Measurement evidence
The Advent of Electrically Conducting Double-Helical Metal-Organic Frameworks Featuring Butterfly-Shaped Electron-Rich π-Extended Tetrathiafulvalene Ligands · Gordillo M.A., Benavides P.A., Panda D.K. et al. · ACS Applied Materials and Interfaces · 2020 · 12955-12961
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
1a pressed MOF pellet · Pellet
PXRD of pelletized 1 and 1a before and after electrical measurements; SI Figure S4 reports good agreement
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD stability after electrical measurements | PXRD patterns before and after electrical measurements were in good agreement | — | — | Text Qualitative | S-6 · Supporting figures · Figure S4 |
1, activated pristine dhMOF · Powder
Experimental PXRD of activated pristine dhMOF compared with simulated SXRD pattern
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Activated pristine dhMOF phase purity | PXRD consistent with simulated pattern, confirming phase-pure bulk material | — | — | Text Qualitative | 3 · Synthesis and Structural Characterization · Figure 2a |
1a, iodine-treated washed evacuated dhMOF · Powder
PXRD of iodine-treated, hexane-washed and evacuated 1a compared with pristine 1
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Iodine-treated 1a crystallinity retention | Peaks at same positions as pristine but broader and weaker; framework remained mostly crystalline | — | — | Text Qualitative | 3 · Synthesis and Structural Characterization · Figure 2a |
1, activated pristine dhMOF · Powder
Structure determination of orange plate-like pristine dhMOF crystals; solvent molecules omitted in figure for clarity; SI/CIF: Bruker D8 Venture/Quest, Mo Kalpha 0.71073 A, 133(2) K, P-1 triclinic refinement
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Unit cell length a | 16.0799(18) A | — | (18) | SI Table Exact Reported | CIF crystallographic metadata |
| Unit cell length b | 18.649(2) A | — | (2) | SI Table Exact Reported | CIF crystallographic metadata |
| Unit cell length c | 19.390(2) A | — | (2) | SI Table Exact Reported | CIF crystallographic metadata |
| Unit cell volume | 5123.0(10) A3 | — | (10) | SI Table Exact Reported | CIF crystallographic metadata |
| Calculated crystal density | 1.465 g/cm3 | — | — | SI Table Exact Reported | CIF crystallographic metadata |
| CIF chemical formula sum | C108 H94 O26 S8 Zn3 | — | — | SI Table Exact Reported | CIF crystallographic metadata |
| Refinement R1 for observed data | R1 = 0.1046 for I>2sigma(I) | — | — | SI Table Exact Reported | CIF crystallographic metadata |
| Ovoid cavity long dimension | 19.6 A | — | — | Text Exact Reported | 2 · Synthesis and Structural Characterization · Figure 1 |
| Ovoid cavity short dimension | 16.1 A | — | — | Text Exact Reported | 2 · Synthesis and Structural Characterization · Figure 1 |
| ExTTFTB 1,3-dithiolene dihedral angle in dhMOF | 62 deg | — | — | Text Exact Reported | 2 · Synthesis and Structural Characterization · Figure 1 |
| SCXRD framework formula | Zn3(ExTTFTB)2(H2O)4.6EtOH | — | — | Text Exact Reported | 2 · Synthesis and Structural Characterization · Figure 1 |
| Space group | P-1 | — | — | Text Exact Reported | 2 · Synthesis and Structural Characterization · Figure 1 |
| Short intermolecular S...S distance between adjacent strands | ~3.8 A | — | — | Text Approximate | 2 · Synthesis and Structural Characterization · Figure 1 |