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卓越非凡

金虫 (初入文坛)

[求助] 晶体小白求助 已有1人参与

“Absolute structure probably wrong - invert and repeat refinement”各位大神这个问题如何解决
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DJ_Tokyo

新虫 (知名作家)

【答案】应助回帖

★ ★ ★ ★ ★
感谢参与,应助指数 +1
卓越非凡: 金币+5, ★有帮助 2019-03-04 08:11:38
说你的绝对构型有问题,可能需要翻转一下再重新精修。

自己无法解决可以上传数据。
2楼2019-03-03 10:42:34
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卓越非凡

金虫 (初入文坛)

翻转前
Flack x =    0.348(999) by classical fit to all intensities
Flack x =    0.421(493) from 560 selected quotients (Parsons' method)
** Absolute structure cannot be determined reliably **
翻转后
Flack x =    0.449(999) by classical fit to all intensities
Flack x =    0.590(493) from 559 selected quotients (Parsons' method)
** Absolute structure cannot be determined reliably **
3楼2019-03-04 08:14:41
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Tab呱呱

木虫 (正式写手)

是不是确定的是手性空间群,可能需要考虑升高对称性
4楼2019-03-04 08:58:51
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