Table 1.
Crystallographic data for [Co(acacaen)(X)2]+ derivatives.
| X = | 2MeIm | NMeIm | Im | Py | NH3 |
|---|---|---|---|---|---|
| empirical formula | C41.20H63.10Cl2Co2N12O6.35 | C48H62BCoN6O4 | C44H51BCoN6O3 | C24H36BrCoN4O4 | C36H44BCoN4O2 |
| formula weight | 1016.90 | 856.78 | 781.65 | 583.41 | 634.49 |
| temperature, K | 100(2) | 100(2) | 100.09 | 100.14 | 99.97 |
| space group | P21/c | P21/c | P21/m | Pna21 | Cc |
| crystal system | monoclinic | monoclinic | monoclinic | orthorombic | monoclinic |
| a, Å | 24.8162(9) | 13.9254(5) | 9.6818(5) | 23.538(5) | 12.4323(5) |
| b, Å | 11.6873(4) | 18.0542(6) | 14.5560(8) | 14.372(3) | 17.3432 (7) |
| c, Å | 16.9470(6) | 17.8151(6) | 14.3710(8) | 15.616(3) | 15.4529(6) |
| α, deg | 90 | 90 | 90 | 90 | 90 |
| β, deg | 100.328(2) | 97.6470(18) | 98.273(2) | 90 | 93.308(2) |
| γ, deg | 90 | 90 | 90 | 90 | 90 |
| V, Å3 | 4835.6(3) | 4439.1(3) | 2004.20(19) | 5282.6(18) | 3326.3(2) |
| Z | 4 | 4 | 2 | 8 | 4 |
| Dcalc, g cm-3 | 1.397 | 1.282 | 1.295 | 1.467 | 1.267 |
| abs coeff, mm-1 | 8.55 | 0.437 | 0.476 | 2.198 | 0.553 |
| obsd relfns | 41559 | 76376 | 6066 | 6300 | 27717 |
| unique relfns | 10981 | 12872 | 6066 | 6300 | 6248 |
| Rint | 0.1431 | 0.0504 | 0.0000 | 0.0000 | 0.0513 |
| restraints/params | 0/645 | 75 / 581 | 0/339 | 1/629 | 128/403 |
| GOF on F2 | 0.914 | 1.302 | 1.013 | 1.156 | 0.809 |
| Ra [I >2σ(I)] | 0.0540 | 0.0479 | 0.0459 | 0.0362 | 0.0426 |
| Rwb [I >2σ(I)] | 0.1255 | 0.1297 | 0.1190 | 0.0867 | 0.1107 |
a
R1 = Σ| |Fo|-|Fc| |/Σ|Fo|.
b
Rw = [Σ[w(Fo2-Fc2)2]/Σ[w(Fo2)2]]1/2, w=1/[σ2(Fo2)+(0.0660P)2 + 0.0000P] where P=(Fo2+2Fc2)/3