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晶体数据审稿意见-CuBr4无序处理 案例来源：CCDC[1] 2294423‒2294424. New J. Chem. 2024, 48, 3192‒3198. DOI[2]: 10.1039/d3nj05858a. 审稿意见： Comments: There are 2 Structures in this paper. We examined this file:2294423-2294424 The following CIF items are missing from at least one structure: _computing_data_collection **abc** (CCDC 2294423) In the core of this structure, everything is bound to everythingelse. This is impossible. It is impossible to discern the actual chemical unit here andthe currently reported bond distances don't make sense: Distance (Br4-Cu3): 1.768 Distance (Br3-Cu3): 2.380 Distance (Br1-Cu3): 2.501 Distance (Br2-Cu1): 2.377 Mean/s.u.: 2.3(3) Distance (Cu3-Cu1): 1.202 Distance (Cu3-Cu2): 0.894 Mean/s.u.: 1.05(15) Please re-organise the asymmetric unit so that it is possible toview the chemical moieties clearly when looking at PART 0 and any one otherPART. Note: I have tried to do this and failed. Currently, your modelassigns the measured electron density very well, but I can not make chemicalsense out of it. **20220124_wyy_16_0m_pl** (CCDC 2294424) The same issue exists here: Distance (Br4.3_566-Cu1.3_566): 2.369 Distance (Br2.3_566-Cu00): 2.481 Distance (Br2-Cu00): 2.481 Distance (Br01-Cu1.3_566): 2.515 Distance (Br01-Cu00): 2.312 Distance (Br01-Cu1): 2.363 Distance (Br01.3_566-Cu1): 2.515 Distance (Br01.3_566-Cu00): 2.312 Distance (Br01.3_566-Cu1.3_566): 2.363 Distance (Br4-Cu1): 2.369 Mean/s.u.: 2.41(8) Distance (Cu1-Cu1.3_566): 1.640 Thank you. 上述审稿意见主要是说两个结构中的CuBr4结构片段无序处理还需进一步处理，以使其化学结构合理。如图1所示（由Olex2[3]呈现），CuBr4结构片段已做无序处理，不过PART分组还无法让审稿人满意，不对称ASU（asymmetry unit）单元中Br3和Br4还处于游离状态。 ▲图1 CCDC 2294423投稿时状态（ASU） 将CuBr4结构片段对称操作后，如图2所示。 ▲图2 CCDC 2294423投稿时状态（对称操作） 对其进行适当分组重新处理后，如图3‒4所示。 ▲图3 CCDC 2294423发表时状态（ASU） ▲图4 CCDC 2294423发表时状态（对称操作） 另一个结构也是类似情况，如图5‒8所示。 ▲图5 CCDC 2294424投稿时状态（ASU） ▲图6 CCDC 2294424投稿时状态（对称操作） ▲图7 CCDC 2294424发表时状态（ASU） ▲图8 CCDC 2294424发表时状态（对称操作） 也正因为分组没做好，导致存在游离的Br，以至于CIF[4]中分子式存在小数点，最后被审稿人提出来，如图9所示。 ▲图9 分子式中的小数点 视频操作演示请参阅： 晶体数据审稿意见-CuBr4无序处理：https://www.bilibili.com/video/BV14BDFYyEwn 如需论文PDF文档和已发表CIF文件，请从以下链接下载： 提取码: qvtt 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. Encyclopediaof Library and 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 Standard Archive File forCrystallography. 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. 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。 如需PDF文档，请从以下链接下载： 通过网盘分享的文件：晶体数据审稿意见-CuBr4无序处理.pdf
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发表于 2025-4-20 09:25:56
