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 5
Quantum-refined structures of the bidentate ligand in the FeV cluster of V nitrogenase (small QM model) with different interpretations of the ligand: (a) CO₃²⁻ in a vacuum, (b) CO₃²⁻ with $[\varepsilon]$ = 80, (c) HCO₃⁻ with $[\varepsilon]$ = 80 and (d) NO₃⁻ with $[\varepsilon]$ = 80. The mF_o − DF_c difference maps are contoured at +3σ (green) and −3σ (red).

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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