Table 1. Crystallographic data and refinement details for [RuCl(NO)2(PPh3)2)]BF4 in the ground and photo-irradiated states.
| Ground state | Photo-irradiated state | |
|---|---|---|
| T (K) | 10 | 10 |
| Formula | RuClN2O2P2C36H30BF4 | RuClN2O2P2C36H30BF4 |
| M r | 807.89 | 807.89 |
| Crystal system | Monoclinic | Monoclinic |
| Space group | P21/c | P21/c |
| Z | 4 | 4 |
| a () | 19.0673(6) | 19.111(2) |
| b () | 9.8391(2) | 9.8741(6) |
| c () | 20.5654(6) | 20.588(2) |
| () | 117.580(4) | 117.169(14) |
| V (3) | 3419.7(2) | 3456.4(6) |
| calc (gcm3) | 1.560 | 1.553 |
| (mm1) | 0.684 | 0.681 |
| Crystal size (mm) | 0.19 0.46 0.48 | 0.18 0.04 0.04 |
| No. of measured reflections | 72353 | 28875 |
| range () | 2.8733.14 | 2.8529.57 |
| No. of unique reflections, R int | 13009, 0.0408 | 8635, 0.0987 |
| No. of reflections with I>obs(I)† | 11370 | 5511 |
| Refinement program | SHELXL97 (Sheldrick, 2008 ▶) | JANA2006 (Petek et al., 2006 ▶) |
| N var | 442 | 80 |
| R 1 [F 2 > obs(F 2)]† ‡ | 0.0345 [0.0275] | 0.1581 [0.0912] |
| wR 2 [F 2 > obs(F 2)]† § | 0.0663 [0.0625] | 0.1055 [0.0945] |
| GoF | 1.059¶ | 1.88†† |
| max, min (e3) | 0.848, 0.840 | 3.59, 2.80 |
†
obs = 2 for the SHELXL97 refinement and obs = 3 for the JANA2006 refinement.
‡
R 1 = |F o F c|/F o.
§
wR 2 = {[w(F o 2 F c 2)2]/[w(F o 2)2]}1/2.
¶
Goodness of fit, GoF = {[w(F o 2 F c 2)2]/(N obs N var)}1/2.
††
GoF = {[w(F o F c)2]/(N obs N var)}1/2.