Table 6.
Crystal data and structure refinement for 1 and 2.
| Empirical Formula | C28H16Bi2N4O17 | C26H39BiCl2N4O8 |
|---|---|---|
| CCDC number | 1911680 | 1911679 |
| Formula weight (g mol−1) | 1098.41 | 815.49 |
| Temperature (K) | 120(2) | 120(2) |
| Wavelength (Å) | 0.71073 | 0.71073 |
| Crystal system, space group | Triclinic, P-1 | Monoclinic, P21/c |
| Unit cell dimensions | a = 8.879(2) Å α = 71.29(3)° b = 12.643(3) Å β = 80.79(3)° c = 15.062(3) Å γ = 78.58(3)° |
a = 17.1322(10) Å α = 90° b = 12.7920(5) Å β = 94.461(4)° c = 14.6083(7) Å γ = 90° |
| Volume (Å3) | 1561.2(7) | 3191.8(3) |
| Z | 2 | 4 |
| Calculated density (Mg m−3) | 2.337 | 1.697 |
| Absorption coefficient (mm−1) | 11.345 | 5.742 |
| F(000) | 1028 | 1616 |
| Crystal size (mm) | 0.15 × 0.14 × 0.13 | 0.17 × 0.13 × 0.11 |
| Theta range for data collection (°) | 2.55 to 29.278 | 3.219 to 29.509 |
| Limiting indices | −12 ≤ h ≤ 12 −17 ≤ k ≤ 17 −20 ≤ l ≤ 20 |
−20 ≤ h ≤ 23 −16 ≤ k ≤ 17 −20 ≤ l ≤ 20 |
| Reflections collected/unique | 24,229/8402 [Rint = 0.0747] | 19,630/8551 [Rint = 0.0520] |
| Completeness to theta (%) | 99.9 | 98.8 |
| Refinement method | Full-matrix least-squares on F2 | |
| Data/restraints/parameters | 8402/0/481 | 8551/2/377 |
| Goodness-of-fit on F2 | 1.066 | 1.05 |
| Final R indices [I > 2σ(I)] | R1 = 0.0718, wR2 = 0.1867 | R1 = 0.0631, wR2 = 0.1629 |
| R indices (all data) | R1 = 0.1077, wR2 = 0.2158 | R1 = 0.0880, wR2 = 0.1827 |
| Largest diff. peak and hole (e Å−3) | 3.404 and −4.129 | 2.368 and −2.488 |