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shontao铜虫 (小有名气)
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【求助】Acta-E投稿已有1人参与
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编辑发回来的修改信息是什么意思啊？ REFINEMENT block. You wrote, that H atoms were placed in calculated positions with C---H = 0.93Ang. But this value used ONLY for AROMATIC C---H bonds. Your molecule contains and CH~2~-group, but No any information about it. Moreover, You wrote: U~iso~(H)=1.2U~eq~(C,N), but I not found in Table of coordinates ANY hydrogen atoms based on N atom. You are lost ONE H atom based on N2. Please search this H atom, input it and re-refine the structure 请各位高手指点一下。 |
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huahua1216
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2楼2010-04-10 09:49:20