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Issue 28, 2016
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Disorder and polymorphism in Cu(II)-polyoxometalate complexes: [Cu1.5(H2O)7.5PW12O40]·4.75H2O, cis- & trans-[Cu2(H2O)10SiW12O40]·6H2O

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Three highly crystalline Cu(II)-polyoxometalate (POM) complexes, [Cu1.5(H2O)7.5PW12O40]·4.75H2O and cis- and trans-[Cu2(H2O)10SiW12O40]·6H2O, were successfully synthesized and characterized by single crystal and powder X-ray diffraction as well as thermogravimetric analysis. All complexes feature octahedrally coordinated, Jahn–Teller-distorted CuII centres, which are coordinated by one terminal oxygen atom of the POM anion and five water molecules. The crystal structure of [Cu1.5(H2O)7.5PW12O40]·4.75H2O, reveals four-fold disorder at one of the two Cu-sites, whereas [Cu2(H2O)10SiW12O40]·6H2O crystallizes in two fully-ordered polymorphic forms: a monoclinic structure containing an angled cis configuration of the Cu-POM-Cu molecule and a triclinic structure containing a linear trans configuration. Density functional theory (DFT) calculations show that the cis polymorph of [Cu2(H2O)10SiW12O40]·6H2O is more stable than the trans form by about 30 kJ mol−1.

Graphical abstract: Disorder and polymorphism in Cu(ii)-polyoxometalate complexes: [Cu1.5(H2O)7.5PW12O40]·4.75H2O, cis- & trans-[Cu2(H2O)10SiW12O40]·6H2O

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The article was received on 26 Oct 2015, accepted on 12 May 2016 and first published on 19 May 2016

Article type: Paper
DOI: 10.1039/C5CE02088C
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Citation: CrystEngComm, 2016,18, 5327-5332

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    Disorder and polymorphism in Cu(II)-polyoxometalate complexes: [Cu1.5(H2O)7.5PW12O40]·4.75H2O, cis- & trans-[Cu2(H2O)10SiW12O40]·6H2O

    S. R. Bajpe, S. Henke, J. Lee, P. D. Bristowe and A. K. Cheetham, CrystEngComm, 2016, 18, 5327
    DOI: 10.1039/C5CE02088C

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