【关键词】活泼氢加氢
【审稿意见】
1. Regarding SC-XRD There is still electron density not assigned. I suspect these are H atoms from water molecules. Please try to assign as much of the residual electron density. 2. The experimental section states that hydrogen atoms were located by geometric methods. To my knowledge there is not a geometric or riding model in SHELXL that accounts for H2O hydrogen atoms. These must be identified from the difference electron density map and their position refined with appropriate restraints (if needed). The authors should check their accounting of the H-atom treatment. Indeed there are several different D-H distances reported in Table S3, suggesting the authors have allowed these H atoms to refine to some degree. However, the authors also do not report the s.u. values for the D-H or H---A distances, something that should be done if their positions have been refined (even using restraints).【分析解决】
审稿人指出结构中仍然存在未指认的电子密度。怀疑这些是水分子中的H原子。实验部分指出，氢原子是通过几何方法定位的。据审稿人所知，SHELXL中没有一个几何或骑式模型可以解释H2O氢原子。水的活泼氢必须从差分电子密度图中识别出来，并通过适当的约束（如果需要）精修它们的位置。作者应该检查他们对氢原子处理方式。表S3中报告了几种不同的D-H距离，这表明作者已经允许这些H原子在一定程度上精修。然而，作者也没有报告D-H或H--A距离的误差值。如果氢原子的的位置已经精修（甚至使用了约束），就应该报道误差值。
审稿人指出了活泼氢加氢常见的错误。活泼氢加氢一般通过Q峰加氢，即将氧原子附近合适的Q峰指认成氢，作为水分子上的氢，然后精修。如果有必要，还可以限制氧原子和氢原子之间的距离。而不是通过几何计算的方式直接算出。![]()
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