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dyuheng木虫 (正式写手)
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[交流]
请教两个cif错误
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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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xi2004
至尊木虫 (职业作家)
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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. |
3楼2008-10-25 13:41:03
xi2004
至尊木虫 (职业作家)
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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. |
2楼2008-10-25 13:40:01
dyuheng
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4楼2008-10-25 13:47:06
xi2004
至尊木虫 (职业作家)
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5楼2008-10-25 16:33:40