ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Nett X-ray diffraction intensities have been determined from measured step-scan profiles of deuterated 2,5- dimethyl-3-hexyne-2,5-diol by four different profile analysis procedures. Least-squares refinements based on the different sets of F values showed that variations in profile analysis method may change the coordinates by 1.5 times the σ of 0.8 x 10-4 Å and the thermal parameters by twice the σ of 1.4 x 10-5 Å2. The change in scale factor is 1.2% or 4σ. A correct choice of refinement procedure, in which full-angle data are used for the determination of the scale, turned out to be more important for the calculation of reliable deformation densities than the choice of profile-analysis method.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S056773947900156X
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