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如何获得氢键的偏差
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如何获得氢键的偏差？下图中画黄的数字！请高手指点，谢谢！ [ Last edited by navypang on 2009-8-17 at 08:46 ] |
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3楼2009-08-17 09:27:39
2楼2009-08-17 09:15:15
xi2004
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4楼2009-08-17 10:33:52
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Comment 1): How were hydrogen atoms located? How were their positions refined (there are no s.u.'s in the cif given)? Response: The hydrogen atoms on the water molecules were positioned from difference Fourier maps and fixed in the refinement. Comment 2): In Table 1, s.u.'s should be given, where available (definitely for D...A) and the other data should be rounded to expected precision, i.e. to 2 decimal digits for D-H and H...A distances and to integers for D-H...A angles. Response: According to the comment, we have add the s.u.'s for D...A to the table 1. However, because the hydrogen atoms on the water molecules were refined by fixed model, no s.u.'s were given for D-H/H...A distances and D-H...A angles 谢谢xi2004老师。您帮我看看这样回答可以吗？ |
5楼2009-08-17 19:55:35