Table 1. Crystal Data and Measurement Details for [4]CF3SO3·0.5CH3CN.
| [4]CF3SO3·0.5CH3CN | |
|---|---|
| formula | C30H35.5F3Fe2N4.5O5PS |
| FW | 770.86 |
| T, K | 100(2) |
| λ, Å | 0.71073 |
| crystal system | monoclinic |
| space group | P21/c |
| a, Å | 10.4934(6) |
| b, Å | 24.3729(14) |
| c, Å | 12.9622(7) |
| β, deg | 111.780(2) |
| cell volume, Å3 | 3078.5(3) |
| Z | 4 |
| Dc, g·cm–3 | 1.663 |
| μ, mm–1 | 1.130 |
| F(000) | 1588 |
| crystal size, mm | 0.21 × 0.18 × 0.14 |
| Θ limits, deg | 1.671–26.999 |
| reflections collected | 45009 |
| independent reflections | 6652 [Rint = 0.0358] |
| data/restraints/parameters | 6652/23/438 |
| goodness of fit of F2 | 1.247 |
| R1 (I > 2σ(I)) | 0.0408 |
| wR2 (all data) | 0.0951 |
| largest diff peak and hole, e Å–3 | 1.336/–0.500 |