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piramid

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[资源] 无序精修

关于无序精修，很快见刊，用的上就推荐并引用吧（Chinese Journal of Structural Chemistry，DOI: 10.14102/j.cnki.0254-5861.2011-2494），全文见附件

Disordered Fragments of Chemical Structures Based on Single-crystal X-ray Diffraction

ABSTRACT： For the reported chemical structures, the disordered fragments of the structure acting as hosts
and guests are common and unmanageable for crystallographers. How to analyze and treat such disordered
assemblies is an important task for crystallographers. It is often difficult for some researchers to refine the
disordered structures, even to mechanically justify the refined consequence in the absence of expertise.
Herein, some examples of disorder refinements selected from the literature, including the disordered
assemblies of nitrate, perchlorate, alkyl, aromatic assemblies, and guest solvent molecules, are summarized
and discussed to provide practical advice for investigating the disorders for crystallographic researchers and
beginners. The refinement approach for these disordered assemblies is also discussed in detail, which is
helpful for crystallographers.

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附件 1 : Disordered_Fragments_of_Chemical_Structures_Based_on_Single-crystal_X-ray_Diffraction.pdf

2019-11-06 09:52:17, 2.15 M