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Neutron diffraction experiments



A correspondent at Laboratoire Leon Brillouin wishes to publish an Acta C
paper describing the results of a single-crystal neutron study, and notes
that the core items _refine_diff_density_max and _refine_diff_density_min
are not appropriate for reporting the residual density (since they refer
specifically to the electron density in the final difference Fourier map).

I have two questions:

(a) is it straightforward to define a set of terms describing the residual
neutron density in units of Fermi per angstrom^3 ? How should they be named
and what special descriptions should appear in their _definition?

(b) more generally, are there other data names that are obviously lacking
from a complete description of neutron single-crystal experiments?

Regards
Brian
_______________________________________________________________________________
Brian McMahon                                             tel: +44 1244 342878
Research and Development Officer                          fax: +44 1244 314888
International Union of Crystallography                  e-mail:  bm@iucr.ac.uk
5 Abbey Square, Chester CH1 2HU, England                         bm@iucr.org


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