Measurement evidence
Triphenylene-Bridged Trinuclear Complexes of Cu: Models for Spin Interactions in Two-Dimensional Electrically Conductive Metal-Organic Frameworks · Yang L., He X., Dinca M. · Journal of the American Chemical Society · 2019 · 10475-10480
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
microcrystalline sample of complex 1 · Powder
Bruker Advance II, Cu Kalpha radiation, 40 kV/40 mA, 2 steps per second; thin layer on zero-background silicon plate.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| complex 1 PXRD impurity assessment | absence of impurity peaks; qualitative similarity to simulated pattern | — | — | Text Qualitative | S10 · Figure S7a |
microcrystalline sample of complex 2 · Powder
Bruker Advance II, Cu Kalpha radiation, 40 kV/40 mA, 2 steps per second; thin layer on zero-background silicon plate.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| complex 2 PXRD impurity assessment | absence of impurity peaks; qualitative similarity to simulated pattern | — | — | Text Qualitative | S10 · Figure S7b |
dark blue needle-shaped crystals of complex 1 · Single Crystal
Bruker D8/APEX-II CCD, Mo Kalpha radiation, 100(2) K; SHELXS/SHELXL-13 refinement.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| complex 1 unit cell a | 16.8057(1) A | — | (1) | SI Table Exact Reported | S13 · Table S1 |
| complex 1 alpha angle | 83.698(2) deg | — | (2) | SI Table Exact Reported | S13 · Table S1 |
| complex 1 average C-O bond length | 1.283(4) A | — | (4) | Text Exact Reported | p003 / article p.10477 |
| complex 1 unit cell b | 17.2937(1) A | — | (1) | SI Table Exact Reported | S13 · Table S1 |
| complex 1 beta angle | 80.855(2) deg | — | (2) | SI Table Exact Reported | S13 · Table S1 |
| complex 1 unit cell c | 24.2896(1) A | — | (1) | SI Table Exact Reported | S13 · Table S1 |
| complex 1 closest dimer C...C distance | 3.086(5) A | — | (5) | Text Exact Reported | p003 / article p.10477 · Figure 2b |
| complex 1 crystal system | triclinic | — | — | SI Table Qualitative | S13 · Table S1 |
| complex 1 calculated density | 1.366 mg/m3 (as printed) | — | — | SI Table Exact Reported | S13 · Table S1 |
| complex 1 formula weight | 1332.61 | — | — | SI Table Exact Reported | S13 · Table S1 |
| complex 1 gamma angle | 68.665(2) deg | — | (2) | SI Table Exact Reported | S13 · Table S1 |
| complex 1 R1 | 0.0592 | — | — | SI Table Exact Reported | S13 · Table S1 |
| complex 1 space group | P-1 | — | — | SI Table Qualitative | S13 · Table S1 |
| complex 1 unit cell volume | 6481.6(7) A3 | — | (7) | SI Table Exact Reported | S13 · Table S1 |
| complex 1 wR2 | 0.1646 | — | — | SI Table Exact Reported | S13 · Table S1 |
dark blue plate-shaped crystals of complex 2 · Single Crystal
Bruker D8/APEX-II CCD, Mo Kalpha radiation, 100(2) K; SHELXS/SHELXL-13 refinement.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| complex 2 unit cell a | 18.4103(1) A | — | (1) | SI Table Exact Reported | S14 · Table S2 |
| complex 2 alpha angle | 90 deg | — | — | SI Table Exact Reported | S14 · Table S2 |
| complex 2 average C-N bond length | 1.305(6) A | — | (6) | Text Exact Reported | p003 / article p.10477 |
| complex 2 unit cell b | 23.0536(1) A | — | (1) | SI Table Exact Reported | S14 · Table S2 |
| complex 2 beta angle | 103.463(2) deg | — | (2) | SI Table Exact Reported | S14 · Table S2 |
| complex 2 unit cell c | 15.5199(1) A | — | (1) | SI Table Exact Reported | S14 · Table S2 |
| complex 2 closest dimer C...C distance | 3.223(6) A | — | (6) | Text Exact Reported | p003 / article p.10477 · Figure 2d |
| complex 2 crystal system | monoclinic | — | — | SI Table Qualitative | S14 · Table S2 |
| complex 2 calculated density | 1.485 mg/m3 (as printed) | — | — | SI Table Exact Reported | S14 · Table S2 |
| complex 2 formula weight | 1432.10 | — | — | SI Table Exact Reported | S14 · Table S2 |
| complex 2 gamma angle | 90 deg | — | — | SI Table Exact Reported | S14 · Table S2 |
| complex 2 R1 | 0.0839 | — | — | SI Table Exact Reported | S14 · Table S2 |
| complex 2 space group | P21/c | — | — | SI Table Qualitative | S14 · Table S2 |
| complex 2 unit cell volume | 6406.0(7) A3 | — | (7) | SI Table Exact Reported | S14 · Table S2 |
| complex 2 wR2 | 0.2508 | — | — | SI Table Exact Reported | S14 · Table S2 |