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mdy707金虫 (正式写手)
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[交流]
求助一个问题！5个金币
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1 The peak/hole in the final difference map should be mentioned. 请问：上面的问题要怎样处理？加到那里去？ 谢谢！ |
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waiy2001(金币+1,VIP+0):谢谢参与讨论
waiy2001(金币+1,VIP+0):谢谢参与讨论
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加到refinement部分， _publ_section_exptl_refinement ; All H atoms were positioned geometrically with C—H = 0.97 (CH2) and 0.93 \%A (aromatic), N—H = 0.90 \%A , and O—H = 0.82 \%A , and were refined using the riding-model approximation with Uiso(H) = 1.2eq(C,N) or Uiso(H) = 1.5 Ueq(O). ; |
2楼2008-12-31 10:29:27
mdy707
金虫 (正式写手)
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3楼2008-12-31 10:52:06
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waiy2001(金币+2,VIP+0):牛呀，呵呵
waiy2001(金币+2,VIP+0):牛呀，呵呵
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Refinement The hydrogen atoms of the coordinated water molecules, hydroxy groups, and hydrogen atoms bound to the oxygen of the methanol solvent were initially located from the difference Fourier map and refined as riding with the parent atoms after using distance restraints. The rest of the hydrogen atoms were constrained and allowed to ride on the parent atoms. The C—O distances of the disordered methanol were refined with a C—O distance restraint of 1.359 (1) Å. The highest peak is located 0.69 Å from Gd1A and the deepest hole is located 0.49 Å from C21. 你看看这篇文献的描述。Acta Cryst. (2008). E64, m1179–m1180 |
4楼2008-12-31 11:06:08
mdy707
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5楼2008-12-31 12:46:30