Table 1. Crystal Data for Cu-CB-TR2A (12) and Cu-C3B-DO2A (11)a.
| Cu-CB-TR2A | Cu-C3B-DO2A | |
|---|---|---|
| chemical formula | C45H78Cl3Cu3N12Na3O27 | C21H30CuF12N4O6 |
| molecular weight | 1585.13 | 726.03 |
| space group | P2(1)/c | P2(1)/n |
| color | blue | blue |
| a (Å) | 20.2068(19) | 12.2973(7) |
| b (Å) | 24.613(2) | 13.3899(8) |
| c (Å) | 13.0914(12) | 17.5444(10) |
| α (deg) | 90.00 | 90.00 |
| β (deg) | 105.8090(10) | 106.581(3) |
| γ (deg) | 90.00 | 90.00 |
| V (Å3) | 6264.6(10) | 2768.7(3) |
| Z | 4 | 4 |
| Dcacld (g/cm3) | 1.681 | 1.742 |
| T (K) | 173(2) | 100(2) |
| μ (mm−1) | 1.252 (Mo Kα) | 2.293 (Cu Kα) |
| unique data, Rint | 13599 | 5164 |
| parameters/restraints | 804/40 | 399/0 |
| R1 (I > 2σ(I)) | 0.0784 | 0.0497 |
| R1 (all data) | 0.1396 | 0.0558 |
| wR2 (all data) | 0.2026 | 0.1299 |
a
For full details, see the Supporting Information.