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水分子的H的描述
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求助： Acta E 审稿人回信就一句话：Which restraints have you applied？ 我具体不知道什么意思，猜想可能是水分子加H中的constain吧。 水分子的H我先插傅里叶找出来，然后将温度原子改为-1.5000，又用AFIX 3和AFIX 0固定，关于ACTA E中H原子部分，我这样写的：H atoms of water molecules were located in difference Fourier maps and were then constrained to ride on their parent atoms, with O-H in the range of 0.8214- 0.8463\%A and Uiso(H) = 1.5Ueq. 不知道是不是这样写有什么问题呀，该怎么回答审稿人好呢？ |
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8楼2009-07-16 09:09:59
staphlee
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sanko211(金币+3,VIP+0):感谢热心的虫友，欢迎常来晶体版 7-15 11:33
yyh_shd885(金币+3,VIP+0): 7-15 11:50
sanko211(金币+3,VIP+0):感谢热心的虫友，欢迎常来晶体版 7-15 11:33
yyh_shd885(金币+3,VIP+0): 7-15 11:50
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建議你看看crystal structure refinement的第31頁下方....應該會有幫助?? (我也正在學...幫你推推) However, when good low-temperature data are available, the hydrogen atoms can frequently be found in the difference Fourier synthesis and their coordinates can simply be taken from the list of residual density maxima at the end of the .res file. The so found hydrogen atoms can either be refined using AFIX constraints, or in a semi-freeway by only restraining the X−−H distances using DFIX. This restraint requires the crystallographer to specify a target value for the distance. As explained in Section 3.1, apparentX−−Hdistances in X-ray structures are slightly longer at lower temperature, but altogether significantly shorter than the true distances between the nuclei. The .lst file contains a table with appropriate X−−H bond distances at the temperature specified in the .ins file.4 The target values for DFIX can be taken from there. The third example in this chapter deals with such a case. |
2楼2009-07-15 11:33:05
xi2004
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3楼2009-07-15 11:41:34
4楼2009-07-15 11:45:09