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结构解析?

有个单晶数据,数据还可以
但是S值就是很大,大于2,
大神帮忙看看是怎么回事呀
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共4个回答
审稿人提出的意见
There is extensive (and fully expected!) disorder in these long side-chains. The modelling of this disorder can and must be improved. Although the data look good (Rint ~8.4%, I/sigma 23, good resolution), the final R1 of 17.8%, Rw2 of 50% as well as the GooF of 2.23 are unacceptably high. Something is wrong here, and you must figure out what this is. There are clear signs of twinning, or the centring may be wrong -- the a axis of 55 is definitely unusual. Please go back to the original diffraction frames and re-analyse them carefully. Also: did you collect the date while being aware of this really long cell axis?
可是尝试精修一下权重,Goof值应该会降低
111111111111111111111111,接着修,好像可以修好
数据传上来看看吧
恩,OK,忘记把数据上传了
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