Table 2.
Summary of crystalographic data for 3–5.
| 3 · DMSO | 4 · CH3CN | 5 · 0.5DMSO | |
|---|---|---|---|
| Chemical formula | C34H34I4Hg2N4O2 · DMSO | C34H34AgF6N4O2P · CH3CN | C44H40AgF6N4O2P · 0.5DMSO |
| Formula weight | 1517.56 | 824.54 | 946.69 |
| Cryst syst | Monoclinic | Orthorhombic | Monoclinic |
| Space group | P21/c | P212121 | C2/c |
| a, Å | 14.689(1) | 11.451(7) | 29.192(3) |
| b, Å | 15.044(1) | 14.521(9) | 11.684(1) |
| c, Å | 21.269(2) | 21.042(1) | 24.881(2) |
| α, deg | 90 | 90 | 90 |
| β, deg | 97.7(2) | 90 | 93.7 (2) |
| γ, deg | 90 | 90 | 90 |
| V, Å3 | 4657.7(9) | 3499.3(4) | 8468.7(1) |
| Z | 4 | 4 | 8 |
| D calcd, Mg m−3 | 2.164 | 1.565 | 1.485 |
| Abs coeff, mm−1 | 9.315 | 0.695 | 0.609 |
| F(000) | 2784 | 1680 | 3864 |
| Cryst size, mm | 0.18 × 0.17 × 0.16 | 0.18 × 0.17 × 0.15 | 0.18 × 0.17 × 0.15 |
| θ min, θ max, deg | 1.66, 25.01 | 1.70, 25.01 | 1.64, 25.01 |
| T, K | 296(2) | 173(2) | 296(2) |
| No. of data collected | 23342 | 18133 | 24112 |
| No. of unique data | 8201 | 6168 | 7450 |
| No. of refined params | 470 | 463 | 570 |
| Goodness-of-fit on F 2 a | 1.069 | 1.043 | 1.031 |
| Final R indicesb [I > 2σ(I)] | |||
| R 1 | 0.0407 | 0.0384 | 0.0523 |
| wR 2 | 0.1034 | 0.0966 | 0.1480 |
| R indices (all data) | |||
| R 1 | 0.0520 | 0.0427 | 0.0672 |
| wR 2 | 0.1082 | 0.0999 | 0.1626 |
a GOF = [Σw(F o 2 − F c 2)2/(n − p)]1/2, where n is the number of reflection and p is the number of parameters refined. b R 1 = Σ(||F o | − |F c ||)/Σ|F o |; wR 2 = [Σ[w(F o 2 − F c 2)2]/ Σw(F o 2)2]1/2.