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Here, it was found consistently among all methods that the compounds have an easy axis of magnetization pointing nearly along the bisector of the compression angle, with minute deviations between PND and theory. Importantly, this work represents the first derivation of the atomic susceptibility tensor based on powder PND for a single-molecule magnet and the comparison thereof with <jats:italic>ab initio<\/jats:italic> calculations and high-resolution X-ray diffraction. Theoretical <jats:italic>ab initio<\/jats:italic> ligand field theory (AILFT) analysis finds the <jats:italic>d<\/jats:italic>\n                  <jats:sub>\n                     <jats:italic>xy<\/jats:italic>\n                  <\/jats:sub> orbital to be stabilized relative to the <jats:italic>d<\/jats:italic>\n                  <jats:sub>\n                     <jats:italic>xz<\/jats:italic>\n                  <\/jats:sub> and <jats:italic>d<\/jats:italic>\n                  <jats:sub>\n                     <jats:italic>yz<\/jats:italic>\n                  <\/jats:sub> orbitals, thus providing the intuitive explanation for the presence of a negative zero-field splitting parameter, <jats:italic>D<\/jats:italic>, from coupling and thus mixing of <jats:italic>d<\/jats:italic>\n                  <jats:sub>\n                     <jats:italic>xy<\/jats:italic>\n                  <\/jats:sub> and d_{x^2 - y^2}. Experimental <jats:italic>d<\/jats:italic>-orbital populations support this interpretation, showing in addition that the metal\u2013ligand covalency is larger for Br-ligated <jats:bold>2<\/jats:bold> than for Cl-ligated <jats:bold>1<\/jats:bold>.<\/jats:p>","DOI":"10.1107\/s2052252521008290","type":"journal-article","created":{"date-parts":[[2021,8,31]],"date-time":"2021-08-31T15:20:46Z","timestamp":1630423246000},"page":"833-841","update-policy":"https:\/\/doi.org\/10.1107\/cm_01","source":"Crossref","is-referenced-by-count":6,"title":["Quantifying magnetic anisotropy using X-ray and neutron diffraction"],"prefix":"10.1107","volume":"8","author":[{"given":"Emil Andreasen","family":"Klahn","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emil","family":"Damgaard-M\u00f8ller","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4583-3746","authenticated-orcid":true,"given":"Lennard","family":"Krause","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2398-2652","authenticated-orcid":true,"given":"Iurii","family":"Kibalin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2763-468X","authenticated-orcid":true,"given":"Arsen","family":"Gukasov","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8536-4644","authenticated-orcid":true,"given":"Shalini","family":"Tripathi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abinash","family":"Swain","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9012-743X","authenticated-orcid":true,"given":"Maheswaran","family":"Shanmugam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6492-7962","authenticated-orcid":true,"given":"Jacob","family":"Overgaard","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"329","published-online":{"date-parts":[[2021,9,1]]},"reference":[{"key":"lt5038_bb1","unstructured":"Abragam, A. & Bleaney, B. 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