Table 3.
Crystal data and structure refinement for compounds 1Yb and 1Er.
| 1Yb | 1Er | |
|---|---|---|
| Empirical formula | C54H56.6B4Cl8N24O5.3S2Yb2 | C54H57.6B4Cl8Er2N24O5.8S2 |
| Formula weight | 1863.67 | 1861.12 |
| Temperature/K | 100.00 | 102.00 |
| Crystal system | tetragonal | tetragonal |
| Space group | P42/n | P42/n |
| a/Å | 17.4697(11) | 17.5228(3) |
| b/Å | 17.4697(11) | 17.5228(3) |
| c/Å | 23.331(2) | 23.4310(4) |
| α/° | 90 | 90 |
| β/° | 90 | 90 |
| γ/° | 90 | 90 |
| Volume/Å3 | 7120.3(11) | 7194.5(3) |
| Z | 4 | 4 |
| ρcalcg/cm3 | 1.739 | 1.718 |
| μ/mm−1 | 3.034 | 2.737 |
| F(000) | 3676.0 | 3680.0 |
| Crystal size/mm3 | 0.26 × 0.1 × 0.02 | 0.29 × 0.07 × 0.04 |
| Radiation | MoKα (λ = 0.71073) | MoKα (λ = 0.71073) |
| 2Θ range for data collection/° | 3.73 to 56.644 | 3.718 to 56.574 |
| Index ranges | −23 ≤ h ≤ 21, −23 ≤ k ≤ 23, −31 ≤ l ≤ 31 | −22 ≤ h ≤ 23, −22 ≤ k ≤ 23, −31 ≤ l ≤ 31 |
| Reflections collected | 110554 | 91622 |
| Independent reflections | 8865 [Rint = 0.0940, Rsigma = 0.0417] | 8933 [Rint = 0.1002, Rsigma = 0.0498] |
| Data/restraints/parameters | 8865/0/442 | 8933/0/442 |
| Goodness-of-fit on F2 | 1.057 | 1.033 |
| Final R indexes [I ≥ 2σ (I)] | R1 = 0.0473, wR2 = 0.1342 | R1 = 0.0331, wR2 = 0.0642 |
| Final R indexes [all data] | R1 = 0.0808, wR2 = 0.1568 | R1 = 0.0591, wR2 = 0.0709 |
| Largest diff. peak/hole/e Å−3 | 1.94/−1.61 | 0.57/−0.65 |