Simple geometric modelling based on MOF-74 crystal structure and water-water hydrogen-bond O-O distance
geometric model of pore-filling H2O in Co-MOF-74 channels · Model
Modelled feasibility of a continuous chain of non-coordinated H2O molecules within Co-MOF-74 channels; hydrogen atoms omitted for clarity.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| geometric feasibility of continuous water chain | Simple geometric modelling supports formation of a continuous chain of non-coordinated H2O molecules within Co-MOF-74 channels. | — | — | Text Qualitative | S-13 · Section S9 · Figures S8-S9 |
| O-O distance used for H2O hydrogen-bond geometric model | 2.8 +/- 0.1 A | 2.8 angstrom | +/- 0.1 A | Text Exact Reported | S-13 · Section S9 · Figures S8-S9 |