晶体数据审稿意见-无序处理(不要偷懒)

DJ_Tokyo

晶体数据审稿意见-无序处理(不要偷懒)

案例来源：CCDC[1] 2347593‒2347594. Chem. Sci. 2024, 15, 11928‒11936. DOI[2]: 10.1039/d4sc02550d.

审稿意见：

1. The crystal structure of NPU-6 should be refined taking intoaccount the inversion twin the authors postulate is present.

2. The authors have not modelled the disorder of the1,4-benzenedicarboxylate but instead applied a SIMU restraint to the entirestructure. This is a rather lazy way of addressing this issue (and masks thepresence of disorder), when modelling the disorder would give a more accuraterepresentation of the structure.

大意：

1. 考虑到作者提出的倒反孪晶，NPU-6的晶体结构应该得到改进。

2. 作者没有对1,4-苯二甲酸酯的无序进行建模，而是对整个结构应用了SIMU限制。这是一种相当懒惰的方法来解决这个问题（并掩盖了无序的存在），因为对无序进行建模可以更准确地表示结构。

两个结构中均采用了SIMU和ISOR限制，未进行无序建模，随后对这两个结构中的无序进行适当建模，并精简限制指令，也进行了适当的原子编号，处理前后对比如图1‒4所示（由Olex2[3]呈现）。

▲图1 CCDC 2347593投稿时状态

▲图2 CCDC 2347593发表时状态

▲图3 CCDC 2347594投稿时状态

▲图4 CCDC 2347594发表时状态

对于结构中存在的无序，正如审稿人所说，不能偷懒用限制指令掩盖了事，无序建模能更准确表达结构。

视频操作演示请参阅：

晶体数据审稿意见-无序处理(不要偷懒)：https://www.bilibili.com/video/BV1ACDCYcEfw

如需论文PDF和已发表CIF[4]文件，请从以下链接下载：

链接:https://pan.baidu.com/s/1nmzKNzCR-5nueN2g3YHPMQ

提取码: i8va

参考文献

[1]    (a) Allen, F. H. The Cambridge StructuralDatabase: A Quarter of a Million Crystal Structures and Rising. Acta Cryst. 2002, B58, 380–388. DOI: 10.1107/S0108768102003890. (b) Groom, C. R.;Bruno, I. J.; Lightfoot, M. P.; Ward, S. C. The Cambridge Structural Database. Acta Cryst. 2016, B72, 171–179. DOI: 10.1107/S2052520616003954. (c) Mitchell, J.;Robertson, J. H.; Raithby, P. R. Cambridge Crystallographic Data Centre (CCDC).Comprehensive Coordination Chemistry III2021, 413–437. DOI: 10.1016/B978-0-12-409547-2.14829-2.

[2]    (a) InternationalOrganization for Standardization (2012). ISO 26324:2012. Information and Documentation – Digital Object Identifier System.http://www.iso.org/iso/catalogue_detail.htm?csnumber=43506. (b) McDonald J. D.;Levine-Clark, M. Encyclopedia of Libraryand Information Sciences. Fourth Edition, CRC Press, 2017. DOI: 10.1081/e-elis4. (c) Liu, J. Digital ObjectIdentifier (DOI) and DOI Services: An Overview. Libri 2021, 71, 349‒360. DOI:10.1515/libri-2020-0018. (d) International Organization forStandardization (2022). ISO 26324:2022. Informationand Documentation – Digital Object Identifier System. https://www.iso.org/standard/81599.html

[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]    (a) Hall, S. R.; Allen, F. H.Brown, I. D. The Crystallographic Information File (CIF): A New StandardArchive 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.

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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