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The intensity of single-crystal Bragg peaks obtained by mapping neutron time-of-flight event data into reciprocal space and integrating in various ways is compared. These methods include spherical integration with a fixed radius, ellipsoid fitting and integration of the peak intensity, and one-dimensional peak profile fitting. In comparison to intensities obtained by integrating in real detector histogram space, the data integrated in reciprocal space result in better agreement factors and more accurate atomic parameters. Furthermore, structure refinement using integrated intensities from one-dimensional profile fitting is demonstrated to be more accurate than simple peak-minus-background integration.

Supporting information

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Portable Document Format (PDF) file https://doi.org/10.1107/S1600576714006372/he5647sup1.pdf
Description of the 1D profile fitting functions, details of the refinements, description of the instrument resolution calculation.


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