晶体结构中单配位金属案例2(A级警报PLAT305-AB级警报怎么可能是拒稿理由)

DJ_Tokyo

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晶体结构中单配位金属案例2(A级警报PLAT305-AB级警报怎么可能是拒稿理由)

案例来源：CCDC [1]: 2225002. Science2023, 380, 1043–1048. DOI [2]: 10.1126/science.adg2833.

利用MsFluind-BiCl2（CCDC: 2225003 for MsFluind-BiCl2·THF; MsFluind = dispiro[fluorene-9,3'-(1',1',7',7'-tetramethyl-s-hydrindacen-4'-yl)-5',9"-fluorene];THF = tetrahydrofuran, CAS: 109-99-9）与二茂钴（Cp2Co, Cobaltocene, CAS: 1277-43-6）反应，得到的是含Bi=Bi双键的[MsFluind-Bi(I)]2（CCDC: 2225005），如图1所示（反应式由ChemBioDraw [3]绘制，晶体结构图由Olex2 [4]绘制）。

                              ▲图1 [MsFluind-Bi(I)]2合成及其结构

在配体上加两个叔丁基以增加其位阻，利用tBu-MsFluind-BiBr2（CCDC:2225004 for MsFluind-BiBr2·THF; tBu-MsFluind= 2,2'',7,7''-tetra-tert-butyl-3',3',5',5'-tetramethyl-2',3',5',6'-tetrahydrodispiro[fluorene-9,1'-s-indacene-7',9''-fluoren]-8'-yl）与二茂钴反应，分离得到单配位铋化合物tBu-MsFluind-Bi(I)（CCDC: 2225002），如图2所示。

▲图2 单配位铋化合物tBu-MsFluind-Bi(I)合成及其结构

在该论文发表的2023年，该单配位铋化合物tBu-MsFluind-Bi(I)的CheckCIF [5]触发A级警报PLAT308警报（参阅推文“CheckCIF-PLAT308”），如图3所示，作者对其做了回应，“AuthorResponse: The presence of a single bonded metal atom (Bi) has been proven byother experimental and theoretical investigations. It was the scope of thisresearch project to obtain such an unusual bond situation. Please seemanuscript and SI for further information.”（作者回应：其他实验和理论研究已经证明了单键金属原子（Bi）的存在。获得如此不同寻常键的情况正是这个研究项目的范围。请参阅正文和支持信息以获取更多信息。）

▲图3 2023年该化合物CheckCIF验证报告中PLAT308为A级警报

随着越来越多单配位金属化合物的报道，参阅综述论文“Acc. Chem. Res. 2026, 59, 97–410. DOI: 10.1021/acs.accounts.5c00706.”，单配位金属化合物的合成、分离与表征已不再罕见，因此CheckCIF标准已经做了调整，在2026年的如今，再拿tBu-MsFluind-Bi(I)的CIF [6]文件2225002.cif进行结构验证，PLAT308警报等级已降级为G级，如图4红色方框所示。

▲图4 2026年该化合物CheckCIF验证报告中PLAT308为G级警报

在之前的推文“晶体领域中的断章取义”和“审稿意见-审稿人能接受AB级警报吗”笔者早已介绍过，审稿人从不会以AB级警报作为拒稿理由（如果有，那也要看具体情况和问题，如果以AB级警报为由拒稿，那基本上是有其合理理由的），奈何很多师生（主要是老师，毕竟学生绝大多数情况下是工具人）总是说什么有AB级警报的数据不能发表，还有很多老师则是一朝被蛇咬，十年怕井绳，某一次因为AB级警报被搞，后面就一律认为有AB级警报的数据不能用，完全不遵从实事求是，具体问题具体分析等原则。

相关视频：

晶体结构中单配位金属案例2(A级警报PLAT305-AB级警报怎么可能是拒稿理由)：https://www.bilibili.com/video/BV1M8c4zrEzc

如需论文PDF和晶体数据CIF文件，请从以下链接下载：

链接:https://pan.baidu.com/s/1POkEIYWDnwql8davQdIT2Q?pwd=srdb

提取码: srdb

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