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lyl163com(½ð±Ò+5): 2011-03-31 17:10:44
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2Â¥2011-03-31 12:44:35
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Originally posted by cluster8676 at 2011-03-31 12:44:35:
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3Â¥2011-03-31 13:32:05
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lijunjie84

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lyl163com(½ð±Ò+2): 2011-03-31 17:10:57
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4Â¥2011-03-31 14:57:11
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xujun16

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lyl163com(½ð±Ò+3): 2011-03-31 19:45:12
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Re: in general, isotropic displacement parameters, eg. B factor or U factor. (Uiso=Biso/78.96). (anisotropic atomic displacement parameters also work.)
  
    For inorganic ionic crystals and intermetallic compounds the typical range of B's is ~0.5 to ~1.0A; for other inorganic and many coordination compounds B varies from ~1 to ~3A, while for organic and organometallic compounds and for solvent or other intercalated non-bonded molecules or atoms this range extends from ~3 to ~10A or higher. If you isotropic displacement parameters in this range are reasonable.

        Hence, if the B becomes unphysical during the LS refinement, this usually means that the improper type of an atom has been placed in the suspicious site. There are two possibilities:

       (1) if the chemical element placed in a certain pisition has fewer electrons than is should, then during the refinement its diaplacement parameters becomes negative or much lower than those of the correctly placed atoms;

       (2) When the site has too many electrons than it really does, displacement parameters of the corresponding atom will be unusually high during the refinement.

Maybe helpful!
Reference: Fundamentals of Powder diffraction and Structural Characterization of Materials Vitalij K. Pecharsky 2003
5Â¥2011-03-31 19:20:49
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