溶剂遮掩或挤压导致B级警报PLAT420如何解释

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溶剂遮掩或挤压导致B级警报PLAT420如何解释

最近，B站有小伙伴留言如图1所示问题。

▲图1 问题描述

如果是溶剂无序严重，难以建模，迫不得已使用溶剂遮掩或溶剂挤压，则可添加如下解释：

使用PLATON[1]中的PLATONSQUEEZE[2]进行溶剂挤压（squeeze）的情况：

The solvent molecules are highly disordered,which supposed to form hydrogen bond with these molecules have been removed bythe PLATON SQUEEZE routine in the PLATON software package.

使用Olex2[3]中的SolventMask[4]进行溶剂遮掩（mask）的情况：

The solvent molecules are highly disordered,which supposed to form hydrogen bond with these molecules have been removed bythe Solvent Mask routine in the Olex2 software package.

其他类似解释可参阅推文“CheckCIF-PLAT420”中的文献案例。

视频讲解请参阅：

溶剂遮掩或挤压导致B级警报PLAT420如何解释：https://www.bilibili.com/video/BV1pzCjYYEbJ

参考文献

[1]    (a) Spek, A. L. Single-Crystal Structure Validation with theProgram PLATON. J. Appl. Cryst. 2003, 36, 7–13. DOI: 10.1107/S0021889802022112. (b) Spek, A. L. StructureValidation in Chemical Crystallography. ActaCryst. 2009, D65, 148–155. DOI: 10.1107/S090744490804362X. (c) Spek, A. L. What Makes aCrystal Structure Report Valid? Inorg.Chim. Acta 2018, 470, 232–237. DOI:10.1016/j.ica.2017.04.036. (d) Spek, A. L. checkCIFValidation ALERTS: What They Mean and How to Respond. Acta Cryst. 2020, E76, 1–11. DOI: 10.1107/S2056989019016244.

[2]    Spek, A. L. PLATON SQUEEZE: A Tool for the Calculation of the DisorderedSolvent Contribution to the Calculated Structure Factors. Acta Cryst. 2015, C71, 9–18. DOI: 10.1107/S2053229614024929.

[3]    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. DOI:10.1107/S0021889808042726.

[4]    Spek, A. L.; van der Sluis, P. BYPASS: An Effective Method for theRefinement of Crystal Structures Containing Disordered Solvent Regions. Acta Cryst.1990, A46, 194–201. DOI:10.1107/S0108767389011189.

声明：本文仅代表个人观点，笔者学识有限，资料整理过程中可能存在疏漏错误，请不吝指正。

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