Measurement evidence
Oxidatively Doped Tetrathiafulvalene-Based Metal-Organic Frameworks for High Specific Energy of Supercapatteries · Ren Z.-H., Zhang Z.-R., Ma L.-J. et al. · ACS Applied Materials and Interfaces · 2023 · 6621-6630
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
1-ox · Single Crystal
PXRD of 1/1-ox and 2/2-ox compared with simulated patterns.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase retention after iodine treatment | PXRD peaks of 1-ox and 2-ox match pristine 1 and 2, respectively | — | — | Text Qualitative | p003 / 6623 · 2.2 · Figure 2b and Figure S4 |
1 crystals · Single Crystal
Representative crystal structure; refinement parameters in missing Table S1/CIF.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit-cell a parameter | 10.2356(5) A | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| unit-cell b parameter | 23.2049(12) A | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| unit-cell c parameter | 12.5870(6) A | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| crystal system | orthorhombic | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| packing densityMarked as a best value within this paper | 1.541 g cm^-3 | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| R1 refinement value for I>2sigma(I) | 0.0868 | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| space group | Pnna | — | — | Text Exact Reported | p002 / 6622 · 2.1 · Table S1 referenced |
| single-crystal data collection temperature | 120(2) K | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| network topology | 3D 8-fold interpenetrating diamond-like dia network | — | — | Text Qualitative | p002 / 6622 · 2.1 · Figure 1 |
| solvent-accessible volume | 376.8 A3, 12.6% of unit-cell volume | 12.6 % | — | Text Exact Reported | p002 / 6622 · 2.1 |
| unit-cell volume | 2989.6(3) A3 | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| shortest S...S distance between TTF moieties | 3.640(3) A | — | (3) | Text Exact Reported | p003 / 6623 · 2.1 |
| TTF face-to-face interaction distance | 3.641(5) A | — | (5) | Text Exact Reported | p003 / 6623 · 2.1 · Figure S2b referenced |
2 crystals · Single Crystal
Isostructural with 1; refinement parameters in missing Table S1/CIF.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit-cell a parameter | 10.6223(14) A | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| unit-cell b parameter | 22.625(4) A | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| unit-cell beta angle | 99.78(3) deg | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| unit-cell c parameter | 12.9330(16) A | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| crystal system | orthorhombic | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| packing density | 1.496 g cm^-3 | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| R1 refinement value for I>2sigma(I) | 0.0655 | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| space group | Pnna | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| single-crystal data collection temperature | 223(2) K | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |
| solvent-accessible volumeMarked as a best value within this paper | 406.0 A3, 13.1% of unit-cell volume | 13.1 % | — | Text Exact Reported | p002 / 6622 · 2.1 |
| unit-cell volume | 2476 A3 | — | — | SI Table Exact Reported | p029 · 4. Table · Table S1 |