Table 5. X-ray Data Collection and Refinement Statistics.
| 1 | 13a | 13e | 13d | |
|---|---|---|---|---|
| Data Collection | ||||
| space group | P41 | P212121 | P212121 | P212121 |
| Cell Dimensions | ||||
| a (Å) | 53.44 | 37.87 | 41.30 | 41.58 |
| b (Å) | 53.44 | 68.57 | 67.08 | 67.07 |
| c (Å) | 67.88 | 68.80 | 68.29 | 68.25 |
| α (deg) | 90.00 | 90.00 | 90.00 | 90.00 |
| β (deg) | 90.00 | 90.00 | 90.00 | 90.00 |
| γ (deg) | 90.00 | 90.00 | 90.00 | 90.00 |
| resolution (Å) | 2.40 (2.49–2.40) | 2.10 (2.17–2.10) | 2.00 (2.07–2.00) | 2.60 (2.69–2.60) |
| Rmerge (%) | 8.1 (34.8) | 9.4 (33.5) | 11.2 (28.9) | 14.9 (32.5) |
| I/σI | 12.6 (4.2) | 9.7 (4.2) | 10.2 (4.5) | 7.8 (4.1) |
| completeness (%) | 99.3 (98.7) | 99.7 (100.0) | 98.7 (97.5) | 100.0 (100.0) |
| redundancy | 4.90 (4.94) | 4.77 (4.73) | 6.09 (6.18) | 5.72 (5.91) |
| Refinement | ||||
| resolution (Å) | 53.45–2.40 | 48.56–2.10 | 47.84–2.00 | 47.84–2.60 |
| no. of reflections (work/free) | 7120/343 | 10360/523 | 12495/644 | 5930/287 |
| Rwork/Rfree | 19.6/26.0 | 19.8/27.0 | 19.0/23.8 | 23.0/28.7 |
| rms deviation | ||||
| bond lengths (Å) | 0.012 | 0.015 | 0.017 | 0.012 |
| bond angles (deg) | 1.57 | 1.70 | 1.69 | 1.63 |