Table 1.
Crystal data and structure refinement for 1•O2PMe2(BPh4)(OTf)•MeCN, 1•O2P(OPh)2(BPh4)2•MeCN, and (1•O2CC6H2-3,4,5-(OMe)3)2(BPh4)2(OTf)2•2MeCN
| [1•O2PMe2]-(BPh4)(OTf)•MeCN | [1•O2P(OPh)2]-(BPh4)2•MeCN | [1•O2CC6H2-3,4,5-(OMe)3]2(BPh4)2(OTf)2-•2MeCN | |
|---|---|---|---|
| empirical formula | C72H78BF3Fe2N11O6PS | C105H102B2Fe2N11O5P | C160H166B2F6Fe4N22O18S2 |
| fw | 1435.99 | 1762.27 | 3108.29 |
| T (K) | 173(2) | 173(2) | 173(2) |
| Mo Kα λ, Å | 0.71073 | 0.71073 | 0.71073 |
| space group | P21/c | P21/n | P -1 |
| a (Å) | 16.0709(9) | 23.063(4) | 12.576(4) |
| b (Å) | 15.6360(9) | 18.942(4) | 19.153(7) |
| c (Å) | 28.4703(15) | 23.888(4) | 36.053(12) |
| α (deg) | 90 | 90 | 96.743(5) |
| β (deg) | 103.5800(10) | 99.205(3) | 92.147(5) |
| γ (deg) | 90 | 90 | 103.100(5) |
| V (Å3) | 6954.1(7) | 10301(3) | 8381(5) |
| Z | 4 | 4 | 2 |
| ρ (calc), Mg/m3 | 1.372 | 1.136 | 1.232 |
| abs coeff (mm−1) | 0.539 | 0.352 | 0.437 |
| R1a | 0.0398 | 0.0446 | 0.0713 |
| wR2b | 0.0984 | 0.1271 | 0.1955 |
a
R1 = Σ||Fo|−|Fc||/Σ|Fo|.
b
wR2 = [Σ[w(Fo2−Fc2)2]/Σ [w(Fo2)2]]1/2.