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晶体数据审稿意见-金属附近残余峰解释(PLAT971) 案例来源：J. Am. Chem. Soc. 2024, 146, 15473‒15478. DOI[1]: 10.1021/jacs.4c03843. 审稿意见： Taking a look onto the results of the structure solution which Idid from the given checkcif files only as cif files were not provided. Here itis obvious that RuSb13 and RuSb15 both need improvement or some explanationsshould be given. In case of RuSb13 the final r-values are not satisfying (R1 = 8.5%). Maybe ameasurement at lower temperatures might help as the measurement is done at roomtemperature. Maybe a high R(int) value hints to problems of the crystalquality? In case of RuSb15 the r values are better (R1=5.7%). However, here thehighest residual electron density is firstly quite high and nearby Sb9. Thismight be an artifact of the absorption. However, in case of the iron compoundeverything is quite well and here the absorption should be similar due to theantimony atoms. Why is the measurement for RuSb15 done at room temperature (293K) and not at 100 K like for the iron compound ? 大意： 查看给定的checkCIF文件中得到的结构解析的结果，因为没有提供CIF[2]文件。这里很明显，RuSb13和RuSb15都需要改进，或者应该给出一些解释。对于RuSb13，其最终R值不尽如人意（R1 = 8.5%）。也许在较低温度下进行测试可能会有所帮助，因为测试是在室温下进行的。也许高Rint值暗示了晶体质量的问题？在RuSb15的情况下，R值更好（R1 = 5.7%）。然而，这里的最高残余电子密度首先相当高，并且在Sb9附近。这可能是吸收效应导致的。然而，在铁化合物的情况下，一切都很好，由于锑原子的存在，这里的吸收效应应该是相似的。为什么RuSb15的测量是在室温（293 K）下进行的，而不是像铁化合物那样在100 K下进行的？ 该化合物RuSb15附近残余峰如图1所示（由Olex2[3]呈现），Max Peak = 3.9，Min Peak = -3.5。 ▲图1 RuSb15附近残余峰 而化合物FeSb15附近就没有这么严重的残余峰，如图2所示。 ▲图2 FeSb15附近残余峰 对于RuSb15，低温测试（130 K）并未改善残余峰情况，这些残余峰触发的AB级警报做了如图3所示的解释说明。 ▲图3 RuSb15附近残余峰触发的AB级警报的解释说明 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 for Standardization(2022). ISO 26324:2022. Information andDocumentation – Digital Object Identifier System. https://www.iso.org/standard/81599.html[2] (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. [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. 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-金属附近残余峰解释(PLAT971).pdf
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