Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C-74 center dot Co(octaethylporphyrin)center dot 2C(6)H(6)

Friese K; Panthofer M; Wu G; Jansen M

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Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C-74 center dot Co(octaethylporphyrin)center dot 2C(6)H(6)

机译：以Ba @ C-74中心点Co（八乙基卟啉）中心点2C（6）H（6）为例的内衬富勒烯结构确定策略

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The structure determination of endohedral fullerenes is complicated because of the high degree of disorder which may affect the different structural components, e.g. the endohedral atom/molecule, the fullerene cage and solvent molecules. Even worse, the data-to-parameter ratio and, in particular, the scattering power is low. Different strategies are employed to deal with these problems. The observed fraction of the reciprocal lattice may be increased by means of synchrotron diffraction studies. The number of parameters may be reduced by applying rigid-body refinement strategies and by restricting the displacement parameters in the framework of the TLS approach. In the first section, we will give a short overview of the structure determinations of endohedral fullerenes from single-crystal data and discuss the severe problems one may encounter. Then we will give an example of a successful structure analysis of a metal-containing endohedral fullerene, i.e. Ba@C-74.Co(OEP).2C(6)H(6) (OEP = octaethylporphyrin). Several strategies of refinement, beyond the black box level, have been checked and compared, e.g. TLS, split-atom models, twin and single crystal models, anharmonic displacement parameters, and rigid-body models.

机译：内衬富勒烯的结构确定是复杂的，因为高度的无序性可能影响不同的结构成分，例如：内膜原子/分子，富勒烯笼和溶剂分子。更糟的是，数据参数比，尤其是散射功率低。采用不同的策略来解决这些问题。倒数晶格的观察分数可以通过同步加速器衍射研究来增加。可通过应用刚体细化策略并通过在TLS方法的框架内限制位移参数来减少参数的数量。在第一部分中，我们将简要介绍根据单晶数据确定内嵌富勒烯的结构，并讨论人们可能遇到的严重问题。然后我们将给出一个成功的结构分析实例，该结构分析了含金属的内面富勒烯，即Ba@C-74.Co（OEP）.2C（6）H（6）（OEP =八乙基卟啉）。已检查并比较了黑匣子级别以外的几种优化策略，例如TLS，分裂原子模型，双晶和单晶模型，非谐位移参数和刚体模型。

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《Acta Crystallographica, Section B. Structural Science》 |2004年第5期|共8页
作者
Friese K; Panthofer M; Wu G; Jansen M;
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正文语种 eng
中图分类晶体学;
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CRYSTALLOGRAPHIC CHARACTERIZATION; SC3N-AT-C-80; CRYSTALS; ORDER;

机译：结晶学特征;SC3N-AT-C-80;晶体;订购;

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1. Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C-74 center dot Co(octaethylporphyrin)center dot 2C(6)H(6) [J] . Friese K, Panthofer M, Wu G, Acta Crystallographica, Section B. Structural Science . 2004,第5期

机译：以Ba @ C-74中心点Co（八乙基卟啉）中心点2C（6）H（6）为例的内衬富勒烯结构确定策略
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Strategies for the structure determination of endohedral fullerenes applied to the example of Ba@C-74 center dot Co(octaethylporphyrin)center dot 2C(6)H(6)

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