{"data":{"id":"10.6084/m9.figshare.c.2849770","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.2849770","prefix":"10.6084","suffix":"m9.figshare.c.2849770","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Bala, Ritu","nameType":"Personal","givenName":"Ritu","familyName":"Bala","affiliation":[],"nameIdentifiers":[]},{"name":"Amrinder Kaur","affiliation":[],"nameIdentifiers":[]},{"name":"Golobič, Amalija","nameType":"Personal","givenName":"Amalija","familyName":"Golobič","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"One-pot synthetic approach to isolate a single isomer of bis(diethylenetriamine)cobalt(III) cation in bulk using benzoates and the isomeric effects of the cation on ion association with anions"}],"publisher":"Figshare","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Cell Biology"},{"subject":"Biotechnology"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Computational Biology"}],"contributors":[],"dates":[{"date":"2016-03-02","dateType":"Created"},{"date":"2016-04-26","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"Using a one-pot synthetic approach, a single isomer of bis(diethylenetriamine)cobalt(III) cation, [Co(dien)\u003csub\u003e2\u003c/sub\u003e]\u003csup\u003e3+\u003c/sup\u003e is obtained in bulk from the isomeric mixture (\u003ci\u003es\u003c/i\u003e-\u003ci\u003efac\u003c/i\u003e : \u003ci\u003eu\u003c/i\u003e-\u003ci\u003efac\u003c/i\u003e : \u003ci\u003emer\u003c/i\u003e is 7 : 28 : 65) using sodium salts of benzoates (BBz-bromobenzoate, DNBz-dinitrobenzoate, MBz-methylbenzoate) in aqueous medium. Herein, we report the syntheses and characterization of three complexes of composition \u003ci\u003emer\u003c/i\u003e-[Co(dien)\u003csub\u003e2\u003c/sub\u003e]Cl(\u003ci\u003ep\u003c/i\u003e-BBz)\u003csub\u003e2\u003c/sub\u003e·H\u003csub\u003e2\u003c/sub\u003eO (\u003cb\u003e1\u003c/b\u003e), \u003ci\u003es\u003c/i\u003e-\u003ci\u003efac\u003c/i\u003e-[Co(dien)\u003csub\u003e2\u003c/sub\u003e](\u003ci\u003eo\u003c/i\u003e,\u003ci\u003ep\u003c/i\u003e-DNBz)\u003csub\u003e3\u003c/sub\u003e·H\u003csub\u003e2\u003c/sub\u003eO (\u003cb\u003e2\u003c/b\u003e) and \u003ci\u003emer\u003c/i\u003e-[Co(dien)\u003csub\u003e2\u003c/sub\u003e]Cl(\u003ci\u003ep\u003c/i\u003e-MBz)\u003csub\u003e2\u003c/sub\u003e·4H\u003csub\u003e2\u003c/sub\u003eO (\u003cb\u003e3\u003c/b\u003e) in the continuation of our earlier work, where benzoate (Bz), \u003ci\u003ep\u003c/i\u003e-chlorobenzoate (CBz), \u003ci\u003ep\u003c/i\u003e-nitrobenzoate (NBz) and \u003ci\u003ep\u003c/i\u003e-aminobenzoate (ABz) were used. The isomeric identification of complex cation was initially made on the basis of spectroscopic characterization (UV–visible, IR and NMR). The binding properties of [Co(dien)\u003csub\u003e2\u003c/sub\u003e]\u003csup\u003e3+\u003c/sup\u003e with benzoates (\u003ci\u003ep\u003c/i\u003e-BBz, \u003ci\u003eo\u003c/i\u003e,\u003ci\u003ep\u003c/i\u003e-DNBz, \u003ci\u003ep\u003c/i\u003e-MBz, Bz, CBz, NBz or ABz) have been studied using standard UV–visible spectroscopic titrations in aqueous medium and comparison indicate ion association constants of \u003ci\u003es\u003c/i\u003e-\u003ci\u003efac\u003c/i\u003e \u0026gt; \u003ci\u003emer\u003c/i\u003e. The single-crystal X-ray diffraction structure analysis of \u003cb\u003e3\u003c/b\u003e reveals the presence of discrete ions ([Co(dien)\u003csub\u003e2\u003c/sub\u003e]\u003csup\u003e3+\u003c/sup\u003e, chloride, \u003ci\u003ep\u003c/i\u003e-MBz) along with four lattice water molecules. The structure of \u003cb\u003e3\u003c/b\u003e, with formula [Co(dien)\u003csub\u003e2\u003c/sub\u003e](\u003ci\u003ep\u003c/i\u003e-MBz)\u003csub\u003e2\u003c/sub\u003eCl·4H\u003csub\u003e2\u003c/sub\u003eO, consists of alternating layers made of benzoate ions and layers made of [Co(dien)\u003csub\u003e2\u003c/sub\u003e]\u003csup\u003e3+\u003c/sup\u003e, chloride and water molecules. These layers result in the formation of their respective columns and intermolecular cohesion of \u003ci\u003ep\u003c/i\u003e-MBz within the columns of [Co(dien)\u003csub\u003e2\u003c/sub\u003e]\u003csup\u003e3+\u003c/sup\u003e is achieved \u003ci\u003evia\u003c/i\u003e electrostatic and H-bonding interactions.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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