Measurement evidence
Semiconducting lanthanide polymers of pyridine-2,6-dicarboxylate: Hydrothermal synthesis, structural characterization, electrical conductivity and luminescence properties · Ay B., Yildiz E., Kani I. · Polyhedron · 2018 · 1-8
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
compound 1 colourless crystals · Single Crystal
Room-temperature experimental PXRD compared with computer-simulated pattern from single-crystal X-ray data.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase purity | Experimental and simulated PXRD peak positions in good agreement; pure crystalline phase. | — | — | Text Qualitative | 6 · 3.3. Thermal analysis and PXRD patterns · Fig. S8 |
compound 1 colourless crystals · Single Crystal
296(2) K; wavelength 0.71073 A; absorption corrected; full-sphere data collection.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell a | a = 7.0177(10) A | 7.0177 A | (10) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell alpha | alpha = 112.95(5) deg | 112.95 deg | (5) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell b | b = 10.9132(16) A | 10.9132 A | (16) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell beta | beta = 96.256(5) deg | 96.256 deg | (5) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell c | c = 12.4544(18) A | 12.4544 A | (18) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell gamma | gamma = 95.013(5) deg | 95.013 deg | (5) | Table Exact Reported | 2 · Table 1 · Table 1 |
| calculated density | 1.942 g/cm3 | 1.942 g/cm3 | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| formula weight | 529.91 g/mol | 529.91 g/mol | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| mean plane angle between upper and lower squares | 8.80 deg for 1 | 8.8 deg | — | Text Exact Reported | 4 · 3.1. Structure description of 1 and 2 · Fig. 2 |
| final R1 for I > 2sigma(I) | R1 = 0.0232 | 0.0232 | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| space group | P -1 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell volume | 864.2(2) A^3 | 864.2 A^3 | (2) | Table Exact Reported | 2 · Table 1 · Table 1 |
| isolated yield based on La | 93.3% yield (based on La) | 93.3 % | — | Text Exact Reported | 2 · 2.2. Synthesis |
compound 2 violet crystals · Single Crystal
Room-temperature experimental PXRD compared with computer-simulated pattern from single-crystal X-ray data.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase purity | Experimental and simulated PXRD peak positions in good agreement; pure crystalline phase. | — | — | Text Qualitative | 6 · 3.3. Thermal analysis and PXRD patterns · Fig. S8 |
compound 2 violet crystals · Single Crystal
296(2) K; wavelength 0.71073 A; absorption corrected; full-sphere data collection.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell a | a = 6.9370(2) A | 6.937 A | (2) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell alpha | alpha = 112.803(10) deg | 112.803 deg | (10) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell b | b = 10.8872(3) A | 10.8872 A | (3) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell beta | beta = 95.7460(10) deg | 95.746 deg | (10) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell c | c = 12.3184(3) A | 12.3184 A | (3) | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell gamma | gamma = 95.0290(10) deg | 95.029 deg | (10) | Table Exact Reported | 2 · Table 1 · Table 1 |
| calculated density | 2.096 g/cm3 | 2.096 g/cm3 | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| formula weight | 535.24 g/mol | 535.24 g/mol | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| Nd-Nd separation in four-metal-membered ring | 9.237 A | 9.237 A | — | Text Exact Reported | 5 · 3.1. Structure description of 1 and 2 |
| Nd-Nd distance in binuclear unit | 4.263 A | 4.263 A | — | Text Exact Reported | 4 · 3.1. Structure description of 1 and 2 |
| Nd-O(carboxylate) bond length range maximum | 2.525 A | 2.525 A | — | Text Rounded Reported | 5 · 3.1. Structure description of 1 and 2 · Table 2 |
| Nd-O(carboxylate) bond length range minimum | 2.429 A | 2.429 A | — | Text Rounded Reported | 5 · 3.1. Structure description of 1 and 2 · Table 2 |
| mean plane angle between upper and lower squares | 8.21 deg for 2 | 8.21 deg | — | Text Exact Reported | 4 · 3.1. Structure description of 1 and 2 · Fig. 2 |
| final R1 for I > 2sigma(I) | R1 = 0.0177 | 0.0177 | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| space group | P -1 | — | — | Table Exact Reported | 2 · Table 1 · Table 1 |
| unit cell volume | 845.17(4) A^3 | 845.17 A^3 | (4) | Table Exact Reported | 2 · Table 1 · Table 1 |
| isolated yield based on Nd | 76% yield (based on Nd) | 76 % | — | Text Exact Reported | 2 · 2.3. Synthesis |