Measurement evidence
Enhancement of Electrical Conductivity due to Structural Distortion from Linear to Nonlinear Dicarboxylato-Bridged Zn(II) 1D-Coordination Polymers · Naskar K., Sil S., Sahu N. et al. · Crystal Growth and Design · 2019 · 2632-2641
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
Compound 1 bulk crystals/powder · Single Crystal
Bruker D8 Advance; Mo Kalpha radiation lambda=0.71075 A, 40 kV/40 mA; 2theta 5-50 deg, room temperature.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase purity | main peaks of as-synthesised compound 1 matched simulated single-crystal data | — | — | Qualitative Qualitative | p004; article page 2635 · Results and Discussion · Figure S5 |
Compound 1 bulk crystals/powder · Single Crystal
Rigaku FRX RA generator with P200 detector; Mo Kalpha radiation, lambda = 0.71073 A; data collection at 93 K.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CCDC accession code | 1867287 | — | — | Table Exact Reported | p002; article page 2633 · X-ray Crystallography · Table 1 |
| C-H...pi distance range | 3.459(19)-3.685(8) A | — | — | SI Table Range | p003; SI page S3 · Table S1 · Table S1 |
| crystallographic A-level alert note | Poor-quality crystals; best available crystal selected | — | — | Text Qualitative | p002; SI page S2 · Crystallographic Data Analyses |
| goodness of fit in SI | 1.21 | — | — | Text Exact Reported | p003; SI page S3 · Structure Solution and Refinement |
| hydrogen-bonded O-O separation | 2.709 A | — | — | Text Exact Reported | p003; article page 2634 · Results and Discussion · Figure 2 |
| pi-pi ring-centroid distance range | 3.775(13)-3.799(5) A | — | — | SI Table Range | p003; SI page S3 · Table S1 · Table S1 |
| Rint | 0.2776 | — | — | Text Exact Reported | p002; SI page S2 · Data Reduction for 1 |
| space group | P21/n | — | — | Table Exact Reported | p002; article page 2633 · X-ray Crystallography · Table 1 |
| unit cell volume | 10674(3) A3 | — | (3) | Table Exact Reported | p002; article page 2633 · X-ray Crystallography · Table 1 |
Compound 2 bulk crystals/powder · Single Crystal
Bruker D8 Advance; Mo Kalpha radiation lambda=0.71075 A, 40 kV/40 mA; 2theta 5-50 deg, room temperature.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase purity | main peaks of as-synthesised compound 2 matched simulated single-crystal data | — | — | Qualitative Qualitative | p004; article page 2635 · Results and Discussion · Figure S5 |
Compound 2 bulk crystals/powder · Single Crystal
Bruker SMART APEX II diffractometer; Mo Kalpha radiation, lambda = 0.71073 A; data collection at 293(2) K.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| CCDC accession code | 1867290 | — | — | Table Exact Reported | p002; article page 2633 · X-ray Crystallography · Table 1 |
| intermolecular O-H...O angle | 136 deg | — | — | SI Table Exact Reported | p004; SI page S4 · Table S2 · Table S2 |
| intermolecular O-H...O H...A distance | 1.96 A | — | — | SI Table Exact Reported | p004; SI page S4 · Table S2 · Table S2 |
| hydrogen-bonded O-O separation | 1.960 A | — | — | Text Exact Reported | p003-p004; article pages 2634-2635 · Results and Discussion · Figure 2 |
| pentagonal bipyramidal N-Zn-N angle | 177 deg | — | — | Caption Exact Reported | p005; SI page S5 · Figure S3 caption · Figure S3 |
| pentagonal bipyramidal O2-Zn-N angle | 95 deg | — | — | Caption Exact Reported | p005; SI page S5 · Figure S3 caption · Figure S3 |
| pentagonal bipyramidal O3-Zn-N angle | 91 deg | — | — | Caption Exact Reported | p005; SI page S5 · Figure S3 caption · Figure S3 |
| pi-pi ring-centroid distance range | 3.791(4)-3.874(4) A | — | — | SI Table Range | p004; SI page S4 · Table S2 · Table S2 |
| space group | C2/c | — | — | Table Exact Reported | p002; article page 2633 · X-ray Crystallography · Table 1 |
| unit cell volume | 2654.6(3) A3 | — | (3) | Table Exact Reported | p002; article page 2633 · X-ray Crystallography · Table 1 |