Measurement evidence
Semiconducting Manganese-Bipyridyl Coordination Polymer via a Manganese-Metal-Nanoparticle Approach · Reiss A., Gottlicher J., Vitova T. et al. · Inorganic Chemistry · 2025 · 9469-9476
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
As-prepared 1 containing residual NaCl · Powder
Powder sample of 1 mortared with equal amount of amorphous glass spheres; measured in 0.4 mm glass capillary with Cu-Kalpha radiation; Rietveld refinement used single-crystal CIF data as structural model.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Residual NaCl fraction in as-prepared compound | about 20 % NaCl | — | about | Text Approximate | S7 · Characterization · Figure S2a |
Black-red shiny metallic crystals of 1 · Single Crystal
Single-crystal structure analysis assigned space group and chain/interpenetration structure; powder XRD with Rietveld refinement confirmed composition and structure.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Unit-cell parameter a | a = 1257.1(10) pm | — | (10) pm | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Unit-cell parameter b | b = 1826.3(6) pm | — | (6) pm | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Unit-cell beta angle | beta = 95.39(5) deg | — | (5) deg | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Unit-cell parameter c | c = 1980.5(9) pm | — | (9) pm | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Unit-cell volume | V = 4527(4) x 10^6 pm3 | — | (4) x 10^6 pm3 | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Calculated density | rho = 1.375 g cm-3 | — | — | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Mn-N(2,2'-bipy) distance lower bound | 215.3(3)-217.0(4) pm | — | range upper bound 217.0(4) pm | Table Range | 4 · [Na2Mn2(4,4'-bipy)7(2,2'-bipy)4] Coordination Polymer · Table 1 |
| Mn-N(4,4'-bipy) distance lower bound | 210.0(3), 220.1(3), and 221.1(3) pm | — | other reported values: 220.1(3), 221.1(3) pm | Text Range | 4 · [Na2Mn2(4,4'-bipy)7(2,2'-bipy)4] Coordination Polymer · Figure 4 |
| Interpyridyl C-C distance assigned to neutral bipy lower bound | 145.2(8) and 146.3(5)-148.6(6) pm | — | range upper bound 148.6(6) pm | Text Range | 4 · [Na2Mn2(4,4'-bipy)7(2,2'-bipy)4] Coordination Polymer |
| R1 for I >= 2 sigma I | R1 (I >= 2sigmaI) = 0.065 | — | — | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Interpyridyl C-C distance indicating [bipy]- radical anions lower bound | 141.6(7), 143.3(5), 143.3(7), and 143.8(9) pm | — | other reported radical-anion distances up to 143.8(9) pm | Text Range | 4 · [Na2Mn2(4,4'-bipy)7(2,2'-bipy)4] Coordination Polymer |
| Merging residual Rint | Rint = 0.074 | — | — | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Crystal space group | monoclinic P21/c | — | — | Text Exact Reported | 3 · [Na2Mn2(4,4'-bipy)7(2,2'-bipy)4] Coordination Polymer · Figure 4; Table S1 referenced |
| Crystallographic sum formula | C110H88Mn2N22Na2 | — | — | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| wR2 all-data refinement residual | wR2 (all data) = 0.175 | — | — | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |
| Synthesis yield relative to bipyridines | about 80% | — | about | Text Approximate | 6 · Experimental Section - [Na2Mn2(4,4'-bipy)7(2,2'-bipy)4] (1) |
| Formula units per unit cell | Z = 4 | — | — | SI Table Exact Reported | S5 · Crystallographic Data · Table S1 |