Table 1. Crystallographic Data for [WIIICl2(dppe)2][PF6] and [WVI(xylidene)3].
| chem formula | C52H48Cl2F6P5W | C24H24W |
| fw | 1196.50 | 496.28 |
| crystal system | triclinic | triclinic |
| space group | P1̅ | P1̅ |
| color/shape | orange/slab | orange/block |
| a, Å | 13.2421(8) | 6.8375(4) |
| b, Å | 19.247(1) | 11.1829(6) |
| c, Å | 19.638(1) | 11.8409(6) |
| α, deg | 100.3790(1) | 105.100(1) |
| β, deg | 98.9950(1) | 92.924(1) |
| γ, deg | 90.9070(1) | 90.392(1) |
| V, Å3 | 4857.7(5) | 872.80(8) |
| Z | 4 | 2 |
| T, K | 100(2) | 100(2) |
| ρ calcd, g cm–3 | 1.636 | 1.888 |
| reflns collected/2Θmax | 85 478/56.00 | 15 457/56.50 |
| unique reflns/I > 2σ(I) | 23 262/16 625 | 4267/4102 |
| parameters/restraints | 1130/220 | 274/0 |
| λ, Å/μ (Kα), mm–1 | 0.710 73/2.713 | 0.710 73/6.620 |
| GoFa | 1.055 | 1.058 |
| R1b,c/wR2c,d | 0.0453/0.0986 | 0.147/0.0332 |
| residual density, e Å–3 | 3.58/–3.10 | 0.773/–0.579 |
a
GoF = {Σ[w(F02 – Fc2)2]/(n – p)}1/2, where n = number of reflections and p is the total number of parameters refined.
b
R1 = Σ∥F0| – |Fc∥/Σ|F0|.
c
R indices for data cut off at I > 2σ(I).
d
wR2 = {Σ[w(F02 – Fc2)2]/Σ[w(F02)2]}1/2, where w = 1/[σ2(F02) + (aP)2 + bP], P = (F02 + 2Fc2)/3.