Acta Cryst. (2006). B62, 790-797 [ doi:10.1107/S0108768106025791 ]
Abstract: The syntheses and structure determinations by means of single-crystal X-ray diffraction of commensurate (C6H14N2)2[Mo8O26]·4H2O and incommensurate (C6H14N2)2[Mo8O26]·4.66H2O, two new organic-inorganic hybrid compounds based on polyoxomolybdates and differing in their solvent content, are reported. Given the important disorder observed in the latter compound, only a combination of non-harmonic waves, crenel functions and TLS tensors offered a good modelling of the structure. (C6H14N2)2[Mo8O26].nH2O results from the self-assembly of [Mo8O26]4- anionic chains, C6H14N22+ (H2DABCO2+) cations and water molecules. The [Mo8O26]4- chain is built from ![[gamma]](/logos/entities/gamma_rmgif.gif)
-[Mo8O28]8- octamolybdate clusters, connected to each other through corner sharing. In both compounds, the [Mo8O26]4- chains are separated, in a similar way, by the H2DABCO2+ subunits, acting as charge-compensating cations, and by the water molecules. The orientation of the H2DABCO2+ cations is shown to be different from what has been observed previously in monoclinic (H2DABCO)2[Mo8O26]·4H2O, and therefore to give a different network of hydrogen bonds.
Keywords: organic-inorganic hybrid materials; polyoxomolybdates; single-crystal X-ray structure determination; aperiodic structures; crenel functions.
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