Table 1 Summary of crystallographic data [(S)-L 2 H 2]·(PF 6)2, 1 and 2.
[(S)-L2H2]·(PF6)2·4CH2Cl2 | 1·0.5C2H4Cl2 | 2·1.5DMSO | |
|---|---|---|---|
Chemical formula | C136H144F48N16O8P8 · 4CH2Cl2 | C42H38Br4Hg2N4O2 · 0.5C2H4Cl2 | C34H34Br4Hg2N4O2 · 1.5DMSO |
Formula weight | 3630.14 | 1401.06 | 1368.66 |
Cryst syst | Orthorhombic | Monoclinic | Monoclinic |
Space group | P212121 | P21/c | P21/c |
a, Å | 19.572(4) | 21.234(1) | 14.231(1) |
b, Å | 7.798(1) | 25.376(2) | 14.630(1) |
c, Å | 26.585(5) | 17.109(1) | 20.613(1) |
α, deg | 90 | 90 | 90 |
β, deg | 90 | 111.9(1) | 96.6(1) |
γ, deg | 90 | 90 | 90 |
V, Å3 | 4057.9(1) | 8548.3(1) | 4263.4(6) |
Z | 1 | 8 | 4 |
D calcd, Mg m−3 | 1.485 | 2.177 | 2.132 |
Abs coeff, mm−1 | 0.332 | 11.019 | 11.056 |
F(000) | 1856 | 5272 | 2580 |
Cryst size, mm | 0.15 × 0.14 × 0.13 | 0.18 × 0.17 × 0.15 | 0.15 × 0.14 × 0.13 |
θ min, θ max, deg | 1.29, 25.00 | 1.03, 25.01 | 1.71, 25.09 |
T, K | 296(2) | 173(2) | 173(2) |
No. of data collected | 20870 | 43821 | 21476 |
No. of unique data | 7132 | 15032 | 7479 |
No. of refined params | 626 | 1013 | 493 |
Goodness-of-fit on F 2 a | 1.015 | 1.017 | 1.017 |
Final R indicesb [I > 2σ(I)] | |||
R 1 | 0.0578 | 0.0484 | 0.0482 |
wR 2 | 0.1639 | 0.1147 | 0.1147 |
R indices (all data) | |||
R 1 | 0.0830 | 0.0790 | 0.0685 |
wR 2 | 0.1895 | 0.1307 | 0.1252 |
