晶体数据审稿意见-精修消光参数(Chem)

DJ_Tokyo

晶体数据审稿意见-精修消光参数(Chem)

案例来源：CCDC[1] 2370581. Chem2024, 10, 3503–3516. DOI[2]: 10.1016/j.chempr.2024.08.005.

审稿意见：

**ssy-20240708_auto**

There is extinction present here; EXTI refines to 0.0038(5), andR1 will drop to 3.78% anda much cleaner residual density plot will result.

大意：

**ssy-20240708_auto**

此处存在消光，EXTI精修至0.0038(5)，R1将降至3.78%，并能得到一个更干净的残余密度图。

该结构投稿时如图1所示（由Olex2[3]呈现），R1 =4.14%，wR2 =12.00%。

▲图1 CCDC 2370581投稿时状态

按照审稿人建议，精修消光参数后如图2所示，R1 =3.75%，wR2 =11.46%。

▲图2 CCDC 2370581发表时状态

相关视频：

晶体数据审稿意见-精修消光参数(Chem)：https://www.bilibili.com/video/BV1KvC8YCEa1

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参考文献

[1]    (a) Allen, F. H.The Cambridge Structural Database: A Quarter of a Million Crystal Structuresand 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 CambridgeStructural 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) 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

[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.

[4]    (a) Hall, S. R.;Allen, F. H. Brown, I. D. The Crystallographic Information File (CIF): A NewStandard Archive File for Crystallography. ActaCryst. 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.

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