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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Disorder in cyclodextrin clathrates: X-ray diffuse scattering analysis of alpha-cyclodextrin cyclopentanone hydrate
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Disorder in cyclodextrin clathrates: X-ray diffuse scattering analysis of alpha-cyclodextrin cyclopentanone hydrate

机译：环糊精包合物中的疾病：α-环糊精环戊酮水合物的X射线漫散射分析

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摘要

Most of the cyclodextrin clathrates display disorder, consequently the structure determination is often difficult to carry out. Previous studies by X-ray and neutron diffraction have shown that the alpha-cyclodextrin cyclopentanone hydrate crystallizes in a channel-like structure with hexagonal P6 symmetry. Two inclusion complexes were found in the asymmetric unit; there is an orientational disorder of the guest with six positions found in one host cavity, three in the other. In addition, certain host hydroxyl groups and water molecules were found to be disordered and their disorder was correlated with the guest disorder. In this paper we investigate X-ray diffuse scattering phenomena in order to go further in the interpretation of disorder. Complicated diffuse scattering patterns revealed a variety of disorder phenomena. Some were not shown by the average structure determination. The interpretation of the results (structure in domains, supercell and vacancies) helps to explain the rotational disorder of the guest and some observed strains of the averaged structure. The description of different microstructures may be of interest for crystal growth and inclusion chemistry.
机译：大多数环糊精包合物显示出紊乱，因此结构确定常常难以进行。先前通过X射线和中子衍射进行的研究表明，α-环糊精环戊酮水合物以六边形P6对称的通道状结构结晶。在不对称单元中发现了两个包合物。宾客有方向性障碍，在一个宿主腔中发现六个位置，在另一个宿主腔中发现三个。另外，发现某些宿主羟基和水分子是无序的，它们的无序与客体无序相关。在本文中，我们研究了X射线扩散散射现象，以便进一步解释疾病。复杂的漫散射模式揭示了多种无序现象。通过平均结构测定未显示一些。结果的解释（域，超级单元和空位中的结构）有助于解释来宾的旋转紊乱和一些观察到的平均结构应变。对于晶体生长和夹杂化学，不同微观结构的描述可能是令人感兴趣的。

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