Measurement evidence
Solvent-Directed Assembly of π-Stacked 3D Metal-Organic Frameworks with Tunable Conductivity Enhanced by C60 Encapsulation · Tang X., Wang X., Su S. et al. · Journal of the American Chemical Society · 2025 · 20899-20908
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
NU-4003 · Single Crystal
PXRD compared with simulated patterns for phase purity of NU-4000-NU-4003 and NU-4003-C60
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| phase purity by PXRD | experimental and simulated PXRD patterns matched for NU-4000-NU-4003; NU-4003-C60 closely aligns with NU-4003 | — | — | Text Qualitative | main p002-p006 / journal p20900-p20904 · Synthesis and Structural Characterization · Figure 2a,b |
NU-4000 · Single Crystal
100 K under nitrogen cryostream; structures solved with SHELXT and refined with SHELXL/Olex2
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell volume | 8068.8 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| crystal system | Tetragonal | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| calculated density | 0.955 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| empirical formula | C120H60Cu2O25 | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4000 guest vol | ~52.0% volume occupied by anions and solvents | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| space group | P4bm | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4000 stack | ~4.5 A staggered interlayer distance | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| unit cell dimensions | a = 33.0015(3) A; b = 33.0015(3) A; c = 7.4087(2) A | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
NU-4001 · Single Crystal
100 K under nitrogen cryostream; structures solved with SHELXT and refined with SHELXL/Olex2
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell volume | 3994.5 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| crystal system | Triclinic | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| calculated density | 1.313 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| empirical formula | C60H30Cu2O12 | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4001 free vol | ~49.2% free volume | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| space group | P-1 | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4001 stack close | 3.4 A closest AB stacking distance | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| unit cell dimensions | a = 11.8721(4) A; b = 18.9607(4) A; c = 20.0990(4) A | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
NU-4002 · Single Crystal
100 K under nitrogen cryostream; structures solved with SHELXT and refined with SHELXL/Olex2
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell volume | 7024.02 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| crystal system | Monoclinic | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| calculated density | 1.102 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| empirical formula | C60H30Cu3O14 | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4002 guest vol | ~43.2% total volume occupied by guest molecules | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| space group | P21/n | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4002 stack close | 3.4 A slipped AA stacking distance | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| unit cell dimensions | a = 19.7029(7) A; b = 10.6145(6) A; c = 33.6969(14) A | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
NU-4003 · Single Crystal
100 K under nitrogen cryostream; structures solved with SHELXT and refined with SHELXL/Olex2
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell volume | 3401.93 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4003 channel diam | ~11.5 A tube-like hydrophobic channel diameter | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| crystal system | Trigonal | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| calculated density | 1.153 | — | — | SI Table Rounded Reported | SI p007 / S7 · Table S1 · Table S1 |
| empirical formula | C60H30Cu3O15 | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4003 guest vol | ~38.1% total volume occupied by anions and guest molecules | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| space group | P-31c | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |
| nu4003 stack 1 | 3.5 A AA stacking interlayer distance | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| nu4003 stack 2 | 3.7 A AA stacking interlayer distance | — | — | Text Approximate | main p003-p004 / journal p20901-p20902 · Structure Analysis and Description · Figure 1 |
| unit cell dimensions | a = 23.2463(2) A; b = 23.2463(2) A; c = 7.26920(10) A | — | — | SI Table Exact Reported | SI p007 / S7 · Table S1 · Table S1 |