请教一个B级和几个C级错误!
_B <javascript:makeHelpWindow(%22PLAT601.html%22)> Structure Contains Solvent Accessible VOIDS of . 131.00 A**3
_C <javascript:makeHelpWindow(%22ABSTY_02.html%22)> An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as multi-scan
2_C <javascript:makeHelpWindow(%22PLAT094.html%22)> Ratio of Maximum / Minimum Residual Density .... 2.33
3_C <javascript:makeHelpWindow(%22PLAT341.html%22)> Low Bond Precision on C-C Bonds (x 1000) Ang ... 8
_2_C <javascript:makeHelpWindow(%22PLAT414.html%22)> Short Intra D-H..H-X H2 .. H15C .. 1.95 Ang.
1_C <javascript:makeHelpWindow(%22PLAT152.html%22)> Supplied and Calc Volume s.u. Inconsistent ..... ?
4_C <javascript:makeHelpWindow(%22PLAT234.html%22)> Large Hirshfeld Difference O1 -- C1 .. 0.11 Ang.
4_C <javascript:makeHelpWindow(%22PLAT234.html%22)> Large Hirshfeld Difference C1 -- C2 .. 0.11 Ang.
4_C <javascript:makeHelpWindow(%22PLAT234.html%22)> Large Hirshfeld Difference C2 -- C3 .. 0.12 Ang.
4_C <javascript:makeHelpWindow(%22PLAT234.html%22)> Large Hirshfeld Difference C11 -- C12 .. 0.12 Ang.
4_C <javascript:makeHelpWindow(%22PLAT234.html%22)> Large Hirshfeld Difference C13 -- C14 .. 0.11 Ang.
1_C <javascript:makeHelpWindow(%22PLAT747.html%22)> D...A Calc 2.522(6), Rep 2.52200 ...... Missing su
O1 -N1 1.555 1.555
1_C <javascript:makeHelpWindow(%22PLAT747.html%22)> D...A Calc 2.889(6), Rep 2.88900 ...... Missing su
N2 -O2 1.555 4.575
返回小木虫查看更多
京公网安备 11010802022153号
help me !
怎么跟另外一个帖子的内容差不多啊
我把另外一个帖子的回复附在后面
另外你这个帖子的第二个问题是吸收校正类型需要引用一个文献
===================
B Structure Contains Solvent Accessible VOIDS of . 131.00 A**3
有空腔,3-4个水分子可以填吧,或者其他溶剂填里面
还有残峰没有定?看着好像是定了么,难道是溶剂无序,那squeeze掉好了
C _diffrn_measured_fraction_theta_full Low ....... 0.96
方法一:filter那个hkl文件,得到新的hkl文件覆盖上去,选择0-0.6范围即可
方法二:ins里面加一句omit 0 50
C Ratio of Maximum / Minimum Residual Density .... 2.33
与第一个问题有关,结合起来解决
C Low Bond Precision on C-C Bonds (x 1000) Ang ... 8
不知道怎么办,楼下的知道么?
C Short Intra D-H..H-X H2 .. H15C .. 1.95 Ang.
两个氢打架,你看看H有没有加错类型
C Supplied and Calc Volume s.u. Inconsistent ..... ?
你cif里面填的s.u.不对,改过来
C Large Hirshfeld Difference O1 -- C1 .. 0.11 Ang.
C Large Hirshfeld Difference C1 -- C2 .. 0.11 Ang.
C Large Hirshfeld Difference C2 -- C3 .. 0.12 Ang.
C Large Hirshfeld Difference C11 -- C12 .. 0.12 Ang.
C Large Hirshfeld Difference C13 -- C14 .. 0.11 Ang.
以上DELU命令可以解决么,不太确定,呼唤楼下的吼一声?
C D...A Calc 2.522(6), Rep 2.52200 ...... Missing su
O1 -N1 1.555 1.555
C D...A Calc 2.889(6), Rep 2.88900 ...... Missing su
N2 -O2 1.555 4.575
看不懂,楼下有知道的么?
似乎在说你填错了,而且s.u.没跟上
C D...A是什么东西?
________________________________________
G Check the Reported _cell_measurement_temperature 293 K
G Check the Reported _diffrn_ambient_temperature . 293 K
293K是默认值,但是一般操作都不会那么巧的,建议填测试的实际温度,
不是已经解决了吗?
怎么还在求救?
嘿嘿,我都搞混了,是另一篇的!
非常感谢问题已解决