":[{"DOI":"10.13039\/501100007684","name":"Ministry of Education and Science of Ukraine","doi-asserted-by":"publisher","award":["22BF037-06"],"award-info":[{"award-number":["22BF037-06"]}],"id":[{"id":"10.13039\/501100007684","id-type":"DOI","asserted-by":"publisher"}]}],"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":[[2023,12,14]]},"published-print":{"date-parts":[[2024,1,1]]},"abstract":"<jats:p>The title compound, [Cu(H<jats:italic>L<\/jats:italic>)<jats:sub>2<\/jats:sub>(H<jats:sub>2<\/jats:sub>O)<jats:sub>2<\/jats:sub>] or [Cu(C<jats:sub>4<\/jats:sub>H<jats:sub>4<\/jats:sub>N<jats:sub>3<\/jats:sub>O<jats:sub>2<\/jats:sub>)<jats:sub>2<\/jats:sub>(H<jats:sub>2<\/jats:sub>O)<jats:sub>2<\/jats:sub>], is a mononuclear octahedral Cu<jats:sup>II<\/jats:sup> complex based on 5-methyl-1<jats:italic>H<\/jats:italic>-1,2,4-triazole-3-carboxylic acid (H<jats:sub>2<\/jats:sub>\n                  <jats:italic>L<\/jats:italic>). [Cu(H<jats:italic>L<\/jats:italic>)<jats:sub>2<\/jats:sub>(H<jats:sub>2<\/jats:sub>O)<jats:sub>2<\/jats:sub>] was synthesized by reaction of H<jats:sub>2<\/jats:sub>\n                  <jats:italic>L<\/jats:italic> with copper(II) nitrate hexahydrate (2:1 stoichiometric ratio) in water under ambient conditions to produce clear light-blue crystals. The central Cu atom exhibits an N<jats:sub>2<\/jats:sub>O<jats:sub>4<\/jats:sub> coordination environment in an elongated octahedral geometry provided by two bidentate H<jats:italic>L<\/jats:italic>\n                  <jats:sup>\u2212<\/jats:sup> anions in the equatorial plane and two water molecules in the axial positions. Hirshfeld surface analysis revealed that the most important contributions to the surface contacts are from H...O\/O...H (33.1%), H...H (29.5%) and H...N\/N...H (19.3%) interactions.<\/jats:p>","DOI":"10.1107\/s2056989023010770","type":"journal-article","created":{"date-parts":[[2023,12,22]],"date-time":"2023-12-22T09:42:42Z","timestamp":1703238162000},"page":"54-57","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":1,"title":["Crystal structure and Hirshfeld-surface analysis of diaquabis(5-methyl-1<i>H<\/i>-1,2,4-triazole-3-carboxylato)copper(II)"],"prefix":"10.1107","volume":"80","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5274-1992","authenticated-orcid":true,"given":"Yuliia P.","family":"Petrenko","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Oleksandr S.","family":"Vynohradov","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dmytro M.","family":"Khomenko","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Roman O.","family":"Doroshchuk","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ilona V.","family":"Raspertova","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1222-4373","authenticated-orcid":true,"given":"Sergiu","family":"Shova","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8326-4535","authenticated-orcid":true,"given":"Rostyslav D.","family":"Lampeka","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"329","published-online":{"date-parts":[[2024,1,1]]},"reference":[{"key":"pk2702_bb1","unstructured":"Agilent (2012). CrysAlis PRO. Agilent Technologies Ltd, Yarnton, England."},{"key":"pk2702_bb2","doi-asserted-by":"crossref","first-page":"485","DOI":"10.1016\/j.ccr.2010.10.038","volume":"255","author":"Arom\u00ed","year":"2011","journal-title":"Coord. Chem. Rev."},{"key":"pk2702_bb3","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1021\/ic051393b","volume":"45","author":"Chang","year":"2006","journal-title":"Inorg. Chem."},{"key":"pk2702_bb4","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1016\/j.inoche.2013.06.008","volume":"35","author":"Chen","year":"2013","journal-title":"Inorg. Chem. Commun."},{"key":"pk2702_bb5","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1107\/S0021889808042726","volume":"42","author":"Dolomanov","year":"2009","journal-title":"J. Appl. Cryst."},{"key":"pk2702_bb6","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.molstruc.2004.10.005","volume":"737","author":"Du","year":"2005","journal-title":"J. Mol. Struct."},{"key":"pk2702_bb7","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1107\/S2052520616003954","volume":"72","author":"Groom","year":"2016","journal-title":"Acta Cryst. B"},{"key":"pk2702_bb8","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/S0010-8545(00)00266-6","volume":"200-202","author":"Haasnoot","year":"2000","journal-title":"Coord. Chem. Rev."},{"key":"pk2702_bb9","doi-asserted-by":"crossref","first-page":"6033","DOI":"10.3390\/molecules25246033","volume":"25","author":"Karczmarzyk","year":"2020","journal-title":"Molecules"},{"key":"pk2702_bb10","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1007\/s10593-022-03064-z","volume":"58","author":"Khomenko","year":"2022","journal-title":"Chem. Heterocycl. Compd"},{"key":"pk2702_bb11","doi-asserted-by":"crossref","first-page":"2072","DOI":"10.1016\/j.ccr.2007.11.010","volume":"252","author":"Kitchen","year":"2008","journal-title":"Coord. Chem. Rev."},{"key":"pk2702_bb12","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1016\/S0010-8545(03)00049-3","volume":"241","author":"Klingele","year":"2003","journal-title":"Coord. Chem. Rev."},{"key":"pk2702_bb13","doi-asserted-by":"crossref","first-page":"1159","DOI":"10.1080\/00958972.2021.1892663","volume":"74","author":"Li","year":"2021","journal-title":"J. Coord. Chem."