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Alert level B
Hirshfeld Test Diff (M-X)  Ag2    --  S1      ..      32.44 su
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delu 0.02  Ag2  S1
simu 0.02  Ag2  S1
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delu 0.005  Ag2  S1
simu 0.005  Ag2  S1

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paopaomeng(½ð±Ò+1,VIP+0):лл½»Á÷ 8-31 06:51
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lijianghua2007

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Originally posted by ÌÚÁúÔÆ·É at 2009-8-30 10:42:
delu 0.01  Ag2  S1
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[ Last edited by lijianghua2007 on 2009-8-30 at 10:52 ]
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ljmmarise

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lijianghua2007

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Originally posted by ljmmarise at 2009-8-30 10:50:
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marise

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Õâ¸öalert (PLAT 232 ), Òâ˼ÊÇ˵³É¼üµÄÁ½¸öÔ­×Ó, ÔÚ¼üµÄ·½ÏòÉϵĸ÷ÏòÒìÐÔÈȲÎÊýUijÓ¦¸Ã»ù±¾Ïàͬ. ¿ÉÊÇÔÚÄãµÄ½á¹¹ÖÐ Cu-Cl1i ( i =1-x, 1-y, 1-z) is 2.777°£,²¢²»³É¼ü,ËùÒÔCu1    --  Cl1_a   ..      24.36 su  Ò²ÊÇÕý³£µÄ.

ËùÒÔÎÒÈÏΪÕâ¸öalert¿ÉÒÔ²»Àí.
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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 ]
7Â¥2009-08-30 10:58:21
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wujinji

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