Measurement evidence
Copper(i) iodide coordination polymers with triazole substituted pyridine ligands: photophysical and electrical conductivity properties · Mishra S., Pandey D., Mishra K. et al. · New Journal of Chemistry · 2023 · 19751-19759
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
CP1 bulk powder · Powder
Bulk sample PXRD compared with simulated PXRD from SC-XRD; 2theta range 5-50 degrees in SI methods
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase purity by PXRD | experimental PXRD compared with simulated PXRD from SC-XRD; purity confirmed | — | — | Text Qualitative | 2 · Results and discussion · Fig. S6 |
CP1 needle-shaped single crystals · Single Crystal
Needle-shaped crystals; crystallographic data summarised in Table S1 and CIF CCDC 2262590
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell volume | 956.03(10) A^3 | — | (10) | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
| calculated crystal density | 2.339 g/cm3 | — | — | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
| framework dimensionality | 1D coordination polymer with Cu2I2 double chains | — | — | Text Qualitative | 2 · Structural analysis · Fig. 2 |
| shortest selected Cu-Cu distance | 2.750(3) A | — | (3) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| shortest selected Cu-I bond length | 2.6466(15) A | — | (15) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| selected Cu-N bond length | 2.038(7) A | — | (7) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| space group | P21/c | — | — | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
CP2 bulk powder · Powder
Bulk sample PXRD compared with simulated PXRD from SC-XRD; 2theta range 5-50 degrees in SI methods
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase purity by PXRD | experimental PXRD compared with simulated PXRD from SC-XRD | — | — | Caption Qualitative | 13 · X-Ray diffraction data · Fig. S7 |
CP2 yellow single crystals · Single Crystal
Yellow crystals; crystallographic data summarised in Table S1 and CIF CCDC 2262602
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell volume | 471.01(5) A^3 | — | (5) | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
| selected Cu-Cu distance | 2.8478(14) A | — | (14) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| calculated crystal density | 2.373 g/cm3 | — | — | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
| framework dimensionality | 1D coordination polymer with discrete Cu2I2 rhomboid SBU | — | — | Text Qualitative | 3 · Structural analysis · Fig. 3 |
| shortest selected Cu-I bond length | 2.6848(7) A | — | (7) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| shortest selected Cu-N bond length | 2.021(4) A | — | (4) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| space group | P-1 | — | — | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
CP3 bulk yellow powder · Powder
Bulk sample PXRD compared with simulated PXRD from SC-XRD; 2theta range 5-50 degrees in SI methods
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| bulk phase purity by PXRD | experimental PXRD compared with simulated PXRD from SC-XRD | — | — | Caption Qualitative | 14 · X-Ray diffraction data · Fig. S8 |
CP3 yellow rod-like single crystals · Single Crystal
Yellow rod-like crystals; crystallographic data summarised in Table S1 and CIF CCDC 2262603
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit cell volume | 902.12(5) A^3 | — | (5) | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
| selected Cu-Cu distance | 4.313 A | — | — | Table Rounded Reported | 4 · Structural analysis · Table 1 |
| calculated crystal density | 2.478 g/cm3 | — | — | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |
| framework dimensionality | 2D coordination polymer with zig-zag Cu-I network | — | — | Text Qualitative | 3 · Structural analysis · Fig. 4 |
| shortest selected Cu-I bond length | 2.6478(5) A | — | (5) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| shortest selected Cu-N bond length | 2.042(3) A | — | (3) | Table Exact Reported | 4 · Structural analysis · Table 1 |
| space group | P21/c | — | — | SI Table Exact Reported | 7 · X-Ray diffraction data · Table S1 |