Tables for
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.3, p. 129

Section One phase, multiple sets of measurements

B. H. Tobya*

aNIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8562, USA
Correspondence e-mail: One phase, multiple sets of measurements

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It is fairly common to use more than one diffraction data set to determine a model for a single phase. Some examples include: combined refinement using both neutron and X-ray powder diffraction; use of multiple X-ray wavelengths to make use of anomalous dispersion; and the use of single-crystal X-ray and powder neutron diffraction data in a single refinement. For these cases, there will be a CIF block for each data set. Each of these blocks will contain a reflection table and a loop with the observed and calculated diffraction intensities, as described in Section[link].

As explained in Section 3.3.7[link], the resulting structural parameters could be placed in a block with one of the sets of diffraction data. However, it is better practice to create one additional block for these parameters, as it then becomes clear that the result is from a combined refinement. This is indicated by linking the phase block and the data-set blocks using a loop of _pd_block_diffractogram_id values in the phase block. The data-set blocks can also have a link to the phase information using the block pointer _pd_phase_block_id.

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