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. 2019 Aug 7;6(Pt 5):895–908. doi: 10.1107/S2052252519010248

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 .