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Rhenium versus cadmium: an alternative structure for a thermally stable cadmium carbonyl compound
Chemical Science ( IF 8.4 ) Pub Date : 2020-10-09 , DOI: 10.1039/d0sc04596a
Erika Amemiya 1 , Aaron Loo 1 , Daniel G Shlian 1 , Gerard Parkin 1
Affiliation  

An alternative description is provided for the previously reported novel tetranuclear cadmium carbonyl compound, [Cd(CO)3(C6H3Cl)]4. Specifically, consideration of single crystal X-ray diffraction data indicates that the compound is better formulated as the rhenium compound, [Re(CO)3(C4N2H3S)]4. Furthermore, density functional theory calculations predict that, if it were to exist, [Cd(CO)3(C6H3Cl)]4 would have a very different structure to that reported. While it is well known that X-ray diffraction may not reliably distinguish between atoms of similar atomic number (e.g. N/C and Cl/S), it is not generally recognized that two atoms with very different atomic numbers could be misassigned. The misidentification of two elements as diverse as Re and Cd (ΔZ = 27) is unexpected and serves as an important caveat for structure determinations.

中文翻译:

铼与镉:热稳定羰基镉化合物的替代结构

为先前报道的新型四核羰基镉化合物[Cd(CO) 3 (C 6 H 3 Cl)] 4提供了替代描述。具体地,考虑单晶X射线衍射数据表明该化合物更好地配制成铼化合物[Re(CO) 3 (C 4 N 2 H 3 S)] 4。此外,密度泛函理论计算预测,如果存在,[Cd(CO) 3 (C 6 H 3 Cl)] 4将具有与报道的非常不同的结构。虽然众所周知,X 射线衍射可能无法可靠地区分原子序数相似的原子(例如N/C 和 Cl/S),但人们普遍认为原子序数相差很大的两个原子可能会被错误分配。Re 和 Cd (Δ Z = 27)两种不同元素的错误识别是出乎意料的,并且是结构测定的一个重要警告。
更新日期:2020-10-11
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