Measurement evidence
Redox-Active Mixed-Linker Metal–Organic Frameworks with Switchable Semiconductive Characteristics for Tailorable Chemiresistive Sensing · Zhou X.-C., Liu C., Su J. et al. · Angewandte Chemie - International Edition · 2023 · e202211850
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Mn2[TTF]0.49[NiS4]0.51 single crystal · Single Crystal
Local CIF text for CCDC 2174846-like structure.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CIF space group | P 65 | — | — | Text Exact Reported | CIF · space group |
Mn2[TTF]x[NiS4]1-x powder series · Powder
Room-temperature PXRD; Cu radiation; scan speed 0.1 s/step; solvent/vapour stability tests on Mn2[TTF]0.49[NiS4]0.51.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase assignment across linker ratios | similar peak positions; same structure as single-linker-based MOFs | — | — | Text Qualitative | 3 · Results and Discussion · Figure 2a |
| crystallinity retention after solvent/vapour exposure | maintains crystallinity in ethanol, acetone, and saturated water vapor for 24 h | — | — | Text Exact Reported | 3 · Results and Discussion · Figure 2e |
Mn2[TTF]0.49[NiS4]0.51 single crystal · Single Crystal
Data collected under nitrogen cryoflow at 193 K according to SI methods; Table S1 reports refinement parameters at 296.15 K in the table/CIF.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit-cell a | 19.4039(7) | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| unit-cell b | 19.4039(7) | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| unit-cell c | 21.0208(7) | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| one-dimensional channel size | 0.74 nm | — | — | Text Rounded Reported | 3 · Results and Discussion · Figure S11 |
| crystal system | hexagonal | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| CIF formula sum | C32.96 H20 Mn2 Ni0.52 O10 S4 | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| unit-cell gamma | 120 | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| refined NiS4 fragment occupancy | 0.52 | — | — | Text Rounded Reported | 2 · Results and Discussion · Figure 1 |
| R1 for I >= 2sigma(I) | 0.0538 | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| space group | P65 | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| shortest interligand S...S distance | ca. 3.73 A | — | — | Text Approximate | 2 · Results and Discussion · Figure S4 |
| refined TTF fragment occupancy | 0.48 | — | — | Text Rounded Reported | 2 · Results and Discussion · Figure 1 |
| unit-cell volume | 6854.2(5) | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| wR2 for I >= 2sigma(I) | 0.1149 | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |
| Z | 6 | — | — | SI Table Exact Reported | 26 · Table S1 · Table S1 |