ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Abstract Theoretical expressions for R2 and RN2, indicator functions used in automated structure analysis, are given for space groups P1 and P\bar 1 as a function of σ21 = ΣPj = 1 f2j/ΣNj = 1 f2f (P is the number of atoms in the tentative structural model) and of a threshold a on the intensity data. It appears that R2 is only slightly dependent, RN2, however, is strongly dependent on a. If low-intensity reflections are eliminated from the data set, R2, and not RN2, thus remains a useful control function in testing the reliability of atomic positions Theory and experiment are shown to be in good agreement.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739481000788
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