{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T15:25:45Z","timestamp":1785425145325,"version":"3.56.0"},"reference-count":24,"publisher":"International Union of Crystallography (IUCr)","issue":"11","license":[{"start":{"date-parts":[[2022,10,28]],"date-time":"2022-10-28T00:00:00Z","timestamp":1666915200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},{"start":{"date-parts":[[2022,10,28]],"date-time":"2022-10-28T00:00:00Z","timestamp":1666915200000},"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":"crossref","award":["22BF037-03, 22BF037-04"],"award-info":[{"award-number":["22BF037-03, 22BF037-04"]}],"id":[{"id":"10.13039\/501100007684","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":[[2022,10,21]]},"published-print":{"date-parts":[[2022,11,1]]},"abstract":"<jats:p>\n                    The unit cell of the title compound, [Fe\n                    <jats:sup>II<\/jats:sup>\n                    (C\n                    <jats:sub>17<\/jats:sub>\n                    H\n                    <jats:sub>12<\/jats:sub>\n                    BrN\n                    <jats:sub>6<\/jats:sub>\n                    O)\n                    <jats:sub>2<\/jats:sub>\n                    ]\u00b72MeOH, consists of a charge-neutral complex molecule and two independent molecules of methanol. In the complex molecule, the two tridentate ligand molecules 2-[5-(3-bromo-4-methoxyphenyl)-4\n                    <jats:italic>H<\/jats:italic>\n                    -1,2,4-triazol-3-yl]-6-(1\n                    <jats:italic>H<\/jats:italic>\n                    -pyrazol-1-yl)pyridine coordinate to the Fe\n                    <jats:sup>II<\/jats:sup>\n                    ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere around the central ion. In the crystal, neighbouring asymmetric molecules are linked through weak C\u2014H(pz)...\u03c0(ph) interactions into chains, which are then linked into layers by weak C\u2013H...N\/C interactions. Finally, the layers stack into a three-dimensional network linked by weak interlayer C\u2014H...\u03c0 interactions between the methoxy groups and the phenyl rings. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 34.2%, H...C\/C...H 25.2%, H...Br\/Br...H 13.2%, H...N\/N...H 12.2% and H...O\/O...H 4.0%. The average Fe\u2014N bond distance is 1.949\u2005\u00c5, indicating the low-spin state of the Fe\n                    <jats:sup>II<\/jats:sup>\n                    ion. Energy framework analysis at the HF\/3\u201321\u2005G theory level was performed to quantify the interaction energies in the crystal structure.\n                  <\/jats:p>","DOI":"10.1107\/s2056989022010179","type":"journal-article","created":{"date-parts":[[2022,10,28]],"date-time":"2022-10-28T04:45:46Z","timestamp":1666932346000},"page":"1138-1142","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":1,"title":["Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1\n                    <i>H<\/i>\n                    -pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate"],"prefix":"10.1107","volume":"78","author":[{"given":"Kateryna","family":"Znovjyak","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1092-8035","authenticated-orcid":true,"given":"Igor O.","family":"Fritsky","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tatiana Y.","family":"Sliva","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladimir M.","family":"Amirkhanov","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sergey O.","family":"Malinkin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sergiu","family":"Shova","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/0561n6946","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maksym","family":"Seredyuk","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2022,10,28]]},"reference":[{"key":"dj2053_bb1","doi-asserted-by":"crossref","first-page":"13535","DOI":"10.1021\/acs.inorgchem.7b02272","volume":"56","author":"Bartual-Murgui","year":"2017","journal-title":"Inorg. Chem."},{"key":"dj2053_bb2","doi-asserted-by":"crossref","first-page":"11251","DOI":"10.1021\/jp301552u","volume":"116","author":"Bonhommeau","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"dj2053_bb3","doi-asserted-by":"crossref","first-page":"6814","DOI":"10.1021\/ja00175a012","volume":"112","author":"Chang","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"dj2053_bb4","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1107\/S0021889808042726","volume":"42","author":"Dolomanov","year":"2009","journal-title":"J. Appl. Cryst."},{"key":"dj2053_bb5","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1039\/c39950001035","author":"Drew","year":"1995","journal-title":"J. Chem. Soc. Chem. Commun."},{"key":"dj2053_bb6","doi-asserted-by":"crossref","first-page":"7836","DOI":"10.1039\/C5TC00845J","volume":"3","author":"Gentili","year":"2015","journal-title":"J. Mater. Chem. C."