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xiaofei523

金虫 (正式写手)

[求助] 1求助

有哪位大侠指导一哈,这个CIF文件中
_publ_section_exptl_refinement
;
All H atoms were placed in calculated positions and refined as riding
on the parent C atoms with C---H = 0.93-0.97 \%A, and
U~iso~(H) = 1.2 U~eq~ (C, N).
;
中的U~iso~(H) = 1.2 U~eq~ (C, N).”这是什么意思?谢谢!
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p452_1

至尊木虫 (知名作家)

【答案】应助回帖

感谢参与,应助指数 +1
xiaofei523(金币+3): ★有帮助 谢谢! 2012-01-15 11:55:01
这个公式的意思是设定氢(H)原子的热参数值固定为与它键连的碳(C)或者氮(N)原子热参数值的1.2倍。
老歪博
2楼2012-01-15 07:15:39
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