CheckCIF-无法消除的A级警报PLAT307

DJ_Tokyo

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

案例来源：Angew. Chem. Int. Ed. 2018, 57, 15359–15363.

DOI：10.1002/anie.201807180

CCDC：1850710

CCDC1850710的验证报告显示有A级警报PLAT307（参阅推文“CheckCIF-PLAT307”），如图1所示。

▲图1 A级警报PLAT307

该警报认为结构中的Co1是孤立的原子，实际上Co1并非是孤立的原子，其周围有与之存在相互作用的原子，如图2所示。

▲图2 Co1周围原子

只不过这些原子均为无序组分，如图3所示。

▲图3 无序单独组分

然而CheckCIF/PLATON系统不知为何将该Co1当作了孤立原子并发布A级警报PLAT307，因此也只好对此进行事实描述当作RESPONSE，如图4所示。

▲图4 解释说明

相关视频：

CheckCIF-无法消除的A级警报PLAT307：https://www.bilibili.com/video/BV1Rx4y1k7x3

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.

[4](a) Allen, F. H. The Cambridge Structural Database: a quarter of a millioncrystal structures and rising. ActaCryst. 2002, B58, 380–388. (b) Allen, F. H. TheCambridge Structural Database: a quarter of a million crystal structures andrising. Acta Cryst. 2016, B72, 171–179.

[5](a) Hall, S. R.; Allen, F. H. Brown, I. D. The Crystallographic InformationFile (CIF): a New Standard Archive File for Crystallography. Acta Cryst. 1991, A47, 655–685. (b)Hall, S. R. The STAR File: A New Format for Electronic Data Transfer andArchiving. J. Chem. Inf. Comput. Sci.1991, 31, 326–333. (c) Hall, S. R.; Spadaccini, N. The STAR File:Detailed Specifications. J. Chem. Inf.Comput. Sci. 1994, 34, 505–508.

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