Measurement evidence
Two isostructural linear coordination polymers: The size of the metal ion impacts the electrical conductivity · Dutta B., Dey A., Naskar K. et al. · New Journal of Chemistry · 2018 · 10309-10316
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
compound 2 as-synthesised colourless prism crystals/bulk sample · Single Crystal
PXRD at room temperature; TGA 30-600 deg C under nitrogen.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| TGA decomposition onset | 100 deg C | — | — | Text Rounded Reported | 3 · TGA and PXRD analysis · Fig. S3 cited |
| bulk PXRD agreement with simulated pattern | good agreement | — | — | Text Qualitative | 3 · TGA and PXRD analysis · Figs. S4-S5 cited |
compound 2 as-synthesised colourless prism crystals/bulk sample · Single Crystal
Single crystals with suitable dimensions; crystallographic table and selected bond details are in SI Tables S1-S3.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit-cell beta | 115.529(1) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| CCDC deposition number | CCDC 1814459 | — | — | Text Exact Reported | CIF first block · CIF metadata |
| Cd-N(4-spy) bond length range maximum | 2.317(2)-2.332(2) angstrom | — | (2) | Text Range | 3 · Structural descriptions |
| Cd-N(4-spy) bond length range minimum | 2.317(2)-2.332(2) angstrom | — | (2) | Text Range | 3 · Structural descriptions |
| Cd-O(adc) bond length | 2.296(2) angstrom | — | (2) | Text Exact Reported | 3 · Structural descriptions |
| Cd-O(aqua) axial bond length | 2.299(2) angstrom | — | (2) | Text Exact Reported | 3 · Structural descriptions |
| unit-cell a | 10.0651(3) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| unit-cell b | 33.3266(12) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| unit-cell c | 9.1584(3) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| calculated density | 1.493 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| formula weight | 622.93 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| GOF on F2 | 1.077 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| O...O hydrogen-bond separation | 2.701 angstrom | — | — | Text Exact Reported | 3 · Structural descriptions |
| absorption coefficient mu | 0.833 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| final R1 index for I > 2 sigma(I) | 0.0276 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| space group | C2/c | — | — | Text Exact Reported | 3 · Structural descriptions |
| unit-cell volume | 2772.12(16) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| final wR2 index for I > 2 sigma(I) | 0.0688 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| Z | 4 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
compound 1 as-synthesised colourless prism crystals/bulk sample · Single Crystal
PXRD at room temperature; TGA 30-600 deg C under nitrogen.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| TGA decomposition onset | 140 deg C | — | — | Text Rounded Reported | 3 · TGA and PXRD analysis · Fig. S3 cited |
| bulk PXRD agreement with simulated pattern | good agreement | — | — | Text Qualitative | 3 · TGA and PXRD analysis · Figs. S4-S5 cited |
compound 1 as-synthesised colourless prism crystals/bulk sample · Single Crystal
Single crystals with suitable dimensions; crystallographic table and selected bond details are in SI Tables S1-S3.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit-cell beta | 115.385(2) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| CCDC deposition number | CCDC 1814460 | — | — | Text Exact Reported | CIF second block · CIF metadata |
| unit-cell a | 9.8300(5) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| unit-cell b | 32.8664(17) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| unit-cell c | 9.1401(5) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| calculated density | 1.434 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| formula weight | 575.90 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| GOF on F2 | 1.112 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| O...O hydrogen-bond separation | 2.716 angstrom | — | — | Text Exact Reported | 3 · Structural descriptions · Fig. 1c |
| absorption coefficient mu | 0.968 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| final R1 index for I > 2 sigma(I) | 0.0337 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| space group | C2/c | — | — | Text Exact Reported | 3 · Structural descriptions |
| unit-cell volume | 2667.8(2) | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| final wR2 index for I > 2 sigma(I) | 0.0831 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| Z | 4 | — | — | SI Table Exact Reported | 2 · Crystal data and refinement parameters · Table S1 |
| Zn-N(4-spy) bond length range maximum | 2.140(2)-2.148(2) angstrom | — | (2) | Text Range | 3 · Structural descriptions |
| Zn-N(4-spy) bond length range minimum | 2.140(2)-2.148(2) angstrom | — | (2) | Text Range | 3 · Structural descriptions |
| Zn-O(adc) bond length | 2.136(1) angstrom | — | (1) | Text Exact Reported | 3 · Structural descriptions |
| Zn-O(aqua) axial bond length | 2.100(1) angstrom | — | (1) | Text Exact Reported | 3 · Structural descriptions |