Measurement evidence
Electrical conductivity and electroluminescence of a new anthracene-based metal-organic framework with π-conjugated zigzag chains · Chen D., Xing H., Su Z. et al. · Chemical Communications · 2016 · 2019-2022
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
As-synthesised bulk NNU-27 · Powder
Radiation lambda = 0.15417 nm; 2theta range 3 to 40 degrees.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase match | as-synthesized bulk NNU-27 is in accordance with the simulated pattern | — | — | Text Qualitative | p003 · Structure/characterisation · Figure S2 |
NNU-27 single crystal for X-ray diffraction · Single Crystal
Room-temperature data collection; graphite-monochromated Mo Kalpha radiation, lambda = 0.71073 A; absorption corrections by SADABS.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell a | 30.871(3) | — | (3) | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| unit cell b | 30.871(3) | — | (3) | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| unit cell c | 10.6581(14) | — | (14) | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| unit cell volume | 10157(2) | — | (2) | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| calculated crystal density | 0.813 | — | — | Table Exact Reported | text · CIF |
| crystal system | Tetragonal | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| SCXRD measurement temperature | 296(2) | — | (2) | Table Exact Reported | text · CIF |
| Final R1 for I > 2sigma(I) | R1 = 0.0581 | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| Final wR2 for I > 2sigma(I) | wR2 = 0.1666 | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| empirical formula | C74H54O10N2Na2Zn | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| formula weight | 1242.54 | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| goodness-of-fit on F2 | 0.998 | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| face-to-face distance of adjacent ligands | about 3.420 A | — | — | Text Approximate | p003 · Structure discussion · Figure 1 |
| pore diameter dimension 1 | 16 x 16 A | — | — | Text Rounded Reported | p003 · Structure discussion · Figure 1 |
| pore diameter dimension 2 | 16 x 16 A | — | — | Text Rounded Reported | p003 · Structure discussion · Figure 1 |
| reflections collected / unique | 42799 / 3651 | 3651 unique reflections | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| R(int) | 0.1030 | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| space group | P42/nbc | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |
| Z | 4 | — | — | SI Table Exact Reported | p003 · Table S1 · Table S1 |