Measurement evidence
Electrically Conductive Photoluminescent Porphyrin Phosphonate Metal–Organic Frameworks · Zorlu Y., Wagner L., Tholen P. et al. · Advanced Optical Materials · 2022 · 2200213
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
GTUB3 single crystals / crystal powder · Single Crystal
RIGAKU 2200 DMAX with CuKalpha radiation, lambda = 0.154 nm, 40 kV and 40 mA; 2theta scan 5-50 deg; compared with simulated pattern from Mercury.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase comparison | experimental pattern compared with simulated GTUB3; ZnO comparison shown | — | — | Caption Qualitative | S18 · 9. Powder XRD Measurement · Figures S12-S13 |
GTUB3 single crystals / crystal powder · Single Crystal
Bruker APEX II QUAZAR; MoKalpha radiation, lambda = 0.71073 A; data collected at 296 K; solved with SHELXT and refined with SHELXL/Olex2; SQUEEZE applied.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CCDC deposition number | CCDC 2052211 | — | — | Text Exact Reported | 5 · Experimental Section |
| unit cell a | 33.888(14) A | — | (14) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| unit cell b | 12.284(5) A | — | (5) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| unit cell beta | 105.12(2) deg | — | (2) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| unit cell c | 32.818(12) A | — | (12) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| unit cell volume | 13189(9) A3 | — | (9) | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| crystal size | 0.095 x 0.056 x 0.043 mm3 | — | — | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| crystal system | Monoclinic | — | — | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| calculated density | 1.067 g cm-3 | — | — | SI Table Exact Reported | S4 · Table S1 · Table S1 |
| final R1 for I > 2sigma(I) | R1 = 0.1568 | — | — | SI Table Exact Reported | S4 · Table S1 · Table S1 |
| final wR2 for I > 2sigma(I) | wR2 = 0.3840 | — | — | SI Table Exact Reported | S4 · Table S1 · Table S1 |
| formula of refinement model | C44H30CuN4O12P4Zn | — | — | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| formula weight | 1059.51 g mol-1 | — | — | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| porphyrin core separation | ca. 4.2 A | — | — | Text Approximate | 2-3 · Introduction; 2.2 Structure of GTUB3 · Figure 1C |
| Rint | 0.1231 | — | — | SI Table Exact Reported | S4 · Table S1 · Table S1 |
| potential solvent area fraction | 43.3% | — | — | Text Exact Reported | S2 · 2. Single-crystal X-ray Diffraction Studies |
| potential solvent area volume | 5704.9 A3 | — | — | Text Exact Reported | S2 · 2. Single-crystal X-ray Diffraction Studies |
| space group | C2/c | — | — | SI Table Exact Reported | S3 · Table S1 · Table S1 |
| framework dimensionality | 3D structure | — | — | Text Qualitative | 3 · 2.2 Structure of GTUB3 · Figure 1 |
| Z | 8 | — | — | SI Table Exact Reported | S4 · Table S1 · Table S1 |