Measurement evidence
Double advantages of 2D coordination polymer of coumarinyl-pyridyl Schiff base decorated Zn(II): The fabrication of Schottky device and Anti-carcinogenic activity · Paul S., Dutta B., Das P. et al. · Applied Organometallic Chemistry · 2023 · e7160
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
as-synthesised powdered Zn(II)-CP · Powder
As-synthesised Zn(II)-CP powder compared with single-crystal-derived simulated geometry.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase-purity match | as-synthesised PXRD resembles simulated pattern | — | — | Qualitative Qualitative | 13 · 3.1 Crystal structure · Figure S7 |
Zn(II)-CP single crystal · Single Crystal
Brown block crystal, 0.13 x 0.09 x 0.05 mm3; Bruker SMART APEX II, Mo Kalpha radiation, lambda = 0.71073 Angstrom; SHELX-97, PLATON-99 and ORTEP-32 used.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| linear absorption coefficient | 1.149 mm^-1 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| O(1)-Zn(1)-O(4) bond angle | 90.09(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| O(1)-Zn(1)-N(1) bond angle | 104.85(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| O(1)-Zn(1)-O(2)b bond angle | 158.34(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| O(1)-Zn(1)-O(3)b bond angle | 87.34(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| O(4)-Zn(1)-N(1) bond angle | 99.02(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| O(4)-Zn(1)-O(2)b bond angle | 85.85(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| O(4)-Zn(1)-O(3)b bond angle | 158.52(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| N(1)-Zn(1)-O(2)b bond angle | 96.80(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| N(1)-Zn(1)-O(3)b bond angle | 102.26(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| O(2)b-Zn(1)-O(3)b bond angle | 88.70(8) degree | — | (8) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| Zn(1)-O(1)-C(20) bond angle | 110.70(16) degree | — | (16) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| C(20)-O(2)-Zn(1)b bond angle | 145.75(16) degree | — | (16) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| C(16)-O(3)-Zn(1)b bond angle | 125.72(17) degree | — | (17) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| Zn(1)-O(4)-C(16) bond angle | 129.27(15) degree | — | (15) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| Zn(1)-N(1)-C(1) bond angle | 123.11(18) degree | — | (18) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| Zn(1)-N(1)-C(5) bond angle | 119.4(2) degree | — | (2) | SI Table Exact Reported | 11-12 · Table S3: Selected Bond Angles of Zn(II)-CP · Table S3 |
| Zn(1)-O(1) bond length | 2.0667(18) Angstrom | — | (18) | SI Table Exact Reported | 11 · Table S2: Selected Bond Length of Zn(II)-CP · Table S2 |
| Zn(1)-O(2) bond length | 2.0750(19) Angstrom | — | (19) | SI Table Exact Reported | 11 · Table S2: Selected Bond Length of Zn(II)-CP · Table S2 |
| Zn(1)-O(3) bond length | 2.0151(17) Angstrom | — | (17) | SI Table Exact Reported | 11 · Table S2: Selected Bond Length of Zn(II)-CP · Table S2 |
| Zn(1)-O(4) bond length | 2.0264(18) Angstrom | — | (18) | SI Table Exact Reported | 11 · Table S2: Selected Bond Length of Zn(II)-CP · Table S2 |
| CCDC deposition number | 2191815 | — | — | Text Exact Reported | 3 · 2.1.2 |
| unit-cell a | 10.3582(13) Angstrom | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| unit-cell alpha | 79.654(4) degree | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| unit-cell b | 10.8566(13) Angstrom | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| unit-cell beta | 70.435(3) degree | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| unit-cell c | 10.8861(13) Angstrom | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| unit-cell gamma | 77.041(3) degree | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| unit-cell volume | 1116.8(2) Angstrom^3 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| data-to-parameter count | 4923/309 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| calculated crystal density | 1.522 g cm^-3 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| framework dimensionality | 2D square-grid arrangement; 3D supramolecular assembly | — | — | Text Exact Reported | 4 · 3.1 Crystal structure · Figure 1 |
| empirical formula | C24 H18 N2 O7 Zn | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| formula weight | 511.79 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| goodness of fit | 1.088 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| R1 refinement index | 0.0344 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| SCXRD temperature | 273 K | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| space group | triclinic P-1, Z = 2 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| wR2 refinement index | 0.1021 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| SCXRD wavelength | 0.71073 Angstrom | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| Zn(II)-CP isolated yield | 59.07 mg, 65.6% | — | — | Text Exact Reported | 2 · 2.1.2 |
| Z value | 2 | — | — | SI Table Exact Reported | 10 · Table S1. Crystal Data and Refined Parameters for Zn(II)-CP · Table S1 |
| Zn(1)-N(1) bond length | 2.036(2) Angstrom | — | (2) | SI Table Exact Reported | 11 · Table S2: Selected Bond Length of Zn(II)-CP · Table S2 |
| Zn...Zn distance | 2.980 Angstrom | — | — | Text Exact Reported | 4 · 3.1 Crystal structure |