title: Spins on a curved surface: an Fe(III)14 ferracalixarene.
abstract: The synthesis of the high-nuclearity Fe(III)14 coordination cluster [Fe14(μ3-O)6(μ3-OH)4(μ-OH)3Cl11(dea)4(Hdea)3]Cl·H2O·27MeCN (1) is reported (in which deaH2 = diethanolamine). X-ray crystallographic analysis revealed that compound 1 crystallises in the cubic space group Im3 with Z = 24 and 8 independent Fe centres. Unusually for an Fe(III) coordination cluster, the Fe(III) centres in 1 adopt a range of 4, 5 and 6 coordinate geometries. Complex 1 presents a ferracalixarene topology which can be described in terms of a "half tennis ball" structure and binds a chloride anion guest via multiple hydrogen bonds. The curvature in the structure induced by this topology affects the overall spin structure. A ground spin state of S = 7 is proposed using a combination of magnetic susceptibility data and density functional theory (DFT) calculations.
authors.affiliation: Institute of Inorganic Chemistry, Karlsruhe Institute of Technology, Engesserstr. 15, D-76131 Karlsruhe, Germany. annie.powell@kit.edu
authors.forename: Ayuk M
authors.initials: AM
authors.lastname: Ako
authors.forename: Yanhua
authors.initials: Y
authors.lastname: Lan
authors.forename: Valeriu
authors.initials: V
authors.lastname: Mereacre
authors.forename: Eliseo
authors.initials: E
authors.lastname: Ruiz
authors.forename: Daniel
authors.initials: D
authors.lastname: Aravena
authors.forename: Christopher E
authors.initials: CE
authors.lastname: Anson
authors.forename: Annie K
authors.initials: AK
authors.lastname: Powell
mesh_terms: D047250:Calixarenes / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005290:Ferric Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D013499:Surface Properties; D013696:Temperature
chemical_list: D005290:Ferric Compounds; D047250:Calixarenes