相关软件或概念:Olex2[1] (Version: Olex2-1.5); SHELXL[2] (Version: SHELXL-2019/3); PLATON[3] (Version: 241123) ▲图1 B级警报PLAT430 查看O4(ArPO32–中的一个氧原子)及其周围环境,如图2所示。 ▲图2 触发B级警报PLAT430的结构片段(对称码:i:+X,3/2-Y,1/2+Z; ii:1-X,1-Y,2-Z; iii:1-X,-1/2+Y,3/2-Z) 该结构电荷已平衡,从图2可知,O4和O4ii之间没有氢原子(电子云图也显示不存在氢原子),但O4和O4ii之间的距离2.813 Å触发了B级警报PLAT430,这当然不能用DFIX指令或者DANG指令等来限制其距离以消除PLAT430(实际上这样做会触发其他警报),这个只需要解释说明一下即可(实际上不做解释说明也行,因为一看结构就知道是怎么回事),因为O4、O4ii、Eu1i和Eu1iii形成的四元环拉近了O4和O4ii之间的距离从而触发了B级警报PLAT430,如图3所示。 ▲图3 B级警报PLAT430的解释说明 参考文献 [1]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. [2](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. [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. 如需PDF文档,请从以下链接下载: 通过网盘分享的文件:无法消除的B级警报PLAT430案例3.pdf
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