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dyuheng

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[交流] 请教两个cif错误

请教两个错误，请高手点明，谢谢！
PLAT230_ALERT_2_B Hirshfeld Test Diff for N4 -- C12 .. 16.22 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Cu2 -- N4 .. 13.80 su

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仍然找不到方向～

1楼 2008-10-25 13:08:10

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xi2004

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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.Hirshfeld, Acta Cryst. (1976). A32, 239-244). The current test is with
reference to the associated standard uncertainty.

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xi2004-emuch@163.com

2楼2008-10-25 13:40:01

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xi2004

至尊木虫 (职业作家)

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专业: 结构化学

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.
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.

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xi2004-emuch@163.com

3楼2008-10-25 13:41:03

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