晶体结构解析案例62(孪晶拆分)

DJ_Tokyo

相关软件或概念：APEX4[1] (Version 2021.4-1); Olex2[2] (Version: Olex2-1.5); PLATON[3] (Version: 60124); SHELXL[4] (Version: SHELXL-2019/3); SHELXT[5]

最近，贵州某高校友友求助处理一个晶体数据，如图1所示。

▲图1 晶体数据处理诉求

拿到数据如图2所示，R因子奇高，信噪比低，PLATON检查应该是孪晶。

▲图2 数据概况

后拿到原始数据（841个原始衍射图像sfrm文件，共637 MB），在APEX4中用CELL NOW进行孪晶拆分，最终得到勉强可用的数据结果，如图3所示。

▲图3 孪晶拆分结果

参考文献

[1]Bruker (2021). APEX4 (Version2021.4-1). Program for Data Collection onArea Detectors. Bruker AXS Inc., Madison, Wisconsin, USA.

[2]Dolomanov, O. V.; Bourhis, L. J.; Gildea, R. J.; Howard, J. A. K.; Puschmann,H. OLEX2: A complete structure solution,refinement and analysis program. J. Appl. Cryst. 2009, 42, 339–341.

[3] (a) Spek, A. L. Single-crystal structure validationwith the program PLATON. J. Appl.Cryst. 2003, 36, 7–13. (b) Spek,A. L. Structure validation in chemical crystallography. Acta Cryst. 2009, D65, 148–155. (c) Spek, A. L. What makes a crystal structure reportvalid? Inorg. Chim. Acta 2018, 470, 232–237. (d) Spek, A. L. checkCIFvalidation ALERTS: what they mean and how to respond. Acta Cryst. 2020, E76, 1–11.

[4](a) Sheldrick, G. M. SHELXL-2019/3, Program for Crystal Structure Refinement,University of Göttingen, Germany, 2019. (b) Sheldrick, G. M. A short history ofSHELX. Acta Cryst. 2008, A64, 112–122. (c) Sheldrick, G. M.Crystal structure refinement with SHELXL.Acta Cryst. 2015, C71, 3–8. (d)Lübben, J.; Wandtke, C. M.; Hübschle, C. B.; Ruf, M.; Sheldrick, G. M.;Dittrich, B. Aspherical scattering factors for SHELXL – model, implementation and application. Acta Cryst. 2019, A75, 50–62.

[5]Sheldrick, G. M. SHELXT – Integratedspace-group and crystal structure determination. Acta Cryst. 2015, A71, 3–8.

如需PDF文档，请从以下链接下载：

通过网盘分享的文件：晶体结构解析案例62(孪晶拆分).pdf

链接: https://pan.baidu.com/s/1k_tSfrufea09-SKdmnMpSw 提取码: 3ukq

--来自百度网盘超级会员v1的分享