title: Alkali metal ion complexes of functionalised calixarenes--competition between pendent arm and anion bonding to sodium.
abstract: Determination of the crystal structure of the acetonitrile inclusate of the complex formed between sodium trifluoromethanesulfonate (triflate, CF3SO3-) and the narrow-rim functionalised calix[4]arene, 5,11,17,23-tetra-tert-butyl-25,27-di(phenylmethoxy)-26,28-di(2'-methoxyethoxy)calix[4]arene, has shown, somewhat unexpectedly, that the diether pendent arms do not chelate the sodium cation, although coordination of all four phenolic oxygen atoms does draw the calixarene into a nearly symmetrical cone form, consistent with conclusions drawn earlier from solution 1H NMR data. Crystals of C64H80O6.NaO3S.CF3.CH3CN obtained from acetonitrile solvent are monoclinic, C2/c, a structure determination at 'low' temperature (153 K) resolving several difficulties encountered in earlier attempts to analyse data acquired at approximately 295 K, and indicative of an interesting temperature dependence of substituent and anion orientations.
authors.affiliation: Faculty des Sciences, Université de Bizerte, 7021 Zarzouna-Bizerte, Tunisia.
authors.forename: Rym
authors.initials: R
authors.lastname: Abidi
authors.forename: Lassaad
authors.initials: L
authors.lastname: Baklouti
authors.forename: Jack M
authors.initials: JM
authors.lastname: Harrowfield
authors.forename: Alexandre N
authors.initials: AN
authors.lastname: Sobolev
authors.forename: Jacques
authors.initials: J
authors.lastname: Vicens
authors.forename: Allan H
authors.initials: AH
authors.lastname: White
mesh_terms: D000838:Anions; D001667:Binding, Competitive; D047250:Calixarenes; D002412:Cations; D002625:Chemistry, Organic / Q000379:methods*; D007477:Ions / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010100:Oxygen / Q000378:metabolism; D011083:Polycyclic Compounds; D012964:Sodium / Q000737:chemistry*; D013696:Temperature; D014961:X-Ray Diffraction
chemical_list: D000838:Anions; D002412:Cations; D007477:Ions; D008670:Metals; D011083:Polycyclic Compounds; D047250:Calixarenes; D012964:Sodium; D010100:Oxygen