C级警报PLAT041和PLAT042需要消除吗

DJ_Tokyo

C级警报PLAT041和PLAT042需要消除吗

案例来源：CCDC[1] 2182247.Nat. Synth. 2025, DOI[2]: 10.1038/s44160-025-00789-5.

案例结构如图1所示（由ChemBioDraw[3]绘制）。

▲图1 案例结构

该晶体数据精修结果如图2所示（由Olex2[4]呈现），无AB级警报，但存在C级警报PLAT041（参阅推文“CheckCIF-PLAT041”）和PLAT042（参阅推文“CheckCIF-PLAT042”）（由PLATON[5]呈现）。

▲图2 C级警报PLAT041和PLAT042

论文中认为该结构是一个双核钍配合物，不论是平面结构图还是晶体结构图皆绘制为双核结构，如图3所示。

▲图3 论文中CCDC 2182247结构图

其发表的CIF[6]文件中分子式也是双核结构，如图4所示。

▲图4 CIF中分子式

这种情况还会使得验证报告中的Z值的计算值（Calculated）与报告值（Reported）不一致，如图5所示。

▲图5 验证报告中的Z值

但这些其实都不是问题，晶体数据主要是为论文的观点服务的，上述这些问题都是细枝末节，无关大雅，论文中按照双核结构讨论，那么CIF中分子式就按照双核结构给出，即便这会触发PLAT041和PLAT042警报以及Z值的计算值（Calculated）与报告值（Reported）不一致。

如果CIF中分子式的给定值与论文中讨论的结构不一致，则可能会被审稿人指出，并要求修改，参阅推文“晶体数据审稿意见-分子式单元基准设置(Z'值或Z值设置)”。

总之，不要唯“验证报告”（checkcif.pdf）论，论文讨论的内容才是最重要的，不要为了消除警报而而消除警报。

相关视频：

C级警报PLAT041和PLAT042需要消除吗：https://www.bilibili.com/video/BV1wJjFztEcK

参考文献

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