CIF文件如何导出LIS文件

DJ_Tokyo

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CIF文件如何导出LIS文件

最近，小红书上有小伙伴发帖询问CIF[1]文件如何导出LIS文件，如图1所示。

                              

▲图1 问题描述

以Olex2 [2]内置结构Sucrose [3]为例，将其CIF文件sucrose.cif放在一个单独的文件夹（文件夹名称为“1”）中作为演示案例，如图2所示。

▲图2 演示案例CIF文件

用Olex2打开该CIF文件，如图3所示。

▲图3 Olex2打开桌面文件夹1中的sucrose.cif文件

然后点击Olex2右上角调用PLATON [4]程序的图标，如图4红色箭头所示。

▲图4 Olex2中调用PLATON程序的图标

在PLATON程序主界面第二列（GEOM-CALC）可以进行各种计算，如图5所示。

▲图5 PLATON程序主界面

根据需要进行相应计算，例如点击第一个选项“Calc All”，运行结束后，在CIF所在文件夹中就会生成LIS文件（本例中为sucrose.lis），如图6红色箭头所指。

▲图6 由PLATON生成的LIS文件

视频操作演示请参阅：

CIF文件如何导出LIS文件：https://www.bilibili.com/video/BV1vJUDBpEed

参考文献

[1]    (a)Hall, S. R.; Allen, F. H. Brown, I. D. The Crystallographic Information File(CIF): A New Standard Archive File for Crystallography. Acta Cryst. 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]    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.

[3]    (a)Jaradat, D. M. M.; Mebs, S.; Chęcińska, L.; Luger, P. Experimental ChargeDensity of Sucrose at 20 K: Bond Topological, Atomic, and IntermolecularQuantitative Properties. Carbohyd. Res.2007, 342, 1480–1489. DOI:10.1016/j.carres.2007.04.004. (b) Lee, T.; Chang, G. D. SucroseConformational Polymorphism: A Jigsaw Puzzle with Multiple Routes to a UniqueSolution. Cryst. Growth Des. 2009, 9, 3551–3561. DOI: 10.1021/cg900294d.(c) Kimura, F.; Kimura, T.; Oshima, W.; Maeyama, M.; Aburaya, K. X-rayDiffraction Study of a Pseudo Single Crystal Prepared from a Crystal Belongingto Point Group 2. J. Appl. Cryst. 2010, 43, 151–153. DOI:10.1107/S0021889809048006. (d) Reliable Structural Data from RietveldRefinements via RestraintConsistency. J. Appl. Cryst. 2015, 48, 1777–1784. DOI:10.1107/S1600576715018233. (e) Woińska, M.; Grabowsky, S.; Dominiak, P.M.; Woźniak, K.; Jayatilaka, D. Hydrogen Atoms Can Be Located Accurately andPrecisely by X-ray Crystallography. Sci.Adv. 2016, 2, e1600192. DOI: 10.1126/sciadv.1600192.(f) Lu, Y.; Gray, D. L.; Yin, L.; Thomas, L. C.; Schmidt, S. J. Unraveling theWide Variation in the Thermal Behavior of Crystalline Sucrose Using an EnhancedLaboratory Recrystallization Method. Cryst.Growth Des. 2018, 18, 1070−1081. DOI:10.1021/acs.cgd.7b01526. (g) Chick, C. N.; Misawa-Suzuki, T.; Suzuki,Y.; Usuki, T. Preparation and Antioxidant Study of Silver Nanoparticles ofMicrosorum Pteropus Methanol Extract. Bioorg.Med. Chem. Lett. 2020, 30, 127256. DOI:10.1016/j.bmcl.2020.127526.

[4]    (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 a Crystal 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.