没必要消除的B级警报PLAT430案例1(审稿意见)

DJ_Tokyo

没必要消除的B级警报PLAT430案例1(审稿意见)

案例来源：CCDC[1] 2369163. J. Mater. Chem. A, 2025, 13,1164-1171 DOI[2]: 10.1039/d4ta06644h.

案例结构如图1所示（由ChemBioDraw[3]绘制）。

▲图1 案例结构

如图2所示（由Olex2[4]呈现）为其晶体结构不对称ASU（asymmetric unit）结构，验证报告显示有两个B级警报PLAT430（参阅推文“CheckCIF-PLAT430”）。

▲图2 CCDC 2369163不对称结构及其验证报告

第一个B级警报PLAT430中的O3和O7分别来自苯环邻位硝基和取代基上的硝基，如图3所示。

▲图3 第一个B级警报PLAT430所指的氧原子（O3和O7）

第二个B级警报PLAT430中的O5和O6分别来自苯环邻位硝基和对位硝基，如图4所示，其中O6和O1之间的距离为3.141 Å，大于2.9 Å，因此没有触发该警报。

▲图4 第二个B级警报PLAT430所指的氧原子（O5和O6）

第一次审稿意见如下：

Question17: no response to B-level alerts.（未对B级警报做出回应。）

回稿：

Response: We thank the reviewersfor your careful reminders. We had tried our best to address the alert, butfailed. We explain below why this alert occurs. When the distance between two atoms capable offorming a hydrogen bond is less than 2.9 Å, itwill cause a PLAT430 because the program assumes thatthere is a hydrogen bond between them. However,in the single crystal of 3 the oxygen atoms all originate from thenitro group, so it is not reasonable to create a hydrogen bond before the twooxygen atoms in this structure. The same alert occurs in the article aswell [A. A. Kitos, A. Escuer and V. Nastopoulos et al., Dalton Trans.,2017, 46, 3240-3251. (CCDC:1521260)]. We have added a response that inpage 11 of revised ESI in order to account for the B-levelalerts.

并在支持信息中添加如下内容：

There are two B-level alerts(PLAT430_ALERT_2_B) occurs in in the single crystals of 3. The reason is the distance between two atoms capable of forminga hydrogen bond is less than 2.9 Å, and the program assumes that there is ahydrogen bond between them. However, in the single crystals of 3 the oxygenatoms all originate from the nitro group, so it is not reasonable to create ahydrogen bond before the two oxygen atoms in this structure.

第二次审稿意见如下：

Commentsto the Author

The authors have looked into all the commentsreasonably well. I note that the proper way of responding to a B-level alert ina .cif file is to add a "response form" in the .cif.

回稿：

Responses: We would like to express our gratitude toreviewer 3 for your detailedreminder and professional advice. Regarding the B-level alert, we haveresponded to it in compound 3.cif file and updated corresponding checkcif fileaccording to the proper way. We have also updated the latest .cif file on theCCDC website. All the specific changes are as follows.

并在CIF[5]文件中添加相应的验证回复表（Validation Reply Form）对这些B级警报进行解释说明，如图5所示。

▲图5 CIF文件中的验证回复表

此时验证报告如图6所示。

▲图6 最终结果验证报告

对这些硝基氧原子做二组分无序处理确实可以消除上述B级警报PLAT430，如图7所示，但不推荐这样做，晶体结构要的是合理的化学结构，而不是什么“没有AB级警报”这种罔顾科学事实的无理一刀切要求，而且不论是期刊还是审稿人，从未有过这种要求，持这种观念的基本上都是断章取义或以讹传讹。

▲图7 无序处理结果

视频讲解请参阅：

没必要消除的B级警报PLAT430案例1(审稿意见)：https://www.bilibili.com/video/BV14eC8Y5Ep7

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参考文献

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