晶体数据审稿意见-分辨率截断案例2

DJ_Tokyo

晶体数据审稿意见-分辨率截断案例2

案例来源：CCDC[1] 2265177, 2265180. Chem. Commun. 2023, 59, 10279‒10282. DOI[2]: 10.1039/d3cc02599c.

审稿意见：

**123456u** (CCDC 2265177)

The resolution has been reported as 0.80 Å -- but the effectiveresolution is closer to 0.92 Å -- where Rint reaches ~40%. The minimum requiredresolution has not been reached.

I will still recommend publication (if you cannot collect betterdata), but I also suggest that you only use reflections that are not noise andreport the 'true' resolution.

**1234** (CCDC 2265180)

Similarly here -- if this is really n-hexane, then this would be ~0.666 molecules per formula unit.Could this be something else? Also, the effective resolution is not quite ashigh as is currently claimed.

大意：

**123456u** (CCDC 2265177)

分辨率报道为0.80 Å，但有效分辨率接近0.92 Å，该处Rint达到约40%。最低要求的分辨率并未达到。

我仍推荐发表（如果您无法收集更好的数据），但我也建议您仅使用非噪音数据并报道“真实”分辨率。

**1234** (CCDC 2265180)

此处类似，如果这确实是正己烷，则每个分子式单元将有约0.666个正己烷分子。这有可能是其它东西吗？还有，有效分辨率并没有当前声明的那么高。

在Olex2[3]中可以直接点击信噪比查看I/σ(I) vs.Resolution图，如图1所示，红色（2θ大于40°的）的都是噪音。

▲图1 I/σ(I) vs. Resolution图（CCDC 2265177）

在XPREP[4]中可以查看统计信息，分辨率到0.98 Å时Rmerge已达到43%，如图2所示。

▲图2 统计信息（CCDC 2265177）

类似审稿意见可参阅如下推文：

晶体数据审稿意见-分辨率截断

审稿意见-晶体数据的“真实分辨率”

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) 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.

[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.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]    Bruker (2014). XPREP (Version 2014/2), Programfor Space Group Determination. Bruker AXS Inc., Madison, Wisconsin, USA.

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。

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