CheckCIF-C级警报PLAT245处理案例

DJ_Tokyo

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

案例来源：New J. Chem. 2018, 42, 1673–1681.

DOI：10.1039/C7NJ03799F

CCDC：1555510

在视频“氢原子无序示例1(甲基氢)：https://www.bilibili.com/video/BV1UJ4m1Y721”和推文“氢原子无序示例1(甲基氢)”中对CCDC 1555510的一个甲基的氢原子做了二组分无序处理，然后就出现了如图1所示的C级警报PLAT245（参阅推文“CheckCIF-PLAT245”）。

▲图1 C级警报PLAT245

无序的第二组分氢原子的Uiso是自由精修的，结果H14E和H14F的Uiso小于其母原子C14的Ueq了，如图2所示，故而触发了C级警报PLAT245。

▲图2 氢原子的Uiso

一般氢原子的Uiso设为其母原子Ueq的1.2倍或1.5倍，用–1.2或–1.5表示，如图2中第一组分氢原子的Uiso（–1.50000），只需要把第二组分氢原子的Uiso改为–1.50000即可，如图3所示。

▲图3 修改氢原子的Uiso

点击OK保存后，精修，即可消除该C级警报PLAT245，如图4所示。

▲图4 修改氢原子Uiso的结果

视频操作演示：

CheckCIF-C级警报PLAT245案例1：https://www.bilibili.com/video/BV1hW421N7Qd

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.

[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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