Table 1.
X-ray Crystallographic Data Collection and Refinement Parameters
| [Co(GTS)(Im)2]NO3·DMF | [Co(ATS)(Im)2]NO3 | [Co(GTS)(BnA)2]NO3·DMF | |
|---|---|---|---|
| formula | C13H21CoN12O4S2 | C12H18CoN11O3S2 | C21H31CoN10O4S2 |
| fw | 532.47 | 487.42 | 610.61 |
| space group | P21/n | P21/n | P21/n |
| a, Å | 13.8070(7) | 8.4179(8) | 9.2715(5) |
| b, Å | 11.2235(6) | 9.3561(7) | 11.2627(6) |
| c, Å | 14.7344(7) | 24.287(2) | 26.5823(17) |
| β, deg | 104.089(2) | 90.303(6) | 98.548(3) |
| V, Å3 | 2214.6(2) | 1912.8(3) | 2744.9(3) |
| Z | 4 | 4 | 4 |
| ρcalcd g·cm−3 | 1.597 | 1.693 | 1.478 |
| T, K | 223(2) | 223(2) | 223(2) |
| μ(Mo Kα), mm−1 | 1.012 | 1.158 | 0.825 |
| θ range, deg | 1.813 to 26.372 | 2.333 to 26.369 | 1.967 to 25.349 |
| completeness to θ, % | 100.0 | 100.0 | 100.0 |
| total no. of data | 21018 | 17792 | 23249 |
| no. of unique data | 4524 | 3913 | 5029 |
| no. of param | 434 | 284 | 369 |
| no. of restraints | 533 | 94 | 8 |
| R1a, % | 4.25 | 6.21 | 7.77 |
| wR2b, % | 9.97 | 13.33 | 13.70 |
| GOFc | 1.055 | 1.035 | 1.039 |
| max, min peaks e·Å−1 | 0.840, −0.235 | 0.813, −0.623 | 0.735, −0.600 |
a
R1 = Σ||Fo| − |Fc||/Σ|Fo| for all data.
b
wR2 = {Σ[w(Fo2 − Fc2)2]/Σ[w(Fo2)2]}1/2 for all data.
c
GoF = {Σ[w(Fo2 − Fc2)2]/(n − p)}1/2, where n is the number of data and p is the number of refined parameters.