晶体数据审稿意见-溶剂挤压SQUEEZE程序的参考文献

DJ_Tokyo

晶体数据审稿意见-溶剂挤压SQUEEZE程序的参考文献

审稿意见：

We see from the CIF that the SQUEEZE programwas used to remove the contributions of disordered solvent but we are nowheretold about this in text or ESI material, and we should have been told aboutthis. The authors have appended the CIF format output from PLATON (generated asplaton.sqf) to the CIF from which we see that the contributions of some 227electrons were removed from the unit-cell contents of the toluene complex.Reference 48 is not an adequate PLATON reference.

We should also be explicitly told what (andthe amount of) disordered solvent that was removed from the unit cell by theSQUEEZE process in the text of the revised CIF and manuscript. A reference tothe SQUEEZE process should be in the reference list: Spek, A. L. (2015). ActaCryst. C71, 9–18.

大意：

我们从CIF[1]中看到，SQUEEZE[2]程序被用来去除无序溶剂的贡献，但我们在文本或电子支持材料中没有被告知这一点，我们应当被告知这件事。作者将PLATON[3]的CIF格式输出（生成为platon.sqf）附加到CIF中，从中我们可以看到，甲苯络合物的晶胞内容物中去除了约227个电子的贡献。参考文献48不是一个合格的PLATON参考文献。

在修订后的CIF和手稿文本中，我们还应该明确被告知通过SQUEEZE过程从晶胞中去除的无序溶剂的种类（和数量）。参考列表中应提及SQUEEZE过程：Spek, A. L. (2015). Acta Cryst. C71, 9–18。

视频讲解请参阅：

晶体数据审稿意见-溶剂挤压SQUEEZE程序的参考文献：https://www.bilibili.com/video/BV1yfKNe8E53

参考文献

[1]    (a) Hall, S. R.;Allen, F. H. Brown, I. D. The Crystallographic Information File (CIF): A NewStandard Archive File for Crystallography. ActaCryst. 1991, A47, 655–685. DOI:10.1107/S010876739101067X. (b) Hall, S. R. The STAR File: A New Formatfor Electronic Data Transfer and Archiving. J.Chem. Inf. Comput. Sci. 1991, 31, 326–333. DOI:10.1021/ci00002a020. (c) Hall, S. R.; Spadaccini, N. The STAR File:Detailed Specifications. J. Chem. Inf.Comput. Sci. 1994, 34, 505–508. DOI:10.1021/ci00019a005.

[2]    Spek, A. L. PLATON SQUEEZE: A Tool for theCalculation of the Disordered Solvent Contribution to the Calculated StructureFactors. Acta Cryst. 2015, C71, 9–18. DOI:10.1107/S2053229614024929.

[3]    (a) Spek, A. L. Single-CrystalStructure Validation with the Program 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.

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。