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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Diffuse scattering and short-range order in uranium iodine phthalocyanine [U1-xPc2]I2-y and the X-ray structure analysis of crystals with diffuse superstructure reflections
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Diffuse scattering and short-range order in uranium iodine phthalocyanine [U1-xPc2]I2-y and the X-ray structure analysis of crystals with diffuse superstructure reflections

机译：铀碘酞菁[U1-xPc2] I2-y的扩散散射和短程有序以及具有漫反射超结构反射的晶体的X射线结构分析

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摘要

Crystals of uranium iodine phthalocyanine present an example of a disordered commensurate modulated structure of the intergrowth type. The short-range order of both uranium ions and iodine chains [I-3(-)](n) has been analysed by Reverse Monte Carlo (RMC) simulation of X-ray diffuse scattering. The diffraction pattern of uranium iodine phthalocyanine contains diffuse superstructure reflections. In the routine crystal structure analysis diffuse superstructure reflections may be either omitted or measured and classified along with other Bragg reflections. The crystal structure of uranium iodine phthalocyanine is an example of such ambiguity. The crystal structures of two specimens of [U1-xPc2] I2-y with slightly different composition have been published in the literature with different space groups and unit cells. We have shown that the structure of both specimens differs only in the degree of short-range order and is isostructural with [YbPc2] I-2. We have also shown that while the omission of diffuse reflections results in the average crystal structure, the treatment of these reflections as normal Bragg reflections is incorrect and produces the structure averaged over a limited small range. [References: 10]
机译：铀碘酞菁晶体是共生型无序的相应调制结构的一个例子。铀离子和碘链[I-3（-）]（n）的短程顺序已通过X射线漫散射的反向蒙特卡罗（RMC）模拟进行了分析。铀碘酞菁的衍射图包含上层结构漫反射。在常规的晶体结构分析中，可以忽略或测量漫反射的上层结构反射，并将其与其他布拉格反射一起进行分类。铀碘酞菁的晶体结构就是这种歧义的一个例子。文献中已经公开了两个[U1-xPc2] I2-y标本的晶体结构，它们的晶体结构略有不同，但它们具有不同的空间群和单位晶胞。我们已经表明，两个标本的结构仅在短程有序度上有所不同，并且与[YbPc2] I-2是同构的。我们还表明，尽管省略了漫反射，但会导致平均晶体结构，但是将这些反射作为常规布拉格反射进行处理是不正确的，并且会在有限的小范围内平均化结构。 [参考：10]

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