Table 1.
Crystallographic data for NiIIH2pmb(Cl)2, NiIIHpmb(Cl), NiIIpmb(THF), and NiIIH2pmb(κ2-OAc)(κ1-OAc)·CH3CN.
| Complex | NiIIH2pmb(Cl)2 | NiIIHpmb(Cl) | NiIIpmb(THF) | NiIIH2pmb(κ2-OAc)(κ1- OAc)2·CH3CN |
|---|---|---|---|---|
| molecular formula | C29H37NiN5O2Cl2 | C29H36NiN5O2Cl | C33H43NiN5O3 | C35H46NiN6O6 |
| formula weight | 617.25 | 580.79 | 616.43 | 705.49 |
| T (K) | 153(2) | 148(2) | 98(2) | 153(2) |
| space group | P21/c | P21/n | P1̄ | Pc |
| a (Å) | 9.3786(5) | 17.9869(18) | 9.8123(5) | 13.452(2) |
| b (Å) | 18.1064(9) | 11.6153(12) | 11.8641(6) | 14.834(3) |
| c (Å) | 17.4684(9) | 28.718(3) | 13.4619(7) | 17.896(3) |
| α (deg) | 90 | 90 | 82.8894(7) | 90 |
| β (deg) | 93.4637(6) | 102.5698(14) | 82.2732(7) | 102.073(2) |
| γ (deg) | 90 | 90 | 88.6757(7) | 90 |
| Z | 4 | 8 | 2 | 4 |
| V (Å3) | 2960.9(3) | 5856.0(10) | 1540.95(14) | 3492.4(10) |
| δcalc (Mg/m3) | 1.385 | 1.318 | 1.329 | 1.342 |
| Ra | 0.0382 | 0.0627 | 0.0399 | 0.0363 |
| Rwb | 0.1028 | 0.1494 | 0.0969 | 0.0735 |
| GOFc | 1.053 | 1.098 | 1.028 | 1.004 |
| Largest diff. peak (eÅ3) | 1.803 | 1.450 | 1.011 | 0.447 |
a
R = [Σ|ΔF|/Σ|Fo|].
b
Rw = [Σω(ΔF)2/ΣωFo2].
c
goodness of fit on F2.