返回列表 发布新帖
查看: 99|回复: 0

[单晶结构] 晶体数据审稿意见-缺失氢原子

1059

帖子

1190

积分

21

金币

版主

积分
1190
发表于 2025-6-24 06:55:22 | 查看全部 |阅读模式
  
晶体数据审稿意见-缺失氢原子
  
文本所用软件/程序
GUI: Olex2[1]
  
Structure refinement: SHELXL[2]
案例来源:New J. Chem. 2024, 48, 14690–14696. DOI[3]: 10.1039/d4nj02131b. CCDC[4]: 2353121.
审稿意见
大意
Q: **1_a** (CCDC 2353121) This structure is missing all hydrogen atoms. Please make sure that these will be included and the CIF files deposited before the next revision round.   
A: This problem has been solved in the revised CIF  and updated in CCDC.
问:**1_a** (CCDC 2353121)
  
  
该结构缺失所有氢原子。请确保在下一轮修订之前将这些包括在内并存储CIF文件。
  
  
  
答:该问题已解决,并在CCDC中更新了修正的CIF
检查发现出现上述审稿意见是因为投稿的时候上传了错误的CIF[5]文件,返稿的时候将正确的CIF重新提交即可,或者重新精修加上氢原子即可。
相关视频:
晶体数据审稿意见-缺失氢原子:https://www.bilibili.com/video/BV1Em42137jB
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.
  
[5] (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.
  
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。
  

您需要登录后才可以回帖 登录 | 注册

本版积分规则

  • 微信小程序
  • 公众号
  • 微信客服

关于我们|Archiver|APP客户端|小黑屋|物质结构社区 ( 闽ICP备2024081439号-1 )

GMT+8, 2025-7-17 23:25 , Processed in 0.015851 second(s), 5 queries , Redis On.

Powered by Discuz! X5.0

© 2001-2025 Discuz! Team.

在本版发帖
科研需求联系客服
添加微信客服
返回顶部
快速回复 返回顶部 返回列表