Measurement evidence
Exploration of Variable Temperature Magnetism and Electrical Properties of a Pyridyl-isonicotinoyl Hydrazone Bridged Three-Dimensional Mn-Metal-Organic Framework with a Thiophene Dicarboxylato Link · Shit M., Sahoo D., Dutta B. et al. · Crystal Growth and Design · 2022 · 7143-7152
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
polycrystalline/finely ground compound 1 · Powder
finely ground sample at room temperature compared with simulated spectrum
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PXRD phase purity | major peaks match simulated single-crystal pattern, indicating phase clarity and uniformity | — | — | Text Qualitative | p004 / article p.7146; SI p.S5 · Thermal Stability and Purity · Figure S3 referenced |
yellow needle-shaped crystals of compound 1 · Single Crystal
single crystal 0.160 x 0.090 x 0.050 mm3; graphite-monochromated Mo K-alpha, lambda = 0.71073 Angstrom
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| unit-cell beta angle | beta = 93.032(3) deg | — | (3) | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| unit-cell a parameter | a = 9.0058(11) A | — | (11) | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| unit-cell b parameter | b = 18.490(2) A | — | (2) | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| unit-cell c parameter | c = 12.6980(15) A | — | (15) | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| unit-cell volume | V = 2111.5(4) A^3 | — | (4) | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| calculated crystal density | Dcalcd = 1.565 g/cm3 | — | — | Text Exact Reported | 4 · Structural Description of 1 |
| crystallographic formula | C20 H18Mn N4 O6 S(1) | — | — | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| formula weight | 497.38 | — | — | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| GOF on F^2 | 0.996 | — | — | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| Mn coordination sphere | distorted octahedra with MnO4N2 coordination sphere | — | — | Text Qualitative | 4 · Structural Description of 1 · Figure 1a |
| short Mn...Mn distance through tdc bridgeMarked as a best value within this paper | 4.114 Angstrom | — | — | Text Exact Reported | 4 · Structural Description of 1 · Figure 7 |
| Mn(1)-N(3)a bond length | 2.304(3) A | — | (3) | SI Table Exact Reported | p007 / SI p.S7 · Table S2. Selected bond lengths and bond angles in 1 · Table S2 |
| Mn(1)-N(4) bond length | 2.267(4) A | — | (4) | SI Table Exact Reported | p007 / SI p.S7 · Table S2. Selected bond lengths and bond angles in 1 · Table S2 |
| Mn(1)-O(1) bond length | 2.098(3) A | — | (3) | SI Table Exact Reported | p007 / SI p.S7 · Table S2. Selected bond lengths and bond angles in 1 · Table S2 |
| Mn(1)-O(3)f bond length | 2.380(3) A | — | (3) | SI Table Exact Reported | p007 / SI p.S7 · Table S2. Selected bond lengths and bond angles in 1 · Table S2 |
| average pcih bridge length between Mn centres | 12.19 Angstrom | — | — | Text Exact Reported | 4 · Structural Description of 1 · Figure 1 |
| pyridyl pi-pi interaction distance | 3.917 Angstrom | — | — | Text Exact Reported | 4 · Structural Description of 1 · Figure 2b |
| R1 final R index | R1 = 0.0529 | — | — | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| space group | P21/n | — | — | Text Exact Reported | 4 · Structural Description of 1 |
| topological net | uninodal 6-c net; point symbol {4^12.6^3}; interpenetrated lattice arrangement | — | — | Text Qualitative | 4 · Structural Description of 1 · Figure 3b |
| wR2 final R index | wR2 = 0.1599 | — | — | SI Table Exact Reported | p006 / SI p.S6 · Table S1. Crystal data and refinement parameters for compound 1 · Table S1 |
| Z value | Z = 4 | — | — | Text Exact Reported | 4 · Structural Description of 1 |