以萘啶酸和(R,R)-二氨基环己烷为配体的八面体锌配合物的空间群选择：正确处理立体化学

Crystals Pub Date : 2024-05-24 DOI:10.3390/cryst14060498

Martin Lutz, Tom W. Müller

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引用次数: 0

摘要

通过本报告，[Zn(Nal)(DACH)2]Cl 的空间群从文献中的错误描述得到了纠正（Nal：萘啶酸单阴离子；DACH：二氨基环己烷）。在正确的非中心对称空间群 P1 中，晶体结构井然有序，立体化学结构也正确无误。介绍了识别正确对称性的晶体学工具。这项工作鼓励有经验和无经验的科学家对自动黑盒晶体学软件的输出结果保持批判态度。

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Space Group Choice for an Octahedral Zn Complex with Nalidixic Acid and (R,R)-Diaminocyclohexane as Ligands: Get the Stereochemistry Right

With this report, the space group of [Zn(Nal)(DACH)2]Cl is corrected (Nal: nalidixic acid mono-anion; DACH: diaminocyclohexane) from its wrong description in the literature. In the correct, non-centrosymmetric space group P1, the crystal structure is well ordered and the stereochemistry is correct. Crystallographic tools to recognize the correct symmetry are described. This work encourages experienced and inexperienced scientists to remain critical about the output of automatic, black-box crystallographic software.

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Crystals

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