Crystal data and structure refinement summary for complexes 1–6.
| 1 | 2 | 3 | 4 | 5 | 6 | |
|---|---|---|---|---|---|---|
| Formula | C24H16N6O5SNi | C26H17N6O5Ni | C26H18N6O5Ni | C24H16N6O5SMn | C25H17N7O5Mn | C30H18N6O4Mn |
| Formula wt | 559.2 | 552.16 | 553.17 | 555.43 | 550.4 | 581.44 |
| Crystal system | Monoclinic | Monoclinic | Monoclinic | Monoclinic | Triclinic | Monoclinic |
| Space group | Cc | C2/c | Pn | Cc | P-1 | P21/n |
| T (K) | 170.15 | 100.00 | 100.00 | 173.15 | 100.00 | 173.15 |
| a (Å) | 13.039(5) | 16.6905(7) | 11.7121(4) | 19.829(3) | 9.3365(7) | 11.035(3) |
| b (Å) | 18.606(7) | 11.6251(3) | 6.1520(2) | 5.8486(10) | 11.9034(11) | 9.024(2) |
| c (Å) | 10.943(6) | 26.5469(13) | 16.1276(4) | 20.750(3) | 11.9507(11) | 24.497(6) |
| α (°) | 90 | 90 | 90 | 90 | 66.724(9) | 90 |
| β (°) | 121.201(6) | 110.743(5) | 91.235(3) | 109.388(4) | 68.005 | 97.215(6) |
| γ (°) | 90 | 90 | 90 | 90 | 77.863 | 90 |
| V (Å3) | 2270.8(17) | 4817.0(4) | 1161.77(6) | 2270.0(6) | 1128.2(2) | 2420.2(10) |
| Z | 4 | 8 | 2 | 4 | 2 | 4 |
| D (mg m−3) | 1.636 | 1.523 | 1.581 | 1.625 | 1.62 | 1.596 |
| μ (mm−1) | 0.998 | 0.857 | 0.888 | 0.726 | 0.641 | 0.599 |
| F (000) | 1144 | 2264 | 568 | 1132 | 562 | 1188 |
| Crystal size (mm3) | 0.23 × 0.19 × 0.15 | 0.15 × 0.13 × 0.11 | 0.13 × 0.12 × 0.11 | 0.25 × 0.18 × 0.11 | 0.18 × 0.15 × 0.12 | 0.23 × 0.19 × 0.17 |
| Theta rang (deg) | 2.129–26.698 | 3.282–29.555 | 2.127–29.619 | 1.040–27.583 | 3.525–29.506 | 1.676–27.473 |
| Goof (F2) | 1.059 | 1.077 | 1.028 | 1.049 | 1.042 | 1.007 |
| Measured refins | 7171 | 22 593 | 14 734 | 16 528 | 10 282 | 21 200 |
| Obsd refins | 3970 | 5961 | 5313 | 4747 | 5286 | 5518 |
| R int | 0.0331 | 0.0303 | 0.0424 | 0.0426 | 0.0278 | 0.0941 |
| R a/wRb | 0.0353/0.0999 | 0.0363/0.0820 | 0.0361/0.0687 | 0.0320/0.0775 | 0.0403/0.0982 | 0.0502/0.1143 |
a
R = Σ(‖F0| − |FC‖)/Σ|F0|.
b
wR = [Σw(|F0|2 − |FC|2)2/Σw(F02)]1/2.