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High‐Spin‐ and Low‐Spin‐State Structures of [Fe(chloroethyltetrazole) 6 ](ClO 4 ) 2 from Synchrotron Powder Diffraction Data
Author(s) -
Dova Eva,
Peschar René,
Sakata Makoto,
Kato Kenichi,
Schenk Henk
Publication year - 2006
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200501594
Subject(s) - spin crossover , synchrotron , powder diffraction , rietveld refinement , diffraction , materials science , crystallography , spin (aerodynamics) , x ray crystallography , spin states , spin transition , crystal structure , phase (matter) , atmospheric temperature range , condensed matter physics , chemistry , physics , thermodynamics , optics , organic chemistry
The spin‐crossover complex [Fe(teec) 6 ](ClO 4 ) 2 (teec = chloroethyltetrazole) exhibits a 50 % incomplete spin crossover in the temperature range 300–30 K. Time‐resolved synchrotron powder diffraction experiments have been carried out to elucidate its structural behavior. We report crystal structure models of this material at 300 K (high spin) and 90 K (low spin), as solved from synchrotron powder diffraction data by using Genetic Algorithm and Parallel Tempering techniques and refined with Rietveld refinement. During short synchrotron powder diffraction experiments (five minutes duration) two distinguishable lattices were observed the quantities of which vary with temperature. The implication of this phenomenon, that is interpreted as a structural phase transition associated with the high‐to‐low spin crossover, and the structural characteristics of the high‐spin and low‐spin models are discussed in relation to other compounds showing a similar type of spin‐crossover behavior.