晶体数据审稿意见-对残余峰进行解释

DJ_Tokyo

晶体数据审稿意见-对残余峰进行解释

文本所用软件/程序

GUI: Olex2[1]    Structure refinement: SHELXL[2]

案例来源：New J. Chem. 2024, DOI[3]:10.1039/d4nj02131b. CCDC[4]: 2353119.

Q: **mo_20230530c_0m_a** (CCDC 2353118)   There are very large residuals here. Please comment on these in  the CIF.	问：**mo_20230530c_0m_a** (CCDC 2353118)    结构中存在很大的残余峰。请在CIF中对此进行解释。
A: The crystal is not twinning structure by checking  the reciprocal space lattice. The CELL NOW routine of APEX4 does also give no  twinning domain signal. This large residual peak might be ghost peak.	答：通过检查互易空间晶格，晶体不是孪晶结构。APEX4的CELL NOW程序也没有给出孪晶信号。这个大的残余峰可能是鬼峰。

审稿人给的附图：

▲图1 审稿人给的附图

该结构中的确存在不少奇怪的残余峰，如图2所示。

▲图2 结构中奇怪的残余峰

这些残余峰倒没有触发什么AB级警报，如图3所示。

▲图3 验证报告

检查原始衍射图像倒也没有发现是孪晶，因此采取了上述解释。

相关视频：

晶体数据审稿意见-对残余峰进行解释：https://www.bilibili.com/video/BV1iW42197Xq

参考文献

[1] 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.    [2] (a)  Sheldrick, G. M. SHELXL-2019/3, Program for Crystal Structure Refinement,  University of Göttingen, Germany, 2019. (b)  Sheldrick, G. M. A Short History of SHELX.  Acta Cryst. 2008, A64, 112–122. DOI: 10.1107/S0108767307043930. (c) Sheldrick, G. M. Crystal Structure  Refinement with SHELXL. Acta Cryst. 2015, C71, 3–8. DOI: 10.1107/S2053229614024218. (d) Lübben, J.; Wandtke, C. M.; Hübschle,  C. B.; Ruf, M.; Sheldrick, G. M.; Dittrich, B. Aspherical scattering factors  for SHELXL – model, implementation and  application. Acta Cryst. 2019, A75, 50–62. DOI:  10.1107/S2053273318013840.    [3] (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    [4] (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.

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-对残余峰进行解释.pdf

链接: https://pan.baidu.com/s/1pdeiYxTjAmxxcdhurm1WHQ 提取码: 525y