Measurement evidence
Diverse π-π Stacking motifs modulate electrical conductivity in tetrathiafulvalene-based metal-organic frameworks · Xie L.S., Alexandrov E.V., Skorupskii G. et al. · Chemical Science · 2019 · 8558-8565
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
As-synthesised bulk powder of compound 1 · Powder
Cu Kalpha Bragg-Brentano PXRD on powders; compared with simulated SCXRD patterns and activation states.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase assignment and activation response | PXRD phase-pure; dried sample loses crystallinity; supercritical CO2 activation gives crystalline sample | — | — | Caption Qualitative | S20 · PXRD patterns · Fig. S7 |
As-synthesised bulk powder of compound 2 · Powder
Cu Kalpha Bragg-Brentano PXRD on powders; compared with simulated SCXRD patterns and activation states.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase assignment and activation response | PXRD phase-pure; vacuum-activated sample remains crystalline | — | — | Caption Qualitative | S21 · PXRD patterns · Fig. S8 |
As-synthesised bulk powder of compound 3 · Powder
Cu Kalpha Bragg-Brentano PXRD on powders; compared with simulated SCXRD patterns and activation states.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase assignment and activation response | PXRD phase-pure; vacuum activation loses crystallinity; supercritical CO2 activation gives crystalline sample | — | — | Caption Qualitative | S22 · PXRD patterns · Fig. S9 |
Solvated single crystal of compound 1 · Single Crystal
Low-temperature 100 K diffraction; Cu Kalpha for 1 and Mo Kalpha for 2 and 3.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Unit-cell volume | 94614 | — | — | SI Table Rounded Reported | S9 · Crystal data and structure refinement · Table S1 |
| Calculated crystallographic density | 0.939 | — | — | SI Table Exact Reported | S9 · Crystal data and structure refinement · Table S1 |
| Longest nearest-neighbour (S...S)min distance | 3.64 | — | — | Calculated From Reported Rounded Reported | S12 · Selected S...S contact distances · Table S4 |
| Final R1 index [I > 2sigma(I)] | 0.1142 | — | — | SI Table Exact Reported | S9 · Crystal data and structure refinement · Table S1 |
| Rectangular ligand ratio (RLR) | 1.7 | — | — | SI Table Exact Reported | S16 · Table S10 · Table S10 |
| Selected S...S contact-distance range | 3.447(6)-3.892(4) | — | — | SI Table Range | S12 · Selected S...S contact distances · Table S4 |
| SCXRD empirical formula | C272.5H132.2La8O77S32 [+ solvent] | — | — | SI Table Exact Reported | S9 · Crystal data and structure refinement · Table S1 |
| Space group | Ibam | — | — | SI Table Exact Reported | S9 · Crystal data and structure refinement · Table S1 |
| Underlying net topology | PE&M: 17-nodal new 3,4,6,7-c net; STR: 13-nodal new 3,4,6,7-c net | — | — | Caption Qualitative | 8562 · Topological analysis · Fig. 4 |
Solvated single crystal of compound 2 · Single Crystal
Low-temperature 100 K diffraction; Cu Kalpha for 1 and Mo Kalpha for 2 and 3.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Unit-cell volume | 3729.6 | — | — | SI Table Rounded Reported | S10 · Crystal data and structure refinement · Table S2 |
| Calculated crystallographic density | 1.592 | — | — | SI Table Exact Reported | S10 · Crystal data and structure refinement · Table S2 |
| Longest nearest-neighbour (S...S)min distance | 4.083 | — | — | Calculated From Reported Rounded Reported | S13 · Selected S...S contact distances · Table S5 |
| Final R1 index [I > 2sigma(I)] | 0.0484 | — | — | SI Table Exact Reported | S10 · Crystal data and structure refinement · Table S2 |
| Rectangular ligand ratio (RLR) | 2.07 | — | — | SI Table Exact Reported | S16 · Table S10 · Table S10 |
| Selected S...S contact-distance range | 3.789(3)-5.208(3) | — | — | SI Table Range | S13 · Selected S...S contact distances · Table S5 |
| SCXRD empirical formula | C37H24LaNO9S4 [+ solvent] | — | — | SI Table Exact Reported | S10 · Crystal data and structure refinement · Table S2 |
| Space group | P21/c | — | — | SI Table Exact Reported | S10 · Crystal data and structure refinement · Table S2 |
| Underlying net topology | PE&M: 6-nodal new 3,7-c net; STR: 4-nodal new 3,5-c net | — | — | Caption Qualitative | 8562 · Topological analysis · Fig. 4 |
Solvated single crystal of compound 3 · Single Crystal
Low-temperature 100 K diffraction; Cu Kalpha for 1 and Mo Kalpha for 2 and 3.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Unit-cell volume | 3274 | — | — | SI Table Rounded Reported | S11 · Crystal data and structure refinement · Table S3 |
| Calculated crystallographic density | 1.484 | — | — | SI Table Exact Reported | S11 · Crystal data and structure refinement · Table S3 |
| Longest nearest-neighbour (S...S)min distance | 7.072 | — | — | Calculated From Reported Rounded Reported | S14 · Selected S...S contact distances · Table S6 |
| Final R1 index [I > 2sigma(I)] | 0.0673 | — | — | SI Table Exact Reported | S11 · Crystal data and structure refinement · Table S3 |
| Rectangular ligand ratio (RLR) | 1.86 | — | — | SI Table Exact Reported | S16 · Table S10 · Table S10 |
| Selected S...S contact-distance range | 3.809(6)-7.650(8) | — | — | SI Table Range | S14 · Selected S...S contact distances · Table S6 |
| SCXRD empirical formula | C57H40La2N2O15S6 [+ solvent] | — | — | SI Table Exact Reported | S11 · Crystal data and structure refinement · Table S3 |
| Space group | P-1 | — | — | SI Table Exact Reported | S11 · Crystal data and structure refinement · Table S3 |
| Underlying net topology | PE&M: 10-nodal new 3,4,7-c net; STR: 2-nodal 3,4-c tfo | — | — | Caption Qualitative | 8562 · Topological analysis · Fig. 4 |