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晶体数据审稿意见-精修**殊处理应当陈述 案例来源：Inorg. Chem. 2024, 63, 21397‒21409. DOI[1]: 10.1021/acs.inorgchem.4c03194. 审稿意见： First, the author guidelines for this journal state that “Ifrestraints or constraints on non-hydrogen atoms or adjustments to the structurefactors are used in the refinement of a crystal structure, these should bedescribed in detail in the experimental section and their applicationjustified.” The structures of 2d and3 used constraints and restraints,so this needs to be added to the experimental section. If they end up modeling any disorder, they should report any constraints/restraintsused, as well as how the relative occupancies of the disordered positions weredetermined. 大意： 首先，该期刊的作者指南指出，“如果在精修晶体结构时使用了对非氢原子的限制或约束或对结构因子的调整，则应在实验部分详细描述这些限制或约束，并证明其应用是合理的。”2d和3的结构使用了约束和限制，因此需要将其添加到实验部分。 如果他们最终建模了任何无序，他们应该报告使用的任何约束/限制，以及如何确定无序位置的相对占用率。 审稿意见回复如下： Additionally,we applied the the "SAME" and "SIMU" constraints toaccurately model the observed disorder and determine the relative occupanciesof the disordered positions. For 2d, the phenyl ring on B1 was found tobe disordered. Atoms C18 to C22 and C18A to C22A were disordered over two siteswith occupancies of 0.514 and 0.486, respectively. For 3, the phenylring on B1 exhibited disorder as well. Atoms C13 to C17 and C13A to C17A weredisordered over two sites with occupancies of 0.668 and 0.332. Additionally,the 4-N,N-dimethylaminophenyl groups were disordered: 'C26 to C32, N4', 'C58 toC64, N8', 'C90 to C96, N12', and their corresponding disordered counterparts'C26A to C32A, N4A', 'C58A to C64A, N8A', 'C90A to C96A, N12A' had occupanciesof 0.708:0.292, 0.643:0.357, and 0.567:0.437, respectively. Furthermore, theN,N-dimethylamino groups were also disordered, with atoms C127 to C128, N16 andC193 to C194, N16A showing occupancies of 0.688 and 0.312. Furthermore, thecorresponding discussion have been added “For structure 2d, the phenylring on B1 was found to be disordered, with atoms C18 to C22 and C18A to C22Adistributed over two sites with occupancies of 0.514 and 0.486, respectively.In structure 3, the phenyl ring on B1 also exhibited disorder, withatoms C13 to C17 and C13A to C17A distributed over two sites with occupanciesof 0.668 and 0.332.” on page 8 of the revised manuscript. 这些内容添加在正文（也可以放在支持信息）中，如图1‒2所示。 ▲图1 行文中对无序情况的描述 ▲图2 行文中对所用限制和约束的描述 视频讲解请参阅： 晶体数据审稿意见-精修**殊处理应当陈述：https://www.bilibili.com/video/BV1LMCxY1ED3 参考文献 [1] (a)International Organization for Standardization (2012). ISO 26324:2012. Information and Documentation – DigitalObject 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 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-精修**殊处理应当陈述.pdf
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