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tgzxzqj

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[求助] 粉末衍射数据解析晶体结构 已有1人参与

附件为粉末衍射数据,晶体纯度99%,可能结构为其同分异构体,必含元素种类:C/H/O/CL,感谢大佬们应助粉末衍射数据解析晶体结构
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ccchenzl

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2楼2026-04-15 18:32:24
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rlafite

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【答案】应助回帖

感谢参与,应助指数 +1
Try EXPO2014
https://www.ba.ic.cnr.it/softwareic/expo2014/
EXPO2014 is able to solve crystal structures by powder diffraction data by using reciprocal as well as direct space methods. It is able to carry out the full pathway of the solution process: indexing, space group determination, estimation of the integrated intensities, ab-initio and non ab-initio structure solution, Rietveld refinement. With respect to the previous version, EXPO2014 has been enriched with new powerful computing tools for enhancing the structure solution process, e.g.:

The ALLTRIALS procedure for processing more sets of phases.
The covariance principle based completion method (COVMAP) for structure model optimization.
The RAndom Model based Method (RAMM) for structure solution in reciprocal space.
Hybrid Big Bang-Big Crunch approach for structure solution in direct space.
The EXPO2014 graphical interface has been optimized further on and made very user friendly. A few screenshots of EXPO2014 are shown below.
3楼2026-04-16 03:34:19
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