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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 patent 的 30 个金币

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[交流] 急！！！　G类错误

不好意思，又要麻烦大家了，审稿人提了几个意见，其中有一条我不知道该怎样处理，审稿人的原文如下：
Dear Dr. XXX,

sorry for the delay, I was out of office for a short vacation.

Enclosed find a revised cif with some minor editorial changes applied to your latest version. Please tell me if you are satisfied with it.

I still wonder about your values of measured and independent reflections:

1. According to CheckCIF your dataset contains 3846 independent reflections. This means that a determination of the absolute structure is possible and indeed a Flack parameter has automatically been calculated during the final refinement step. Since you used enatiomerically pure starting compounds the absolute structure given by you is the one which is expected. On the other hand it would be problematic to have 528 refined parameters from only 3846 independent reflections.

2. If you have 6219 indepenedent reflections as stated in your cif you obviously have merged your dataset for Freidel pairs which should be avoided in case of a chiral space group as P1. If you really merged the dataset you should again perform the final refinement cycles using a complete dataset with all Friedel pairs.

I would be pleased if you could comment on this point again.

请问我该怎样回复审稿人呢？在处理数据时，如果在ins文件中不加merg命令，则有6219个衍射点，如果在ins文件中用merg 4命令，则有3553个衍射点，我投稿的文件是没有合并衍射点的文件，是不是要确定绝对构型呢？我晕了，不懂！肯请各位大牛不吝赐教，万分感谢！！！

cif文件检测有如下链接中的G类错误
http://muchong.com/bbs/viewthread.php?tid=907345

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