TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data

Jha, K.K.; Gruza, B.; Kumar, P.; Chodkiewicz, M.L.; Dominiak, P.M.

doi:10.1107/S2052520620002917

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Comparison of U_eq/U_iso (Å²) for (a) non-hydrogen and (b) hydrogen atoms obtained from reported neutron data and IAM and TAAM refinements with X-ray data at 0.8 Å resolution for selected structures (23, 24, 49, 80, 81). Hydrogen atoms were refined with isotropic displacement parameters.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 76| Part 3| June 2020| Pages 296-306

https://doi.org/10.1107/S2052520620002917

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