},{"key":"dj2053_bb7","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1107\/S2052520616003954","volume":"72","author":"Groom","year":"2016","journal-title":"Acta Cryst. B"},{"key":"dj2053_bb8","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/b13527","volume":"233","author":"G\u00fctlich","year":"2004","journal-title":"Top. Curr. Chem."},{"key":"dj2053_bb9","doi-asserted-by":"crossref","first-page":"1868","DOI":"10.1039\/C3NJ00835E","volume":"38","author":"Halcrow","year":"2014","journal-title":"New J. Chem."},{"key":"dj2053_bb10","doi-asserted-by":"crossref","first-page":"9811","DOI":"10.1021\/acs.inorgchem.9b00843","volume":"58","author":"Halcrow","year":"2019","journal-title":"Inorg. Chem."},{"key":"dj2053_bb11","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1016\/j.ccr.2014.08.006","volume":"289-290","author":"Kershaw Cook","year":"2015","journal-title":"Coord. Chem. Rev."},{"key":"dj2053_bb12","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1107\/S2052519213010014","volume":"69","author":"Parsons","year":"2013","journal-title":"Acta Cryst. B"},{"key":"dj2053_bb24","unstructured":"Rigaku OD (2022). CrysAlis PRO. Rigaku Oxford Diffraction, Yarnton, England."},{"key":"dj2053_bb13","doi-asserted-by":"crossref","first-page":"10986","DOI":"10.1039\/c3cc46624h","volume":"49","author":"Sch\u00e4fer","year":"2013","journal-title":"Chem. Commun."},{"key":"dj2053_bb14","doi-asserted-by":"crossref","first-page":"11635","DOI":"10.1039\/C5TC02079D","volume":"3","author":"Senthil Kumar","year":"2015","journal-title":"J. Mater. Chem. C."},{"key":"dj2053_bb15","doi-asserted-by":"crossref","unstructured":"Seredyuk, M., Znovjyak, K., Valverde-Mu\u00f1oz, F. J., da Silva, I., Mu\u00f1oz, M. C., Moroz, Y. S. & Real, J. A. (2022). J. Am. Chem. Soc. https:\/\/doi.org\/10.1021\/jacs.2c05417.","DOI":"10.1021\/jacs.2c05417"},{"key":"dj2053_bb16","doi-asserted-by":"crossref","first-page":"16387","DOI":"10.1039\/C4DT01885K","volume":"43","author":"Seredyuk","year":"2014","journal-title":"Dalton Trans."},{"key":"dj2053_bb17","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053273314026370","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Cryst. A"},{"key":"dj2053_bb18","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1107\/S2053229614024218","volume":"71","author":"Sheldrick","year":"2015","journal-title":"Acta Cryst. C"},{"key":"dj2053_bb19","doi-asserted-by":"crossref","first-page":"5658","DOI":"10.1002\/anie.201900909","volume":"58","author":"Shiga","year":"2019","journal-title":"Angew. Chem. Int. Ed."},{"key":"dj2053_bb20","doi-asserted-by":"crossref","first-page":"1006","DOI":"10.1107\/S1600576721002910","volume":"54","author":"Spackman","year":"2021","journal-title":"J. Appl. Cryst."},{"key":"dj2053_bb21","doi-asserted-by":"crossref","first-page":"e202103853","DOI":"10.1002\/chem.202103853","volume":"28","author":"Suryadevara","year":"2022","journal-title":"Chem. Eur. J."},{"key":"dj2053_bb22","doi-asserted-by":"crossref","first-page":"18632","DOI":"10.1002\/anie.202006453","volume":"59","author":"Valverde-Mu\u00f1oz","year":"2020","journal-title":"Angew. Chem. Int. Ed."},{"key":"dj2053_bb23","doi-asserted-by":"crossref","first-page":"2541","DOI":"10.1021\/ic062062h","volume":"46","author":"Zhang","year":"2007","journal-title":"Inorg. Chem."}],"container-title":["Acta Crystallographica Section E Crystallographic Communications"],"original-title":[],"link":[{"URL":"https:\/\/journals.iucr.org\/e\/issues\/2022\/11\/00\/dj2053\/dj2053.pdf","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/journals.iucr.org\/e\/issues\/2022\/11\/00\/dj2053\/dj2053.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T06:11:28Z","timestamp":1736748688000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.iucr.org\/paper?S2056989022010179"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,10,28]]},"references-count":24,"journal-issue":{"issue":"11","published-online":{"date-parts":[[2022,11]]}},"alternative-id":["S2056989022010179"],"URL":"https:\/\/doi.org\/10.1107\/s2056989022010179","relation":{"is-supplemented-by":[{"id-type":"doi","id":"10.1107\/S2056989022010179\/dj2053sup1.cif","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989022010179\/dj2053Isup2.hkl","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989022010179\/dj2053Isup4.cdx","asserted-by":"subject"},{"id-type":"doi","id":"10.1107\/S2056989022010179\/dj2053sup3.pdf","asserted-by":"subject"}]},"ISSN":["2056-9890"],"issn-type":[{"value":"2056-9890","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,10,28]]},"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?dj2053","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":"10 August 2022","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication history"}},{"value":"21 October 2022","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication history"}},{"value":"28 October 2022","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?dj2053"}},{"value":"\u00a9 2022 Znovjyak\n                      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"}}]}}