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mwwanghao至尊木虫 (著名写手)
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[交流]
求助：晶体解析的过程中的问题
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各位高手，进来帮忙一下，解析的时候遇到下面这些问题，该怎么解决呢？ 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. -------------------------------------------------------------------------------- PLAT213 Type_2 Test ratio adp max/min in main residue(s) -------------------------------------------------------------------------------- The maximum and minimum main axis ADP ratio (Angstrom Units) is tested for the main residue. Large values may indicate unresolved disorder. 多谢了 [ Last edited by mwwanghao on 2009-9-20 at 17:22 ] |
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2楼2009-09-22 08:54:25