Measurement evidence
Interdigitated conducting tetrathiafulvalene-based coordination networks · Bechu D., Xie L.S., Le Breton N. et al. · Chemical Communications · 2020 · 2407-2410
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Network 4 iodine-treated powder/crystals for EPR, PXRD, and EDX · Powder
PXRD patterns of 4 and 5 before and after treatment with 0.05 M I2 in CHCl3, compared with simulated single-crystal data.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| crystallinity after iodine solution oxidation | samples remained crystalline with retention of the original structure | — | — | Text Qualitative | p003 / journal p2409 · Oxidation discussion · Fig. 5 |
Network 4 as-synthesised single crystal · Single Crystal
Network 4; Bruker SMART CCD, Mo-Kalpha, 173 K; SHELXS/SHELXL refinement.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| a-axis | 36.6636 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| b-axis | 9.568 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| beta angle | 121.372 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| c-axis | 20.1665 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| crystal system | Monoclinic | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| formula | C41H27Cl9CoN6S18 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| R1 I>2sigma(I) | 0.0604 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| space group | C2/c | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| unit-cell volume | 6040.1 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| wR2 I>2sigma(I) | 0.1663 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| Z | 4 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
Network 4 iodine-treated single crystal · Single Crystal
Network 4 single crystals exposed to 0.05 M I2 for 3 h; oxidised sample structure determined.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| guest/counterion observation in oxidised 4 channels | CHCl3 observed; iodide-based residues not clearly identified | — | — | Text Qualitative | p003 / journal p2409 · Oxidation discussion |
Network 5 as-synthesised single crystal · Single Crystal
Network 5; Bruker SMART CCD, Mo-Kalpha, 173 K; SHELXS/SHELXL refinement.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| a-axis | 36.701 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| b-axis | 9.6026 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| beta angle | 121.187 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| c-axis | 20.217 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| crystal system | Monoclinic | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| formula | C41H27Cl9FeN6S18 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| R1 I>2sigma(I) | 0.0605 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| space group | C2/c | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| unit-cell volume | 6095.3 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| wR2 I>2sigma(I) | 0.1391 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| Z | 4 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
Ligand 1 in CH2Cl2 solution for cyclic voltammetry · Model
Molecular crystal structure; Bruker SMART CCD, Mo-Kalpha, 173 K; SHELXS/SHELXL refinement.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| a-axis | 13.6086(6) | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| b-axis | 12.8562(6) | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| beta angle | 97.382(2) | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| c-axis | 11.7791(6) | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| formula | C18H12N2S8 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| R1 I>2sigma(I) | 0.0309 | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| space group | P21/c | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
| unit-cell volume | 2043.73(17) | — | — | SI Table Exact Reported | p005 · X-ray crystallography · Table 1 |
Network 5 as-synthesised single crystal · Single Crystal
Main-text structural values for Fe network 5.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| EDT moiety bend in 5 | 34.36 deg | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| central TTF C=C distance in 5 | 1.333(4) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| Fe apical M-N distance | 2.110(3) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| Fe basal M-N distance 1 | 2.241(3) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| Fe basal M-N distance 2 | 2.250(3) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| S...S stacking distance maximum in 5 | 3.600(1) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| S...S stacking distance minimum in 5 | 3.530(1) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
Network 4 as-synthesised single crystal · Single Crystal
Main-text structural description for isostructural networks 4 and 5.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| EDT moiety bend in 4 | 34.27 deg | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| central TTF C=C distance in 4 | 1.337(4) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| Co apical M-N distance | 2.078(3) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| Co basal M-N distance 1 | 2.201(3) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| Co basal M-N distance 2 | 2.205(3) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| coordination-network dimensionality | one-dimensional coordination network along the c axis | — | — | Text Qualitative | p002 / journal p2408 · Structure discussion · Fig. 3 |
| metal-cation separation within chain | 10.10 A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| S...S stacking distance maximum in 4 | 3.598(1) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |
| S...S stacking distance minimum in 4 | 3.513(1) A | — | — | Text Exact Reported | p002 / journal p2408 · Structure discussion · Fig. 3 |