A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant conformational flexibility

Pan ZG; Cheung EY; Harris KDM; Constable EC; Housecroft CE

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A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant conformational flexibility

机译：从粉末X射线衍射数据确定直接空间结构的案例研究：发现具有显着构象柔性的有机分子的水合物结构

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The structure of the monohydrate crystalline phase of 3,5-bis((3,4,5-trimethoxybenzyl)oxy)benzyl alcohol has been determined directly from powder X-ray diffraction data using the direct-space genetic algorithm technique for structure solution followed by Rietveld refinement. This work raises several issues of a general nature concerning the assessment of results obtained in the structure determination of organic molecular solids from powder X-ray diffraction data and serves as a case study that may find wider relevance in this field.

机译：3,5-双（（3,4,5-三甲氧基苄基）氧基）苄醇的一水合物结晶相的结构已使用直接空间遗传算法技术直接从粉末X射线衍射数据确定由Rietveld精制而成。这项工作提出了一些有关从粉末X射线衍射数据中确定有机分子固体的结构所获得的结果进行评估的一般性问题，并作为一个案例研究，可能在该领域具有更广泛的意义。

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来源
《Crystal growth & design》 |2005年第6期|共7页
作者
Pan ZG; Cheung EY; Harris KDM; Constable EC; Housecroft CE;
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正文语种 eng
中图分类晶体学;
关键词
HYDROGEN-BONDING ARRANGEMENT; GENETIC ALGORITHM; SOLID TRIPHENYLMETHANOL; UNIT-CELL; REFINEMENT; DYNAMICS;

机译：氢键排列;遗传算法;固体三苯甲醇;单元电池;精炼;动力学;

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1. A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant conformational flexibility [J] . Pan ZG, Cheung EY, Harris KDM, Crystal growth & design . 2005,第6期

机译：从粉末X射线衍射数据确定直接空间结构的案例研究：发现具有显着构象柔性的有机分子的水合物结构
2. Challenges in Direct-Space Structure Determination from Powder Diffraction Data: A Molecular Material with Four Independent Molecules in the Asymmetric Unit [J] . David Albesa-Jove, Benson M. Kariuki, Simon J. Kitchin, Chemphyschem: A European journal of chemical physics and physical chemistry . 2004,第3期

机译：从粉末衍射数据确定直接空间结构中的挑战：不对称单元中具有四个独立分子的分子材料
3. Structure determination from powder X-ray diffraction data of a new polymorph of a high-density organic hydrate material, with an assessment of hydrogen-bond disorder by Rietveld refinement [J] . Lim G.K., Fujii K., Harris K.D.M., Crystal growth & design . 2011,第12期

机译：根据粉末X射线衍射数据确定高密度有机水合物材料新型多晶型物的结构，并通过Rietveld精制评估氢键无序
4. Crystal Structure Determination from X-Ray Powder Diffraction Data [C] . Maryjane Tremayne NATO Advanced Study Institute on Engineering of Crystalline Materials Properties: State of the Art in Modeling, Design and Applications. New Materials for better Defence and Security . 2008

机译：X射线粉末衍射数据的晶体结构测定
5. Software development for the elucidation of crystal structures from X-ray powder diffraction data. [D] . Padgett, Clifford Wayne. 2002

机译：用于从X射线粉末衍射数据阐明晶体结构的软件开发。
6. Determination of a complex crystal structure in the absence of single crystals: analysis of powder X-ray diffraction data guided by solid-state NMR and periodic DFT calculations reveals a new 2′-deoxyguanosine structural motif [O] . Colan E. Hughes, G. N. Manjunatha Reddy, Stefano Masiero, 2017

机译：在没有单晶的情况下确定复杂的晶体结构：在固态NMR和定期DFT计算的指导下对粉末X射线衍射数据进行分析揭示了新的2-脱氧鸟苷结构基序
7. A Case Study in Direct-Space Structure Determination from Powder X-ray Diffraction Data: Finding the Hydrate Structure of an Organic Molecule with Significant Conformational Flexibility [O] . -1

机译：粉末X射线衍射数据直接空间结构测定的案例研究：具有显着构象灵活性的有机分子的水合物结构

A case study in direct-space structure determination from powder X-ray diffraction data: Finding the hydrate structure of an organic molecule with significant conformational flexibility

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