Table 1. X-ray Crystallographic Details and Single-Crystal Structure Refinement Parameters of Complexes 1 and 2.
| parameters | complex 1 | complex 2 |
|---|---|---|
| CCDC no. | 2191274 | 2191275 |
| empirical formula | C60H56Mn2N16O12 | C30H22N8O2Zn |
| formula weight | 1303.08 | 591.92 |
| temperature, K | 293 | 293 |
| crystal system | monoclinic | monoclinic |
| space group | I2/a | P21/n |
| a, Å | 15.0287 (7) | 12.4274(10) |
| b, Å | 24.1629(8) | 13.3512(5) |
| c, Å | 16.1272(9) | 12.4653(9) |
| α, deg | 90 | 90 |
| β, deg | 90.127(4) | 118.981(10) |
| γ, deg | 90 | 90 |
| Z | 4 | 4 |
| volume, Å3 | 5856.4(5) | 1809.3(3) |
| ρcalc, g/cm3 | 1.451 | 1.087 |
| μ, mm–1 | 0.510 | 0.712 |
| F(000) | 2696.0 | 608.0 |
| crystal size, mm3 | 0.30 × 0.16 × 0.20 | 0.21 × 0.18 × 0.15 |
| radiation | Mo Kα (0.71073) | Mo Kα (0.71073) |
| 2Θ range for data collection, deg | 3.04–62.28 | 3.798–54.332 |
| index ranges | –15 ≤ h ≤ 21, –31 ≤ k ≤ 35, –22 ≤ l ≤ 13 | –15 ≤ h ≤ 15, –16 ≤ k ≤ 16, –15 ≤ l ≤ 15 |
| reflections collected | 26 812 | 26 455 |
| independent reflections | 8494 [Rint = 0.0773, Rsigma = 0.0951] | 3825 [Rint = 0.0675, Rsigma = 0.0696] |
| data/restrains/parameters | 8494/0/505 | 3825/0/187 |
| goodness-of-fit on F2a | 1.163 | 1.049 |
| final R indexes [I > = 2σ(I)] | R1 = 0.1119, wR2 = 0.3077 | R1 = 0.1119, wR2 = 0.2142 |
| final R indexes (all data)b | R1 = 0.1831, wR2 = 0.3790 | R1 = 0.1144, wR2 = 0.2412 |
| large diff. peak/hole, E å–3 | 5.34/–1.30 | 0.64/–0.33 |
a
GoF = {∑[w(Fo2 – Fc2)]/(n – p)}1/2, where p and n denote the number of parameters and number of data, respectively.
b
R = {∑||Fo| – |Fc||/∑|Fo|}, wR2 = {∑w(Fo2 – Fc2)2/∑w(Fo2)2}1/2.