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llzh

铜虫 (正式写手)

[求助] 请问这个数据是否符合要求

XL  -  CRYSTAL STRUCTURE REFINEMENT  -  SHELXTL Ver. 6.10 W95/98/NT/2000  +
+  Copyright(c) 2000 Bruker-AXS                         All Rights Reserved  +
+  05191m                                started at 21:29:05 on 20-Jul-2011  +
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Read instructions and data
** Warning: no match for    1 atoms in HFIX **
Data:   12012 unique,      0 suppressed   R(int) = 0.0253   R(sigma) = 0.0437
Systematic absence violations:    0    Bad equivalents:    4

** BAD AFIX CONNECTIVITY: C56 BONDS TO N1 C55 **

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  05191m        finished at 21:29:05   Total elapsed time:       0.8 secs  +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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llzh

铜虫 (正式写手)

引用回帖:
521733楼: Originally posted by maomao11259 at 2011-07-21 13:10:46
先把非氢原子处理一下
把res打开,看一下C56前面的afix ??和后面的afix 0,去掉修一轮再说

好的,谢谢
6楼2012-05-27 08:43:00
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mayujin222

金虫 (正式写手)

★
drg1984(金币+1): 感谢回帖交流! 2011-07-21 11:20:29
R值还可以啊 没其他的错误就行吧 我也不太懂
好好学习
2楼2011-07-20 21:59:31
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maomao11259

木虫 (小有名气)

【答案】应助回帖

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drg1984(金币+1): 感谢回帖交流! 2011-07-21 11:20:33
R(int) = 0.0253   R(sigma) = 0.0437
这两个看起来还可以!
你的R1和wR2呢?

看起来要把C56前面的afix删掉
3楼2011-07-20 22:38:32
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llzh

铜虫 (正式写手)

引用回帖:
Originally posted by maomao11259 at 2011-07-20 22:38:32:
R(int) = 0.0253   R(sigma) = 0.0437
这两个看起来还可以!
你的R1和wR2呢?

看起来要把C56前面的afix删掉

我也很奇怪,在这最后一次精细感觉没有出完所有的参数,R1和wR2就没有找到,所有的参数都在上面了,还有,要把c56前面的afix删掉是什么意思啊,原因呢。由什么引起的?
4楼2011-07-21 09:03:41
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