},{"key":"pk2702_bb14","doi-asserted-by":"crossref","first-page":"12341","DOI":"10.3390\/molecules200712341","volume":"20","author":"Liu","year":"2015","journal-title":"Molecules"},{"key":"pk2702_bb15","doi-asserted-by":"crossref","first-page":"2597","DOI":"10.1080\/00958970701286359","volume":"60","author":"Liu","year":"2007","journal-title":"J. Coord. Chem."},{"key":"pk2702_bb16","doi-asserted-by":"crossref","unstructured":"Opsomer, T. & Dehaen, W. (2022). Triazoles. In Comprehensive Heterocyclic Chemistry IV, edited by D. S. Black, J. Cossy & C. V. Stevens, pp. 78-121. Oxford: Elsevier.","DOI":"10.1016\/B978-0-12-409547-2.14854-1"},{"key":"pk2702_bb17","doi-asserted-by":"crossref","first-page":"127938","DOI":"10.1016\/j.molstruc.2020.127938","volume":"1209","author":"Pagacz-Kostrzewa","year":"2020","journal-title":"J. Mol. Struct."},{"key":"pk2702_bb18","doi-asserted-by":"crossref","first-page":"841","DOI":"10.1021\/acs.jpca.8b10762","volume":"123","author":"Pagacz-Kostrzewa","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"pk2702_bb19","doi-asserted-by":"crossref","first-page":"119216","DOI":"10.1016\/j.ica.2019.119216","volume":"500","author":"Petrenko","year":"2020","journal-title":"Inorg. Chim. Acta"},{"key":"pk2702_bb20","doi-asserted-by":"crossref","first-page":"23442","DOI":"10.1039\/D1RA03107D","volume":"11","author":"Petrenko","year":"2021","journal-title":"RSC Adv."},{"key":"pk2702_bb21","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053273314026370","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Cryst. A"},{"key":"pk2702_bb22","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053229614024218","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Cryst. C"},{"key":"pk2702_bb23","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1107\/S1600576721002910","volume":"54","author":"Spackman","year":"2021","journal-title":"J. Appl. Cryst."},{"key":"pk2702_bb24","doi-asserted-by":"crossref","first-page":"224","DOI":"10.3390\/ph14030224","volume":"14","author":"Strzelecka","year":"2021","journal-title":"Pharmaceuticals"},{"key":"pk2702_bb25","first-page":"163","volume":"226","author":"Wang","year":"2011","journal-title":"Z. Krist. New Cryst. Struct."},{"key":"pk2702_bb26","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1016\/j.jssc.2018.03.035","volume":"262","author":"Yan","year":"2018","journal-title":"J. Solid State Chem."},{"key":"pk2702_bb27","first-page":"703","volume":"35","author":"Yang","year":"2019","journal-title":"Wuji Huaxue"},{"key":"pk2702_bb28","doi-asserted-by":"crossref","first-page":"358","DOI":"10.1007\/s11237-021-09705-2","volume":"57","author":"Zakharchenko","year":"2021","journal-title":"Theor. Exp. Chem."},{"key":"pk2702_bb29","doi-asserted-by":"crossref","first-page":"10973","DOI":"10.1039\/C9NJ02278C","volume":"43","author":"Zakharchenko","year":"2019","journal-title":"New J. Chem."},{"key":"pk2702_bb30","doi-asserted-by":"crossref","first-page":"2003","DOI":"10.1007\/s11696-017-0194-8","volume":"71","author":"Zakharchenko","year":"2017","journal-title":"Chem. Pap."},{"key":"pk2702_bb31","doi-asserted-by":"crossref","first-page":"m119","DOI":"10.1107\/S1600536807063994","volume":"64","author":"Zhu","year":"2008","journal-title":"Acta Cryst. E"},{"key":"pk2702_bb32","doi-asserted-by":"crossref","first-page":"m3167","DOI":"10.1107\/S1600536807060370","volume":"63","author":"Zhu","year":"2007","journal-title":"Acta Cryst. E"}],"container-title":["Acta Crystallographica Section E Crystallographic Communications"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/e\/issues\/2024\/01\/00\/pk2702\/pk2702.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/e\/issues\/2024\/01\/00\/pk2702\/pk2702.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T11:31:44Z","timestamp":1736767904000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2056989023010770"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,1,1]]},"references-count":32,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2024,1]]}},"alternative-id":["S2056989023010770"],"URL":"https:\/\/doi.org\/10.1107\/s2056989023010770","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2056989023010770\/pk2702sup1.cif","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989023010770\/pk2702Isup2.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989023010770\/pk2702Isup3.cdx","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989023010770\/pk2702sup4.jpg","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989023010770\/pk2702sup5.tif","asserted-by":"subject"}]},"ISSN":["2056-9890"],"issn-type":[{"type":"electronic","value":"2056-9890"}],"subject":[],"published":{"date-parts":[[2024,1,1]]},"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?pk2702","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":"11 December 2023","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"14 December 2023","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"1 January 2024","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?pk2702"}},{"value":"\u00a9 2024 Petrenko 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\/4.0\/legalcode"},"group":{"name":"copyright_and_licencing","label":"Copyright and licencing"}}]}}