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hqzhang

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)


[×ÊÔ´] ¼¸ÆªCIFÎļþ¼ì²é²Î¿¼ÎÄÏ×

¼¸ÆªÄÑϵÄCIFÎļþ¼ì²éALERT´úÂë²Î¿¼ÎÄÏ×£¬ÒÔÏÂÌṩÎÄÏ×Ãû£¬ALERT´úÂë¼°Ó¢ÎÄ˵Ã÷
1.Can X-ray Data Distinguish Bonding Effects from Vibrational Smearing ?Acta Cryst. (1976). A32, 239
2.On Enantiomorph-Polarity Estimation Acta Cryst. (1983). A39, 876-881
3.Some guidelines for publishing SHELXL-generated CIF results in Acta  Crystallographica  Acta Cryst. (2003). E59, e2¡Àe5
PLAT230
-------------------------------------------------------------------------------
PLAT230 Type_2 Hirshfeld Rigid-Bond Test (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.
Note: The original 'Hirshfeld-test' was defined in absolute terms (see
F.L.Hirsfeld, Acta Cryst. (1976). A32, 239-244). The current test is with
reference to the associated standard uncertainty.
PLAT232

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

PLAT180 Type_3 Check Rounding of Cell Axes and Angles
--------------------------------------------------------------------------------

It is unusual that more than two cell parameters end with a zero. This
problem might be caused by the specification of insufficient
'meaningful' digits as compaired to the reported su.

see also: W.Clegg, Acta Cryst. (2003) E59, e2-e5.
Note: The values of Bonds and Angles may be seriously effected by this
error.
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2Â¥2007-08-24 22:28:27
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nali

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3Â¥2007-08-25 11:03:04
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goodluck2781

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Thank you!
4Â¥2007-08-25 20:59:16
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