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晶体数据审稿意见-溶剂挤压(遮掩)切到大动脉 案例来源：J. Am. Chem. Soc. 2024, 146, 15473‒15478. DOI[1]: 10.1021/jacs.4c03843. 审稿意见： Squeeze routine in PLATON has been applied to threesingle-crystal structures in this paper, which should be described in detail inESI. The exact type and number of solvent molecules in these crystals should beidentified by other characterizations and included in the formulas presented inCIF/RES/INS files and main text. Accordingly, the formula weight, density,etc., should be revised as well. After this, CIFs should be re-deposited toCCDC. 大意： 本文中有三个晶体结构应用了PLATON[2]中的SQUEEZE[3]例程（溶剂挤压），这应当在电子支持信息ESI中进行详细描述。应当通过其他表征确认这些晶体中溶剂分子的确切类型和数量并将其包含在CIF[4]/RES/INS文件和正文提出的分子式中。相应地，分子式、密度等亦应予以修正。此后，应将CIF重新储存到CCDC[5]。 以论文中的化合物2（CCDC 2334104）为例，Olex2[6]打开如图1所示，虽然做了溶剂挤压（未填写溶剂种类和数量），但MaxPeak仍达到2.4，Q1位于K3处，观察发现每个[K(18-C-6)]的金属K两边都有Q峰，此时金属K除了18-C-6配位外，两侧空空如也，配位球不完整。 ▲图1 化合物2投稿时状态 后经解析发现被溶剂挤压（遮掩）掉的是与金属K配位的乙二胺，如图2所示，有了乙二胺的配位，得到了完整的金属K配位球环境。 ▲图2 化合物2发表时状态 视频讲解请参阅： 晶体数据审稿意见-溶剂挤压(遮掩)切到大动脉：https://www.bilibili.com/video/BV1cD1GY4EmV 参考文献 [1] (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[2] (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. [3] 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. [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 Format for Electronic Data Transfer andArchiving. 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. [5] (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) Allen, F. H. TheCambridge Structural Database: a quarter of a million crystal structures andrising. Acta Cryst. 2016, B72, 171–179. DOI:10.1107/S2052520616003954. [6] 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. 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-溶剂挤压(遮掩)切到大动脉.pdf
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发表于 2025-6-26 07:04:48
