Table 1.
Crystallographic Data for ImCbl and HisCbl
| ImCbl | HisCbl | |
|---|---|---|
| empirical formula | C65H91N15O14-PCo·22H2O | C68H96N16O16P-Co·20H2O·0.5HCl |
| H2O sites | 22 | 27 |
| formula weight | 1792.8 | 1862.1 |
| cryst syst | orthorhombic | orthorhombic |
| space group | P212121 | P212121 |
| unit cell dimens | ||
| a [Å] | 15.834(10) | 15.697(1) |
| b [Å] | 22.469(10) | 22.422(1) |
| c [Å] | 25.766(10) | 25.417(1) |
| V [Å3] | 9167(8) | 8946(1) |
| Z | 4 | 4 |
| Dcalc [g cm−3] | 1.299 | 1.383 |
| μ [mm−1] | 0.293 | 0.318 |
| F(000) | 3840 | 3980 |
| cryst size [mm] | 0.3 × 0.1 × 0.1 | 0.35 × 0.20 × 0.15 |
| θ range for data collection [deg] | 2.83–22.51 | 1.21–18.80 |
| T [K] | 298 | 103 |
| wavelength [Å] | 0.71073 | 0.71073 |
| no. of unique reflns | 5976 | 6966 |
| no. of reflns with I > 2σI | 3952 | 6050 |
| R[int] | 0.089 | 0.079 |
| data/restraints/ params | 5976/1787/1076 | 6966/2611/1249 |
| final R indices: | ||
| R1 (I > 2σI, all data) | 0.0811 (0.1420) | 0.0734 (0.0869) |
| R2 (I > 2σI, all data) | 0.1862 (0.2424) | 0.1885 (0.2023) |
| largest diff peak/hole [e Å−3] | 0.61/−0.48 | 0.56/−0.45 |