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晶体数据审稿意见-衍射仪设备信息描述 案例来源：CCDC[1] 2384354‒2384360. Inorg. Chem. 2024, 63, 21397‒21409.DOI[2]: 10.1021/acs.inorgchem.4c03194. 审稿意见： 一审 Finally, the authors need to properly report how the diffractionexperiments were done. The experimental section of the paper says that the datawas collected using graphite-monochromated Cu radiation, However, the CIFindicates that three structures (la,le, and 3) were collected using Mo radiation, The CIF also says that 2a, 2b, 2c, 2d, and 3 were run on a diffractometer using a mirror monochromator, not agraphite monochromator (the monochromator information was not reported in theCIF for 1a or 1e). 二审 The authors need to correct the information about how thecrystallographic data was collected. Their experimental section says that acopper X-ray source on a SMART APEXII diffractometer. Their CIFs show that 1a, 1e and 3 were collectedusing a molybdenum X-ray source. As for the diffractometer, all seven CIFs haveconflicting information about the diffractometer. They each say that data wascollected on a D8 Venture diffractometer (not the SMART diffractometer statedin the paper’s experimental section), but they also say an APEXII detector wasused even though D8 Ventures don’t typically come equipped with this detector.Instead, they typically have Photon detectors (Photon 50, Photon I, Photon II,or Photon III). Please verify exactly what equipment was used and make sure itis accurately reported in the CIFs and in the manuscript’s experimentalsection. 大意： 最后，作者需要正确报告衍射实验是如何完成的。论文的实验部分说，数据是使用石墨单色铜辐射收集的。然而，CIF[3]表明，使用钼辐射收集了三种结构（la、le和3）。CIF还说，2a、2b、2c、2d和3是在使用镜面单色器而不是石墨单色器的衍射仪上运行的（1a或1e的CIF中没有报告单色器信息）。 作者需要更正有关如何收集晶体数据的信息。他们的实验部分说，SMART APEXII衍射仪上的铜靶X射线光源。他们的CIF显示1a、1e和3是使用钼靶X射线光源收集的。至于衍射仪，所有七个CIF都有关于衍射仪的相互冲突的信息。他们都说数据是在D8 Venture衍射仪上收集的（不是论文实验部分中所述的SMART衍射仪），但他们也说使用了APEXII探测器，尽管D8 Venture通常没有配备这种探测器。相反，它们通常具有Photon探测器（Photon 50、Photon I、PhotonII或Photon III）。请准确核实使用了什么设备，并确保在CIF和手稿的实验部分准确报告。 该审稿意见主要说的是在描述晶体测试相关信息时，论文中的描述必须要和相应晶体数据的CIF文件中的信息一致，其实就一个原则，实事求是。 该论文中所有晶体都是在校内仪器上测试的，原先数据不知道怎么回事在“_diffrn_radiation_monochromator”处填了“mirror”，实际上校内仪器配备的是石墨单色器，后来重新处理的数据，将“_diffrn_radiation_monochromator”更正为“graphite”，如图1所示。 ▲图1 CIF中单色器和辐射光源信息 所以，在撰写晶体测试的仪器设备信息时，用记事本打开CIF文件，从“_diffrn_radiation_type”和“_diffrn_radiation_monochromator”条目获取辐射光源信息和单色器信息，最后在论文中更正后如图2所示。 ▲图2 论文中更正的辐射光源和单色器信息 视频讲解请参阅： 晶体数据审稿意见-衍射仪设备信息描述：https://www.bilibili.com/video/BV1CsmvY8Exz 参考文献 [1] (a) Allen, F. H. The CambridgeStructural Database: 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 III 2021, 413–437. DOI:10.1016/B978-0-12-409547-2.14829-2. [2] (a) International Organization forStandardization (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 Library and Information Sciences. FourthEdition, CRC Press, 2017. DOI: 10.1081/e-elis4. (c) Liu, J. Digital Object Identifier (DOI)and DOI Services: An Overview. Libri 2021, 71, 349‒360. DOI: 10.1515/libri-2020-0018. (d) International Organization for Standardization(2022). ISO 26324:2022. Information and Documentation – Digital ObjectIdentifier System. https://www.iso.org/standard/81599.html[3] (a)Hall, S. R.; Allen, F. H. Brown, I. D. The Crystallographic Information File(CIF): A New Standard Archive File for Crystallography. 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-衍射仪设备信息描述.pdf
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