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Positional errors in (partial) structure models; their influence on the residual R2 (1978)

Van de Mieroop, W. ; Lenstra, A. T. H.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 34 (1978), S. 860-863

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: Algebraic expressions are evaluated, from which the influence of small discrepancies between atomic positions in a structure model and the corresponding atomic sites in the observed structure on R2 can be calculated. Theory and experiment are in good agreement. It is demonstrated that because of the effect of small positional errors, R2 as a function of the size of a structure model does not necessarily show a monotonic decrease. The path of R2 may even contain additional minima.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0567739478001801

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