Digitale Medien
[S.l.]
:
International Union of Crystallography (IUCr)
Acta crystallographica
30 (1974), S. 836-838
ISSN:
1600-5724
Quelle:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Thema:
Chemie und Pharmazie
,
Geologie und Paläontologie
,
Physik
Notizen:
The value of the residual R2 = ((I1 - I2)2)/(I21), where I1 and I2 are the intensities of reflexion for two unrelated structures having the same symmetry and containing the same atoms, has the value 1 - Σ4/(2Σ2 - Σ4) for non-centrosymmetric structures and 4/3 - 2Σ4/3(Σ2 - Σ4) for centrosymmetric; the corresponding values for R1 = ((F1 - F2)2)/(F21) are approximately 2(1 - π/4) ∼ 0.43 and 2(1 - 2/π) ∼ 0.73. More complex expressions are derived for hyper- and sesquisymmetric structures. If a residual with a scaling factor, such as S2 = ((I1 - EI2)2)/(I21), is used, and the scaling factor E is refined by least-squares, the value of E obtained is about ½ or ½, instead of the true value unity.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1107/S0567739474010801
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