Crystallographic data and refinement.
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aData for the highest resolution shell in parentheses.
bRsym(I) = ΣhklΣi∣Ii(hkl)−<I(hkl)>∣/ΣhklΣi∣Ii(hkl)∣; for n independent reflections and i observations of a given reflection; <I(hkl)> – average intensity of the i observations.
cCC = [ΣwEoEcΣw−ΣwEoΣwEc]/{[ΣwEo2Σw−(ΣwEo)2] [ΣwEc2Σw−(ΣwEc)2]}½; w – weight (see http://shelx.uni-ac.gwdg.de/SHELX/shelx_de.pdf for full definitions).
dR = Σhkl∣∣Fobs∣−∣Fcalc∣∣/Σhkl∣Fobs∣; Rwork−hkl ∉ T; Rfree−hkl ∈ T; Rall – all reflections; T – test set.
eESU – estimated overall coordinate error based on maximum likelihood.
fA.U. – asymmetric unit.
gAccording to [26].
hRmsd – root-mean-square deviation.
创建时间：
2010-04-02
