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Solids were isolated and characterized by elemental and thermogravimetric analyses, powder X\u2010ray diffraction (XRD), and IR, Raman, and <jats:sup>13<\/jats:sup>C{<jats:sup>1<\/jats:sup>H} CP\/MAS NMR spectroscopy. Powder XRD indicated the presence of microcrystalline inclusion compounds with supramolecular structures that comprise \u03b2\u2010CD head\u2010to\u2010head dimers arranged into infinite channels. A small crop of single crystals of the inclusion compound <jats:bold>2<\/jats:bold> were obtained and analyzed by XRD. Despite diffraction being very poor above a resolution of around 1 \u00c5, the data could be indexed to the space group <jats:italic>P<\/jats:italic>1 (in agreement with powder XRD) and a reasonable structural model could be achieved when the asymmetric unit was composed of two directly located \u03b2\u2010CD hosts, 1.4 iron atoms, and a small fraction of iodide anions. By using these data as a starting point, DFT calculations were carried out and led to a model of the crystal structure that comprised 2:1 (host\/guest) and 2:2 adducts. The cytotoxic and antiproliferative activities of <jats:bold>1<\/jats:bold> and <jats:bold>2<\/jats:bold> were tested against the breast adenocarcinoma MDA\u2010MB\u2010231 and osteosarcoma MG\u201063 cell lines. Results indicate that both <jats:bold>1<\/jats:bold> and <jats:bold>2<\/jats:bold> are cytotoxic against the MDA\u2010MB\u2010231 line but exhibit negligible activity on the MG\u201063 line.<\/jats:p>","DOI":"10.1002\/ejic.201100657","type":"journal-article","created":{"date-parts":[[2011,9,15]],"date-time":"2011-09-15T12:41:17Z","timestamp":1316090477000},"page":"4955-4963","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Structural Studies and Cytotoxicity of Trimethyl(ferrocenylmethyl)ammonium Iodide Encapsulated in \u03b2\u2010Cyclodextrin"],"prefix":"10.1002","volume":"2011","author":[{"given":"Sofia M.","family":"Bruno","sequence":"first","affiliation":[]},{"given":"Jos\u00e9 A.","family":"Fernandes","sequence":"additional","affiliation":[]},{"given":"Joana","family":"Marques","sequence":"additional","affiliation":[]},{"given":"Sara C.","family":"Neto","sequence":"additional","affiliation":[]},{"given":"Paulo J.","family":"Ribeiro\u2010Claro","sequence":"additional","affiliation":[]},{"given":"Martyn","family":"Pillinger","sequence":"additional","affiliation":[]},{"given":"Filipe A. 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