Table 1. Summary of models.
| Formula | [PPh4][UF6] | ||
| Temperature | 20.0 (1) K | ||
| Spherical atom model R indices Δρ (max and min) | I > 2σ(I) R 1 = 0.0082, wR 2 all data = 0.0181, 1.291 and −1.300 e Å−3 | ||
| Multipole model | 1a † 78 e FC: 1s to 5d | 1b 60 e FC: 1s to 4f | 1c 28 e FC: 1s to 3d |
| Valence pseudo-atoms | 6s, 6p, 5f, 6d, 7s | 5s + 5p, 5d, 6s + 6p, 5f, 6d, 7s | 4s to 4f, 5s to 5d, 6s + 6p, 5f, 6d, 7s |
| Final R indices: R 1 I > 3σ(I) wR2 all data | R 1 = 0.0066, wR 2 = 0.0095 | R 1 = 0.0066, wR 2 = 0.0093 | R 1 = 0.0065, wR 2 = 0.0084 |
| Δρ (max and min) sin θ/λ < 1.0 Å−1 | 0.295 and −0.561 e Å−3 | 0.319 and −0.588 e Å−3 | 0.298 and −0.519 e Å−3 |
Gianopoulos et al., 2017b ▸.