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晶体数据审稿意见-空间群案例2 案例来源：CCDC[1]: 2239204. ACS Catal. 2024, 14, 5132–5139. DOI[2]: 10.1021/acscatal.4c00312. 审稿意见： The high thermal motion of the CF3 groups makes thisa difficult structure. The authors have presented a reasonable model. However,the correct space group may be P1instead of P21. In P21 the authors report an R of 5.24% with a Flack parameter of0.214. In P1 with no hydrogens, noattempt to account for disorder in the CF3 groups, and some atomsisotropic, I get R= 2.69% and Flack =-0.004. Further I find a toluenemolecule which refines to only 5% occupancy and has very little impact on RNevertheless, the presence of one solvent molecule provides a reason why P1 maybe correct over P21. In my view, the verygood Flack parameter in P1 is strongevidence that P1 is correct. 大意： CF3基团的高热运动使其成为一种难处理的结构。作者提出了一个合理的模型。然而，正确的空间群可能是P1而不是P21。在P21中，作者报告R为5.24%，Flack参数为0.214。在P1中，没有氢，没有试图解释CF3基团中的无序，一些原子是各向同性的，我得到R = 2.69%和Flack = -0.004。此外，我发现了一种甲苯分子，其占有率仅为5%，对R的影响很小。然而，一种溶剂分子的存在提供了P1可能比P21正确的原因。在我看来，P1中非常好的Flack参数是P1正确的有力证据。 尝试在P1下解析没有得到审稿人所说的结果，后来重测了一个数据，最后还是以P21结果发表。 ▲图1 投稿的结构数据（Flack参数0.214(12)） ▲图2 发表的结构数据（Flack参数0.062(3)） 如需论文和晶体数据，请从以下链接下载： 提取码: 335z 视频讲解请参阅： 晶体数据审稿意见-空间群案例2：https://www.bilibili.com/video/BV1Zy1BYxEvE 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) Allen, F. H. TheCambridge Structural Database: a quarter of a million crystal structures andrising. Acta Cryst. 2016, B72, 171–179. DOI:10.1107/S2052520616003954. [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.htmlOlex2: 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. SHELXL: (a) Sheldrick, G. M. SHELXL-2019/3, Program for Crystal Structure Refinement, University of Göttingen,Germany, 2019. (b)Sheldrick, G. M. A Short History of SHELX.Acta Cryst. 2008, A64, 112–122. DOI: 10.1107/S0108767307043930. (c) Sheldrick, G. M. CrystalStructure Refinement with SHELXL. Acta Cryst. 2015, C71, 3–8. DOI: 10.1107/S2053229614024218. (d) Lübben, J.; Wandtke, C. M.;Hübschle, C. B.; Ruf, M.; Sheldrick, G. M.; Dittrich, B. Aspherical scatteringfactors for SHELXL – model,implementation and application. ActaCryst. 2019, A75, 50–62. DOI:10.1107/S2053273318013840. 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-空间群案例2.pdf
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