Table 1. Phase Data of Complexes 1 and 2a,b,c,d.
| parameter | complex 1 | complex 2 |
|---|---|---|
| formula | [C18H22FeN2O6]NO3 | C18H16CuN2O5 |
| formula weight (g/mol) | 480.2 g/mol | 403.8 g/mol |
| temperature (K) | 273 K | 99 K |
| wavelength | 0.71073 Å | 0.71073 Å |
| crystal system | monoclinic | orthorhombic |
| space group | P121/n1 (14) | Pnma (62) |
| unit cell dimensions a, b, c (Å) | a = 11.8135(2), b = 13.3278(1), c = 13.8168(2) | a = 9.212(2), b = 24.643(5), c = 7.363(2) |
| α, β, γ (°) | α = 90, β = 111.607(2), γ = 90 | α = 90, β = 90, γ = 90 |
| V (Å3) | 2022.56(6) | 1671.5(7) |
| Z | 4 | 1 |
| density (g/cm3) | 1.577 | 0.411 |
| radiation type | Mo Kα | Mo Kα |
| μ (mm–1) | 6.504 | 0.335 |
| absorption correction | multiscan absorption correction | multiscan absorption correction |
| Tmin, Tmax | 0.295, 1.00 | 0.571, 0.733 |
| Rint | 0.029 | 0.0878 |
| θ (max) (Å–3) | 71.360 | 24.996 |
| refinement R[F2> 2σ(F2)], wR(F2), S | 0.0502(3642), 0.1362(3879), 1.043 | 0.0568(1411), 0.1556(1496), 1.074 |
| goodness of fit on F2 | 1.041 | 1.052 |
| no of reflections | 3879 | 1496 |
| no of parameters | 284 | 122 |
| data completeness | 0.986 | 0.995 |
a
R1 = ∑(||Fo| – |Fc||)/∑|Fo|.
b
wR2 = [∑[w(Fo2 – Fc2)2]/∑w[(Fo2)2]]1/2.
c
S = [∑[w(Fo2 – Fc2)2]/(n – p)]1/2.
d
w = 1/[∑2(Fo2) + (m*p)2 + n*p], p = [max(Fo2,0) + 2*Fc2]/3, m and n are constants.