The use of complementary information

The use of complementary data from different techniques can be a powerful tool to reduce parameter correlation in least-squares methods and to obtain the best estimates compatible with all available physical information. 

The joint use of X-ray and neutron diffraction data is particularly expedient. Firstly, the interaction between the magnetic moments of neutrons and electrons is the basis for polarized-neutron diffraction, from which the unpaired spin density in a system can be derived. The diffraction of spin-polarized neutrons is an important technique, beyond the scope of this volume. Secondly, the interaction between neutrons and the atomic nuclei, which is the basis for structure determination by neutron diffraction, leads directly to information on the positions and mean-square vibrations of the nuclei. 

Neutron diffraction is especially important for the location of hydrogen atoms, as the pronounced effect of bonding on the hydrogen-atom charge density leads to a systematic bias in the X-ray positions, as discussed in chapter 3. If the charge density in a hydrogen-containing molecule is to be studied, independent information on positions and thermal vibrations of the H atoms is invaluable. 

The combination of data from different techniques raises several issues, as the experimental conditions may not have been identical, and the data no longer form a homogeneous set of observations. Several of these issues are discussed below. 

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