High-resolution synchrotron powder X-ray diffraction with simulated PXRD comparison
A-CuHHTP powder · Powder
Samples loaded in borosilicate capillaries in N2 glovebox, sealed with epoxy; Diamond Light Source I11; wavelength 0.82683 A; ambient collection.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| A-CuHHTP PXRD phase assignment | Relatively high crystallinity Cu3(HHTP)2; A-CuHHTP and C-CuHHTP showed relatively good agreement with simulated eclipsed and near-eclipsed patterns; no conclusive peak splitting. | — | — | Text Qualitative | p002-p003 / journal p9211-p9212 · Results & discussion · Fig. 2 |
| B-CuHHTP stacking assignment | B-CuHHTP showed significantly better agreement with the near-eclipsed stacking model. | — | — | Text Qualitative | p002-p003 / journal p9211-p9212 · Results & discussion · Fig. 2; SI Fig. S4 |
| Simulated eclipsed Cu3(HHTP)2 a parameter | a = 21.50 A | — | — | SI Table Exact Reported | p008 · Table S1 · Table S1 |
| Simulated near-eclipsed Cu3(HHTP)2 beta angle | beta = 74.80 deg | — | — | SI Table Exact Reported | p008 · Table S1 · Table S1 |