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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

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IMPACT FACTOR 2016: 3.179

CiteScore 2016: 3.30

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Source Normalized Impact per Paper (SNIP) 2016: 2.592

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Volume 225, Issue 12 (Dec 2010)


MIL-53(Fe): a good example to illustrate the power of powder diffraction in the field of MOFs

Nathalie Guillou / R. I. Walton
  • 1 University of Warwick, Department of Chemistry, CV47AL Coventry, Großbritannien
/ F. Millange
  • 2 Université de Versailles St-Quentin-en-Yveslines, Institut Lavoisier, Versailles, Frankreich
Published Online: 2010-10-27 | DOI: https://doi.org/10.1524/zkri.2010.1353


The field of “Metal-Organic Frameworks” (MOFs) has grown exponentially, giving rise to nanoporous materials with promising applications in gas storage, molecular separation or catalysis. Despite the use of solvothermal synthesis, some MOFs can be obtained only as polycrystalline samples and in those cases, powder diffraction is essential to characterize them. Herein, the nanoporous iron(III) terephthalate MIL-53(Fe), has been chosen to illustrate the power of powder diffraction in the field of MOFs. Its structure can be described as a one-dimensional channel system made up of trans-linked Fe octahedra, crosslinked by the bidentate dicarboxylate. Powder diffraction has been used to solve the structures of two MIL-53(Fe) samples obtained with and without fluorine. Differences between the two structural models concern the occluded water molecules which are ordered in absence of fluorine and disordered in the other case. MIL-53(Fe) shows reversible dehydration-hydration behaviour, via a metastable anhydrous phase, yielding an anhydrous phase with reduced porosity compared to its chromium analogue. Finally, sorption of organic molecules (benzene, benzoquinone, pyridine and 2,6-lutidine) in MIL-53(Fe), stud ied by using powder diffraction data in order to understand the nature of the host-guest interactions, is discussed.

Keywords: Porous solids; Metal-organic frameworks; X-ray powder diffraction; Breathing effect; Sorption

About the article

* Correspondence address: Université de Versailles St-Quentin-en-Yvelines, Institut Lavoisier, 45 Avenue des Etats-Unis, UMR CNRS 8180, 78035 Versailles, Frankreich,

Published Online: 2010-10-27

Published in Print: 2010-12-01

Citation Information: Zeitschrift für Kristallographie Crystalline Materials, ISSN (Print) 0044-2968, DOI: https://doi.org/10.1524/zkri.2010.1353.

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