CheckCIF-B级警报PLAT342解决示例

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相关软件或概念：Olex2[1] (Version: Olex2-1.5); PLATON[2] (Version: 261023); SHELXL[3] (Version: SHELXL-2019/3)

最近，同单位某课题组老师求助处理一个数据，有一个B级警报PLAT342（参阅推文“CheckCIF-PLAT342”），如图1所示。

▲图1 B级警报PLAT342

该结构中的碳碳只有咪唑环中的碳碳键，该碳碳键显然太短，如图2所示。

▲图2 偏离正常键长的碳碳键

于是用DFIX指令限制其键长，即可消除上述B级警报PLAT342，如图3所示。

▲图3 碳碳键键长限制后的结果

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) 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.

[3](a) Sheldrick, G. M. SHELXL-2019/2, 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.

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