Can the results of quantum refinement be improved with a continuum-solvation model?

Bergmann, J.; Oksanen, E.; Ryde, U.

doi:10.1107/S2052520621009574

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

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Figure 2
Quantum-refined structures of the FeV cluster with different sizes of the QM system and different interpretations of the bound ligand, replacing S2B: (a) OH⁻ with the small QM system in a vacuum, (b) OH⁻ with the large QM system in a vacuum, (c) OH⁻ with the small QM system and $[\varepsilon]$ = 80, and (d) NH²⁻ with the small QM system and $[\varepsilon]$ = 80. The mF_o −DF_c difference maps are contoured at +3σ (green) and −3σ (red). All systems were refined with ComQumX-2QM and two conformations of the QM system, namely one (86%, cyan) with the unknown ligand and the other (14%, grey) with S2B still bound.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 906-918

https://doi.org/10.1107/S2052520621009574

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