An insight into real and average structure from diffuse X-ray scattering - a case study

作者：Chodkiewicz Michal Leszek^*; Makal Anna; Gajda Roman; Vidovic Dragoslav; Wozniak Krzysztof

来源：Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials , 2016, 72(4): 571-583.

DOI：10.1107/S2052520616005552

• X-ray diffuse scattering
• systematic extinctions
• Ising model
• pair distribution function
• occupational disorder

Two-dimensional diffuse X-ray scattering from an organic salt [N-(3-(2,6-dimethylanilino)-1-methylbut-2-enylidene)-2,6-dimethylanilinium chloride, C21H27N2+Cl-] was interpreted with the help of an analytical model of diffuse scattering. An analysis of the relationship between symmetry and diffuse scattering for the studied system has been undertaken. The symmetry of the system explains the extinction pattern, taking the form of curves, on the diffuse scattering planes. We have also tested the relationship between the average structure model and scattering intensities. Two models, differing in their representation of overlapping atoms, were used. In the case of diffuse scattering the difference between resulting intensities is immense, while for the Bragg intensities it is much smaller. This sensitivity of diffuse scattering could potentially be used to improve the description of the average structure.

• 出版日期2016-8
• 单位南阳理工学院