Structural movies of the gradual spin-crossover in a molecular complex at various physical scales

The thermally induced Spin-CrossOver (SCO) undergone by the mononuclear iron(ii) complex [Fe(PM-AzA) (NCS) ] (PM = N-2'-pyridylmethylene, AzA = 4-(phenylazo)aniline) is fully pictured by a quasi-continuous structural determination all along the spin-state modification within the sample. This la...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016, Vol.18 (40), p.28307-28315
Main Authors: Lakhloufi, S, Lemée-Cailleau, M H, Chastanet, G, Rosa, P, Daro, N, Guionneau, P
Format: Article
Language:English
Subjects:
Chemical Sciences
Coordination chemistry
Diffraction
Displacement
Material chemistry
Mathematical analysis
Movements
Parameters
Physical chemistry
Temperature effects
X-rays
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Summary:The thermally induced Spin-CrossOver (SCO) undergone by the mononuclear iron(ii) complex [Fe(PM-AzA) (NCS) ] (PM = N-2'-pyridylmethylene, AzA = 4-(phenylazo)aniline) is fully pictured by a quasi-continuous structural determination all along the spin-state modification within the sample. This large scale multi-temperature Single-Crystal X-Ray Diffraction (SCXRD) investigation leads to making structural movies. The latter reveal or confirm some features of the SCO that are subsequently validated by the same systematic investigation performed on a zinc isostructural analogue complex. Notably, the continuous views of the temperature dependencies of the unit-cell parameters, the dilatation tensors, the metal coordination sphere geometry and the intermolecular distances confirm a few of the structure-property relationships already known for SCO materials. In parallel, the examination of the temperature dependencies of the atomic coordinates and the atomic displacement parameters reveals unexpected behaviours in this gradual SCO material such as antagonistic atomic movements due to the single SCO and the pure thermal effects.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp04987g