PXRD with Le Bail fitting
Cu3(HHTATP)2 dark powder · Powder
Rigaku MiniFlex, Cu Kalpha, 3-50 deg 2theta, 0.02 deg interval, 1 deg min-1; FullProf Le Bail fit to near-eclipsed AA structure.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Le Bail lattice parameter a | 21.25088 A | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail alpha angle | 92.15395 deg | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail lattice parameter b | 21.53274 A | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail beta angle | 96.09045 deg | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail lattice parameter c | 6.61255 A | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail X2 | 1.86 | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail gamma angle | 119.32151 deg | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail Rexp | 3.80% | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail Rp | 7.69% | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Le Bail Rwp | 5.19% | — | — | SI Table Exact Reported | S10 · Table S1 · Table S1 |
| Bulk phase purity | confirmed by Le Bail fitting of PXRD pattern | — | — | Text Qualitative | 29768 · Results and Discussion · Figure S3; Table S1 |