PXRD with Rietveld refinement against DFT-optimised model
iGMOF1 black powder · Powder
Cu Kalpha PXRD; Rietveld refinement in Rigaku SmartLab Studio; structural units treated as rigid bodies.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| HCTP centroid offset from neighbouring HATP ligands | centroid-centroid displacement approx. 0.8 A | 0.8 angstrom | approx. | Text Approximate | 4 · Results and Discussion · Figure 2c,d |
| Calculated HATP/HCTP interplanar distance in iGMOF1 | dHATP/HCTP approx. 3.3 A | 3.3 angstrom | approx. | Text Approximate | 4 · Results and Discussion · Figure 2c,d |
| iGMOF1 Rietveld Rp | Rp = 5.60 % | 0.056 fraction | — | Figure Axis Exact Reported | S5 · Figure S2 · Figure S2 |
| iGMOF1 Rietveld Rwp | Rwp = 7.52 % | 0.0752 fraction | — | Figure Axis Exact Reported | S5 · Figure S2 · Figure S2 |
| Rietveld-refined space group | orthorhombic C2mm | — | — | Text Qualitative | 3 · Results and Discussion · Figure S2 |
| Temperature-dependent PXRD stability of iGMOF1 | crystalline structure remained intact at least up to 100 deg C | 373.15 K | at least | Text Rounded Reported | 6 · Results and Discussion · Figure S13 |
| iGMOF1 Rietveld unit-cell a | a = 21.82306 A | 21.82306 angstrom | — | Figure Axis Exact Reported | S5 · Figure S2 · Figure S2 |
| iGMOF1 Rietveld unit-cell b | b = 37.48085 A | 37.48085 angstrom | — | Figure Axis Exact Reported | S5 · Figure S2 · Figure S2 |
| iGMOF1 Rietveld unit-cell c | c = 6.61077 A | 6.61077 angstrom | — | Figure Axis Exact Reported | S5 · Figure S2 · Figure S2 |