Table 2.
Crystallographic Data for 1a, 1b, 2d, and 2e
| 1a | 1b·(CHCl3) | 2d·4(CHCl3) | 2e | |
|---|---|---|---|---|
| Formula | C27H43AuClN | C28H40AuCl4N | C50H74AuCl13N2 | C46H66Au2Cl2N2 |
| Fw | 614.04 | 729.38 | 1360.92 | 1111.84 |
| Color / habit | colorless | colorless | colorless | colorless |
| Crystal dimensions (mm3) | 0.46×0.40×0.13 | 0.17×0.16×0.09 | 0.43×0.36×0.13 | 0.32×0.25×0.17 |
| Crystal system | Monoclinic | Orthorhombic | Triclinic | Triclinic |
| Space Group | P2(1) | Pbca | P-1 | P-1 |
| a (Å) | 12.361(2) | 15.6359(13) | 10.1388(6) | 9.2198(4) |
| b (Å) | 12.268(2) | 16.4652(12) | 12.1156(7) | 11.5608(5) |
| c (Å) | 21.666(4) | 22.5014(18) | 12.7174(8) | 12.1686(5) |
| α (°) | 90.0 | 90.0 | 71.544(3) | 62.4130(10) |
| β (°) | 103.145(2) | 90.0 | 84.588(3) | 75.221(2) |
| γ (°) | 90.0 | 90.0 | 75.268(3) | 77.4290(10) |
| V (Å3) | 3199.4(9) | 5792.9(8) | 1432.95(15) | 1104.02(8) |
| Z | 4 | 8 | 1 | 1 |
| T (K) | 100 | 100 | 100 | 100 |
| Dcalcd (g cm-3) | 1.275 | 1.673 | 1.577 | 1.672 |
| μ (mm-1) | 4.693 | 5.466 | 3.208 | 6.790 |
| F(000) | 1232 | 2896 | 1376 | 1096 |
| θ Range (°)a) Index ranges (h, k, l) | 1.92 - 33.14 -18<=h<=19, -16<=k<=18, -32<=l<=33 | 6.39 - 32.57 0<=h<=23, -19<=k<=7, -25<=l<=5 | 1.82 - 51.27 -21<=h<=20, -23<=k<=25, -27<=l<=27 | 1.92 - 32.57 -13<=h<=13, -17<=k<=16, -18<=l<=10 |
| No. of rflns. collected | 39186 | 6504 | 68429 | 10679 |
| No. of indep. rflns. / Rint | 19291 / 0.0410 | 4742 / 0.0250 | 29275 / 0.0258 | 7327 / 0.0139 |
| No. of obsd. rflns. [I>2σ (I)] | 17952 | 2828 | 28903 | 6929 |
| No. of data / restraints / params | 19291 / 455 / 560 | 4742 / 15 / 349 | 29275 / 0 / 308 | 7327 / 0 / 253 |
| R1/wR2 [I>2σ(I)]a) | R1 = 0.0572, wR2 = 0.1371 | R1 = 0.0291, wR2 = 0.0406 | R1 = 0.0391, wR2 = 0.1064 | R1 = 0.0352, wR2 = 0.0924 |
| R1/wR2 (all data)a) | R1 = 0.0615, wR2 = 0.1387 | R1 = 0.0653, wR2 = 0.0454 | R1 = 0.0402, wR2 = 0.1075 | R1 = 0.0372, wR2 = 0.0934 |
| GOF (on F2)a) | 1.194 | 0.787 | 1.036 | 1.255 |
| Largest diff. peak and hole (e Å-3)a) | 4.518 and -6.799 | 0.746 and -0.567 | 3.138 and -3.748 | 4.705 and -6.688 |
a)
Because of the very large θ angle, and as often observed for gold complexes, there are large electronic residuals close to gold in complexes 1a, 2d and 2e.