晶体数据审稿意见-条目信息错误(吸收校正)

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晶体数据审稿意见-条目信息错误(吸收校正)

案例来源：New J. Chem. 2024, 48, 14690–14696. DOI[1]: 10.1039/d4nj02131b. CCDC[2]: 2353118.

审稿意见

大意

Q: Structure 230530b_0m_a (CCDC 2353117): C56 H68 Er2 N6 S2 Si4 The absorption coefficient is given as 2.734. Absorption correction must be carried out and reported correctly. Tmax is reported as 0.7456 and Tmin is given as 0.3833. The absorption correction type is reported as 'none'. Additional Info: The crystal size is given as 0.21 x 0.2 x 0.19 mm^3.)    A: This problem has been solved in the revised CIF  and updated in CCDC.

问：Structure 230530b_0m_a (CCDC 2353117): C56 H68 Er2 N6 S2 Si4       吸收系数为2.734。必须执行并正确报道吸收校正。Tmax报道为0.7456，Tmin给定为0.3833。吸收校正类型报道为“none”。附加信息：晶体尺寸给定为0.21 × 0.2 × 0.19 mm3。             答：该问题已解决，并在CCDC中更新了修正的CIF。

查看CIF[3]文件如图1所示，吸收校正相关信息非常全面，唯独“_exptl_absorpt_correction_type”条目（参阅推文“CIF核心词典-EXPTL”）的值为“none”，这属于最终检查没到位造成的。

▲图1 CCDC 2353118投稿时CIF

根据实际情况将其修正为正确值（本例为“multi-scan”）即可，如图2所示。

▲图2 CCDC 2353118发表时CIF

类似的审稿意见可参阅推文“晶体数据审稿意见-软件和吸收校正信息不应缺失”或视频“晶体数据审稿意见-软件和吸收校正信息不应缺失：https://www.bilibili.com/video/BV1Gx4y187YF”。

相关视频：

晶体数据审稿意见-条目信息错误(吸收校正)：https://www.bilibili.com/video/BV14n4y1f7ja

参考文献

[1] (a) International Organization for Standardization  (2012). ISO 26324:2012. Information and  Documentation – Digital Object Identifier System.  http://www.iso.org/iso/catalogue_detail.htm?csnumber=43506. (b) International  Organization for Standardization (2022). ISO 26324:2022. Information and Documentation – Digital Object Identifier System.  https://www.iso.org/standard/81599.html    [2] (a) Allen, F.  H. The Cambridge Structural Database: a quarter of a million crystal  structures and rising. Acta Cryst. 2002, B58, 380–388. DOI:  10.1107/S0108768102003890.  (b) Allen, F. H. The Cambridge Structural Database: a quarter of a million  crystal structures and rising. Acta  Cryst. 2016, B72, 171–179. DOI:  10.1107/S2052520616003954.    [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 Format for 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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