Table 2.
Selected metrical parameters for [MII(OH)FeIII]+ complexes.
| [MII(OH)FeIII]+ | MII | |||||
|---|---|---|---|---|---|---|
|
| ||||||
| MnII,a | FeII,a | CoII | NiII | CuII | ZnII | |
| Bond distances (Å) | ||||||
| Fe1–N1 | 2.193(2) | 2.194(2) | 2.225(1) | 2.229(2) | 2.210(6) | 2.218(3) |
| Fe1–N2 | 2.030(2) | 2.019(2) | 2.002(1) | 2.001(2) | 2.010(5) | 2.000(3) |
| Fe1–N3 | 2.007(2) | 2.001(2) | 1.994(1) | 1.994(2) | 1.993(6) | 1.990(3) |
| Fe1–N4 | 2.036(2) | 2.033(2) | 2.031(1) | 2.031(2) | 2.036(6) | 2.029(3) |
| Fe1–O1 | 1.888(1) | 1.899(2) | 1.888(1) | 1.884(2) | 1.892(5) | 1.888(3) |
| O1···O6 | 2.646(2) | 2.649(2) | 2.635(2) | 2.644(3) | 2.622(7) | 2.619(4) |
| M1–O1 | 2.048(1) | 1.986(2) | 1.968(1) | 1.970(2) | 1.905(5) | 1.945(3) |
| M1–O2 | 2.196(1) | 2.202(2) | 2.165(1) | 2.148(2) | 2.049(5) | 2.213(3) |
| M1–O4 | 2.187(1) | 2.201(2) | 2.218(1) | 2.204(2) | 2.579(5) | 2.362(3) |
| M1–N5 | 2.268(2) | 2.202(2) | 2.163(1) | 2.102(2) | 2.286(6) | 2.164(3) |
| M1–N6 | 2.276(2) | 2.207(2) | 2.138(1) | 2.084(2) | 2.028(6) | 2.119(3) |
| M1–N7 | 2.294(2) | 2.221(2) | 2.157(1) | 2.106(2) | 2.058(6) | 2.148(4) |
| Fe1···M1 | 3.447(1) | 3.425(1) | 3.412(1) | 3.416(1) | 3.422(1) | 3.441(1) |
| Avg. Fe1–Neq | 2.024(2) | 2.018(2) | 2.009(1) | 2.009(2) | 2.013(6) | 2.006(3) |
| Avg. M1–NTMTACN | 2.279(2) | 2.210(2) | 2.153(1) | 2.097(2) | 2.124(6) | 2.144(3) |
| d[Fe1–Neq-MST] | 0.359 | 0.356 | 0.366 | 0.37 | 0.359 | 0.337 |
| d[M1–NTMTACN] | 1.552 | 1.471 | 1.387 | 1.317 | 1.345 | 1.362 |
| Bond angles (°) | ||||||
| O1–Fe1–N1 | 171.45(6) | 171.50(7) | 173.0(1) | 173.2(1) | 174.4(2) | 173.0(1) |
| N2–Fe1–N3 | 108.05(7) | 108.58(8) | 107.4(1) | 107.1(1) | 109.5(2) | 108.5(1) |
| N3–Fe1–N4 | 126.73(7) | 126.37(8) | 124.1(1) | 124.2(1) | 122.6(2) | 122.4(1) |
| N2–Fe1–N4 | 115.82(7) | 115.74(8) | 118.7(1) | 118.6(1) | 118.4(2) | 119.7(1) |
| Fe1–O1–M1 | 122.21(7) | 124.27(9) | 124.5(1) | 124.8(1) | 128.1(3) | 127.8(2) |
| O2–M1–O4 | 95.80(5) | 94.25(6) | 91.9(1) | 92.4(1) | 96.2(2) | 93.2(1) |
| N5–M1–N6 | 78.79(6) | 80.46(7) | 82.9(1) | 84.7(1) | 82.4(2) | 83.9(1) |
| N5–M1–N7 | 79.21(6) | 80.87(7) | 82.0(1) | 84.0(1) | 82.8(2) | 83.0(1) |
| N6–M1–N7 | 78.25(6) | 80.29(7) | 83.8(1) | 85.5(1) | 85.9(2) | 84.8(1) |
| Calculated values | ||||||
| τ5b | 0.745 | 0.752 | 0.815 | 0.817 | 0.863 | 0.843 |
| λoctc | 1.024 | 1.021 | 1.013 | 1.010 | 1.036 | 1.019 |
a
From reference 38
b
trigonality parameter, τ5 = (β–a)/60. β is the largest bond angle observed, and α is the second largest bond angle.48
c
octahedral quadratic elongation, λoct = Σ16(li/l0)2/6.λoct = 1 for an ideal octahedron. l0 represents the center-to-vertex distance of an octahedron with Oh symmetry whose volume is equal to that of the distorted octahedron with distances li. λ’oct is the octahedral quadratic elongation toward one axis.49