delu 0.01  Ag2  S1
试试

引用回帖:

Originally posted by 腾龙云飞 at 2009-8-30 10:42:
delu 0.01  Ag2  S1
试试

还是不行！
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ag2    --  S1      ..      32.27 su


我用
delu 0.001  Ag2  S1
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Ag2    --  S1      ..      17.58 su


后面那个数字在降，不知道是什么意思？

[ Last edited by lijianghua2007 on 2009-8-30 at 10:52 ]

呵呵，那就没办法了我，再找高人吧

我也遇到过同样的问题，可能是Ag-S的键太长了，不是正常的配位键，在文章中解释一下就可以吧？影响不是很大。

引用回帖:

Originally posted by ljmmarise at 2009-8-30 10:50:
我也遇到过同样的问题，可能是Ag-S的键太长了，不是正常的配位键，在文章中解释一下就可以吧？影响不是很大。

看了一下Ag2-S1 键长2.887大于常规的2.50

下面是“xi2004老师"给我问题的参考意见：



这个alert (PLAT 232 ), 意思是说成键的两个原子, 在键的方向上的各向异性热参数Uij应该基本相同. 可是在你的结构中 Cu-Cl1i ( i =1-x, 1-y, 1-z) is 2.777埃,并不成键,所以Cu1    --  Cl1_a   ..      24.36 su  也是正常的.

所以我认为这个alert可以不理.
你不投acta, 就这样好了.


PLAT232

--------------------------------------------------------------------------------
PLAT232 Type_2 Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244
--------------------------------------------------------------------------------

The components of the anisotropic displacement parameters along chemical
bonds are assumed to be equal in magnitude. Large differences supposedly
indicate contamination of these parameters with other (unresolved) effects
such as (substitutional) disorder, model or data errors and/or
over-refinement. Atomic sites assigned the wrong scattering type (e.g. Ag
versus Br) should generate 'problem signals' with this test. Data sets
corrected for absorption effects with DELREF techniques (e.g. DIFABS, SHELXA,
XABS2) often show large DELU values for bonds involving the heaviest atom.
A special case are M-C=O type of systems that generally show significant
differences for the M-C bond. See D.Braga & T.F. Koetzle (1988), Acta Cryst.
B44, 151-155).

Note: The original 'Hirshfeld-test' was defined in absolute terms (see
F.L.Hirshfeld, Acta Cryst. (1976). A32, 239-244). The current test is with
reference to the associated standard uncertainty.

[ Last edited by marise on 2009-8-30 at 11:01 ]，

我也遇到这个情况，不正常的配位键经常出现，不管了，真要发文章的时候解释一下就是了。