{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T15:26:13Z","timestamp":1785425173782,"version":"3.56.0"},"reference-count":38,"publisher":"International Union of Crystallography (IUCr)","issue":"1","license":[{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/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":[[2024,12,9]]},"published-print":{"date-parts":[[2025,1,1]]},"abstract":"<jats:p>\n                    A novel coordination compound, [Co(\n                    <jats:italic>L<\/jats:italic>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    (H\n                    <jats:sub>2<\/jats:sub>\n                    O)\n                    <jats:sub>4<\/jats:sub>\n                    ], was synthesized from aqueous solutions of Co(NO\n                    <jats:sub>3<\/jats:sub>\n                    )\n                    <jats:sub>2<\/jats:sub>\n                    and the ligand 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (H\n                    <jats:italic>L<\/jats:italic>\n                    , C\n                    <jats:sub>5<\/jats:sub>\n                    H\n                    <jats:sub>6<\/jats:sub>\n                    N\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>2<\/jats:sub>\n                    S\n                    <jats:sub>2<\/jats:sub>\n                    ). In the monoclinic crystals (space group\n                    <jats:italic>P<\/jats:italic>\n                    2\n                    <jats:sub>1<\/jats:sub>\n                    \/\n                    <jats:italic>c<\/jats:italic>\n                    ), the cobalt(II) ion is located about a centre of symmetry and is octahedrally coordinated by two\n                    <jats:italic>\n                      L\n                      <jats:sup>\u2212<\/jats:sup>\n                    <\/jats:italic>\n                    anions in a monodentate fashion through carboxyl O atoms and by four water molecules. A relatively strong hydrogen bond between one of the water molecules and the non-coordinating carboxylate O atom consolidates the conformation. In the crystal, intermolecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the intermolecular interactions are from H...H contacts and 20.8% are from N...H\/H...N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.\n                  <\/jats:p>","DOI":"10.1107\/s2056989024011939","type":"journal-article","created":{"date-parts":[[2024,12,17]],"date-time":"2024-12-17T03:22:18Z","timestamp":1734405738000},"page":"63-68","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-\u03ba\n                    <i>O<\/i>\n                    }cobalt(II)"],"prefix":"10.1107","volume":"81","author":[{"given":"Ekaterina","family":"Kinshakova","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/011647w73","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9218-5596","authenticated-orcid":true,"given":"Batirbay","family":"Torambetov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/011647w73","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Simranjeet","family":"Kaur","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/057mn3690","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4441-2803","authenticated-orcid":true,"given":"Jamshid","family":"Ashurov","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0084-7653","authenticated-orcid":true,"given":"Shakhnoza","family":"Kadirova","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/011647w73","id-type":"ROR","asserted-by":"publisher"}]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2025,1,1]]},"reference":[{"key":"wm5739_bb1","doi-asserted-by":"crossref","first-page":"3678","DOI":"10.1021\/acs.chemmater.1c00683","volume":"33","author":"Abella","year":"2021","journal-title":"Chem. 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