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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Isostructural phase transition in the spin crossover compound [Fe(dpp)2(NCS)2] · py

Joachim Kusz* / Maciej Zubko1 / Andy Fitch2 / Philipp Gütlich3

1 University of Silesia, Institute of Physics, Katowice, Polen

2 European Synchrotron Radiation Facility, ESRF, Grenoble Cedex, Frankreich

3 Johannes-Gutenberg-Universität Mainz, Institut für Anorganische Chemie und Analytische C, Deutschland

* Correspondence address: University of Silesia, Institute of Physics, ul. Bankowa 12, 40-007 Katowice, Polen,

Citation Information: Zeitschrift für Kristallographie Crystalline Materials. Volume 226, Issue 7, Pages 576–584, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.2011.1377, April 2011

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The spin crossover complex [Fe(dpp)2(NCS)2] · py crystallises in the monoclinic P2/n space group with one guest pyridine molecule per iron complex and undergoes an isostructural phase transition near 100 K on cooling and around 155 K on heating. The space group does not change upon spin transition despite the occurrence of hysteresis with ca. 55 K width, which is clearly seen in the temperature dependence of the lattice parameters. These are highly anisotropic upon spin transition, and surprisingly the unit cell volume reduces only little (0.1%) upon spin transition from high spin to low spin phase. The differences between the high- and low-spin structures are discussed.

Keywords: Spin Crossover Complex; Isostructural Phase Transition; Fe(II)

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