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几篇CIF文件检查参考文献
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几篇难下的CIF文件检查ALERT代码参考文献，以下提供文献名，ALERT代码及英文说明 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±e5 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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2楼2007-08-24 22:28:27
好啊，厉害3楼2007-08-25 11:03:04
4楼2007-08-25 20:59:16
简单回复
muzijing5楼
2007-09-12 09:59
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好，谢谢分享
wyyj29156楼
2011-08-22 14:12
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五星好评 顶一下，感谢分享！