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Four adducts were obtained with a 1:1 host\/guest stoichiometry. The compounds were studied by powder X\u2010ray diffraction (XRD), thermogravimetric analysis (TGA), <jats:sup>13<\/jats:sup>C{<jats:sup>1<\/jats:sup>H} CP\/MAS NMR and FTIR spectroscopy. A comparison of the experimental powder XRD data for the TRIMEB\/[CpMo(CO)<jats:sub>3<\/jats:sub>Cl] inclusion compound with reference patterns revealed that the crystal packing is very similar to that reported previously for a TRIMEB\/ethyl laurate inclusion compound. The unit\u2010cell parameters refined to <jats:italic>a<\/jats:italic> = 14.731, <jats:italic>b<\/jats:italic> = 22.476, <jats:italic>c<\/jats:italic> = 27.714 \u00c5 (volume = 9176.3 \u00c5<jats:sup>3<\/jats:sup>), and the space group was confirmed as <jats:italic>P<\/jats:italic>2<jats:sub>1<\/jats:sub>2<jats:sub>1<\/jats:sub>2<jats:sub>1<\/jats:sub>. A hypothetical structural model of the inclusion compound was subsequently obtained by global optimisation using simulated annealing. (\u00a9 Wiley\u2010VCH Verlag GmbH &amp; Co. 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