Structure cristalline du fluoroborate de tétraméthyltétrathiafulvalène (TMTTF)2BF4 á 100 K et á température ambiante
Structure cristalline du fluoroborate de tétraméthyltétrathiafulvalène (TMTTF)2BF4 á 100 K et á température ambiante
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氟硼酸盐四甲基硫富瓦烯 (TMTTF)2BF4 晶体结构 100 K 和环境温度
DOI：
10.1107/s0567740879005720
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发表时间：
1979
期刊：
影响因子：
--
通讯作者：
L. Giral
中科院分区：
文献类型：
--
作者：
J. Galigné;B. Liautard;S. Peytavin;G. Brun;M. Maurin;J. Fabre;E. Torreilles;L. Giral
有机导体(CloHI2S4)2.BF4，[(TMTTf)2-BF4]，MR=607.7，在室温下属于三斜晶系，空间群PI，其参数为：a=7.112(3)，b=7.468(3)，c=12.946(3)A，a=85.56(2)，fl=94.05(2)，)，=108.80(4)，V=648.5(8)flk3，Dx=1.556 mg m-3,100K：A=6.97(1)，B-7.49(1)，c=12.89(2)]k，a=85.6(1)，fl=93.2(1)，y=110.1(1)，V=6 2 9-0(3)A3，Dx=1.604 mg m-3。在自动衍射仪上分别采集了室温和100K下的2128和1708个反射强度。用傅立叶方法求解结构，并用最小二乘法进行修正，在两个温度下的最终R值分别为0.085和0.054。TMTTF单元几乎是永久性的，并沿a以3.55A(室温)或3.48A(100K)的伪平移重复。必须强调的一点是：由于TMTTF分子在结晶学上不等价，所以理论上存在双联体的可能性。氟硼酸根离子在对称性中心周围引起无序。具体的讨论主题是阴离子的位置无序的性质和大小，即使在低温下也是如此。
The organic conductor (CIoHI2S4) 2. BF4,[(TMTTF) 2-BF4], Mr= 607.7, crystallizes in the triclinic system, space group Pi, with the following parameters at room temperature: a= 7.112 (3), b= 7.468 (3), c= 12.946 (3) A, a= 85.56 (2), fl= 94.05 (2),),= 108.80 (4), V= 648.5 (8) flk3, Dx= 1.556 Mg m-3 and at 100 K: a= 6.97 (1), b--7.49 (1), c= 12.89 (2)] k, a= 85.6 (1), fl= 93.2 (1), y= 110.1 (1), V= 629-0 (3) A3, Dx= 1.604 Mg m-3. Intensities of 2128 and 1708 reflexions were collected on an automated diffractometer at room temperature and 100 K respec-tively. The structure was solved by Fourier methods and refined by least-squares calculations to final R values of 0.085 and 0.054 respectively at the two temperatures. The TMTTF units are nearly perpen-dicular to a and repeat by a pseudotranslation of 3.55 A (room temperature) or 3.48 A (100 K) along a. An important point has to be emphasized: the theoretical possibility of the existence of diads, as the TMTTF molecules are not crystallographically equivalent. The fluoroborate ions give rise to disorder around the symmetry center. Particular subjects of discussion are the nature and the magnitude of the positional disorder of the anions, even at low temperature.