Reducing dynamical electron scattering reveals hydrogen atoms

Clabbers, M.T.B.; Gruene, T.; van Genderen, E.; Abrahams, J.P.

doi:10.1107/S2053273318013918

Acta Crystallographica Section A
Acta Crystallographica
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Figure 3
Likelihood-based corrections for dynamical scattering. (a) F_o versus F_c plot for IRELOH where $[f(|{F}_{\rm o}|) = {({{|{F}_{\rm c}|}^{2}+{|{F}_{\rm e}|}^{2}})}^{1/2}]$ is a hyperbolic function with an expected dynamical scattering error term of $[\langle {|{F}_{\rm e}|}^{2}\rangle]$ = 1.51 as determined by least-squares fitting, and where $[g(|{F}_{\rm o}|) = |{F}_{\rm c}|]$ shows a perfect linear correlation. (b) Zoomed-in version on the lower intensity reflections, as marked with a grey box in (a). (c) $[\langle {|{F}_{\rm e,bin}|}^{2}\rangle]$ as a function of the resolution, where we fitted an exponential curve f(x) = a exp(bx) + c exp(dx) with parameters a = 3.64, b = 0.058, c = −24.67 and d = −2.38. (d) F_o versus F_c plot after applying the likelihood-based corrections shows an improved correlation between F_o and F_c with an error of $[\langle {|{F}_{\rm e}|}^{2}\rangle]$ = 0.33.

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ISSN: 2053-2733

Volume 75| Part 1| January 2019| Pages 82-93

https://doi.org/10.1107/S2053273318013918

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