Structural studies of β-cyclodextrin and permethylated β-cyclodextrin inclusion compounds of cyclopentadienyl metal carbonyl complexes

[CpM(CO)(n)Cl] complexes with M = Fe (n = 2) and Mo (n = 3) have been immobilised in plain beta-cyclodextrin (beta-CD) and permethylated beta-CD (TRIMEB) by methods tailored according to the stabilities and solubilities of the individual components. Four adducts were obtained with a 1: 1 host/guest stoichiometry. The compounds were studied by powder X-ray diffraction (XRD), thermogravimetric analysis (TGA), C-13{H-1} CP/MAS NMR and FTIR spectroscopy. A comparison of the experimental powder XRD data for the TRIMEB/[CpMo(CO)(3)Cl] inclusion compound with reference patterns re-vealed that the crystal packing is very similar to that reported previously for a TRIMEB/ethyl laurate inclusion compound. The unit-cell parameters refined to a = 14.731, b = 22.476, C = 27.714 angstrom (volume = 9176.3 angstrom(3)), and the space group was confirmed as P2(1)2(1)2(1). A hypothetical structural model of the inclusion compound was subsequently obtained by global optimisation using simulated annealing.