Low-spin state structure of [Fe(chloroethyltetrazole)6](BF4)2 obtained from synchrotron powder diffraction data.
Low-spin state structure of [Fe(chloroethyltetrazole)6](BF4)2 obtained from synchrotron powder diffraction data.
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DOI：
10.1002/chem.200500036
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发表时间：
2005-10
期刊：
影响因子：
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通讯作者：
E. Dova;R. Peschar;M. Takata;E. Nishibori;H. Schenk;A. Stassen;J. Haasnoot
中科院分区：
文献类型：
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作者：
E. Dova;R. Peschar;M. Takata;E. Nishibori;H. Schenk;A. Stassen;J. Haasnoot
配合物[Fe（teec）6]（BF 4）2（teec =氯乙基四唑）在300-90 K温度范围内表现出两步完全的自旋交叉转变。在此温度范围内进行了时间分辨同步辐射粉末衍射实验，并利用平行回火技术从粉末图案中获得了晶体结构模型。在这些模型中，90 K下的低自旋态结构已通过Rietveld细化得到完全细化。它的结构特征进行了讨论，在有关的高自旋态模型和其他自旋交叉化合物。该复合物显示出显著的各向异性晶胞参数收缩，这取决于所施加的冷却速率。此外，可能的重要影响的自旋交叉行为的解释方面的结构变化进行了讨论。
The complex [Fe(teec)6](BF4)2 (teec = chloroethyltetrazole) shows a two-step complete spin-crossover transition in the temperature range 300-90 K. Time-resolved synchrotron powder diffraction experiments have been carried out in this temperature range, and crystal structure models have been obtained from the powder patterns by using the parallel tempering technique. Of these models, the low-spin state structure at 90 K has been refined completely with Rietveld refinement. Its structural characteristics are discussed in relation to the high-spin state model and other spin-crossover compounds. The complex shows a remarkable anisotropic unit-cell parameter contraction that is dependent on the applied cooling rate. In addition, the possible important implications for the interpretation of spin-crossover behavior in terms of structural changes are discussed.