Measurement evidence
Synthesis of a Cd(ii) based 1D coordination polymer by: In situ ligand generation and fabrication of a photosensitive electronic device · Dutta B., Jana R., Sinha C. et al. · Inorganic Chemistry Frontiers · 2018 · 1998-2005
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Yellow needle crystals / bulk compound 1 · Single Crystal
Bulk sample at room temperature; Bruker D8 Advance; Cu Kalpha radiation; 2theta range 5-50.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase agreement | major peaks of as-synthesized 1 agree with simulated single-crystal data | — | — | Text Qualitative | 2000 · IR, TGA and PXRD analysis · Fig. S4 |
Yellow needle crystals / bulk compound 1 · Single Crystal
Suitable single crystal; Mo Kalpha radiation lambda = 0.71073 A; structure solved/refined with SHELX packages; SI Table S1/S2 and CIF available.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| absorption coefficient mu | 0.872 mm^-1 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| CCDC deposition number | CCDC 1847363 | — | — | Text Exact Reported | CIF header |
| Cd-N bond length to 4-nvp | 2.304(2) A | — | 0.002 A | Text Exact Reported | 2000 · Structural descriptions · Fig. 1a |
| Cd-O bond lengths from 2,2'-dsb chelating anions | 2.273(2)-2.532(2) A | — | 0.002 A | Text Range | 2000 · Structural descriptions · Fig. 1a |
| unit-cell length a | 7.7317(3) A | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| unit-cell angle alpha | 90 deg | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| unit-cell length b | 17.7115(8) A | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| unit-cell angle beta | 99.182(2) deg | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| unit-cell length c | 23.3846(10) A | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| unit-cell angle gamma | 90 deg | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| unit-cell volume | 3161.3(2) A^3 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| C(11) to ring R(2) C...R distance | 3.494 A | — | — | SI Table Exact Reported | 4 · Table S4 · Table S4 |
| C(11)-H(11) to ring R(2) H...R distance | 2.70 A | — | — | SI Table Exact Reported | 4 · Table S4 · Table S4 |
| C(30) to ring R(1) C...R distance | 3.609 A | — | — | SI Table Exact Reported | 4 · Table S4 · Table S4 |
| C(30)-H(30) to ring R(1) H...R distance | 2.85 A | — | — | SI Table Exact Reported | 4 · Table S4 · Table S4 |
| diffraction ambient temperature | 296(2) K | — | 2 K | Text Exact Reported | CIF diffraction metadata |
| crystal dimensions | 0.352 x 0.042 x 0.024 mm | — | — | Text Exact Reported | CIF experimental metadata |
| crystal system | monoclinic | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| data/parameters for refinement | 6201/416 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| calculated crystal density | 1.555 g cm^-3 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| coordination-polymer dimensionality | 1D zigzag chain polymer | — | — | Text Qualitative | 2000 · Structural descriptions · Fig. 1b |
| crystallographic formula | C34H30CdN2O6S2 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| formula weight | 739.13 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| goodness of fit on F^2 | 1.089 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| O(6)-H(6A)...O(5) angle | 164(4) deg | — | 4 deg | SI Table Exact Reported | 4 · Table S3 · Table S3 |
| O(6)-H(6A)...O(5) D...A distance | 2.727(3) A | — | 0.003 A | SI Table Exact Reported | 4 · Table S3 · Table S3 |
| O(6)-H(6B)...O(1) angle | 149(3) deg | — | 3 deg | SI Table Exact Reported | 4 · Table S3 · Table S3 |
| O(6)-H(6B)...O(1) D...A distance | 2.885(3) A | — | 0.003 A | SI Table Exact Reported | 4 · Table S3 · Table S3 |
| face-to-face pi-pi centroid distance | 3.627 A | — | — | Text Exact Reported | 2000 · Structural descriptions · Fig. 1d |
| pi-pi R(3) to R(4) ring-centroid distance | 3.627 A | — | — | SI Table Exact Reported | 4 · Table S5 · Table S5 |
| final R1 index for I > 2sigma(I) | R1 = 0.0280 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| observed reflections above threshold | 5517 | — | — | Text Exact Reported | CIF reflection metadata |
| total independent reflections | 6201 | — | — | Text Exact Reported | CIF reflection metadata |
| space group | P21/n | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| S-S bond length | 2.048(1) A | — | 0.001 A | Text Exact Reported | 2000 · Structural descriptions · Scheme 1 |
| final wR2 index for I > 2sigma(I) | wR2 = 0.0664 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| SCXRD wavelength | 0.71073 A | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |
| isolated crystalline yield | 0.10 g, yield 70% | — | — | Text Exact Reported | 1999 · Synthesis of compound |
| crystallographic Z | Z = 4 | — | — | SI Table Exact Reported | 2 · Table S1 · Table S1 |