24小时热门版块排行榜

返回列表

【悬赏金币】回答本帖问题，作者优雅糜烂将赠送您 5 个金币

优雅糜烂

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 13.8
帖子: 13
在线: 39分钟
虫号: 7422798
注册: 2017-11-04
性别: GG
专业: 配位化学

[求助] 审稿意见回来了，有三个关于晶体方面的问题实在不知道怎么解决已有1人参与

3.
Data have not been collected in sufficient way. A rule is that the numerical hkl values in – and + direction for each index should at least reflect the lattice constants.
6.
This is neither possible/correct for the methyl-H atoms of 1 and 2 nor for the methanol O-H of 1. For all these H atoms the SHELX commands HFIX 137 (methyl H) and HFIX 147 (the O-H) must be used (without set positions).
Also statements concerning the H-refinement procedures are missing (D-H distances, Uiso).

7.
Most H atoms are constrained during refinement which is sound. However, it is absolutely unclear and not sound why H7 (for 1) and H2 (for 2) were refined freely. Both refinements resulted in senseless short D-H distances .?Moreover, room-temperature data sets are no good basis for free H-atom refinement.

有大佬帮帮我吗？

发自小木虫IOS客户端

回复此楼