晶体数据审稿意见-氢原子处理描述

DJ_Tokyo

晶体数据审稿意见-氢原子处理描述

审稿意见

大意

Section  2.3 of the manuscript states, not quite correctly, that H atoms in both  structures were located geometrically and refined isotropically. This should  be corrected to indicate that the water and hydroxyl H atoms were refined  independently and the rest were placed at geometrically established positions  and refined as riding atoms. It is important to indicate that the important H  atoms, H1 and H2, were located experimentally -- or not, as the case may be.

手稿第2.3节指出，结构中两种氢都是通过几何结构定位并各向同性精修，但并不完全正确。这应该予以修正，以表明水和羟基上的氢是独立精修的，其余原子放置在几何计算确定的位置上并精以骑式原子精修（骑式模型）。重要的是要表明重要的氢原子H1和H2是通过实验定位的——或者不是，视情况而定。

氢原子处理描述可采用以下表述（如果活泼氢数量不多，可将其具体列出）：

Hydrogenatoms of water and hydroxyl were located by difference Fourier synthesis/mapsand refined freely/without any restraints or constraints, while the other Hatoms were placed at geometrically calculated positions and refined as riding model.All H atoms are refined isotropically.

相关视频：

晶体数据审稿意见-氢原子处理描述：https://www.bilibili.com/video/BV1WS411A7TC

声明：本文仅代表个人观点，笔者学识有限，资料整理过程中可能存在疏漏错误，请不吝指正。