Table 2.
Summary of crystal data.
| Title 1 | 8F-Se | 4F-Se•bpe (RT) | 4F-Se.bpe (150 K) | 8F-Se•bpe (RT) | 8F-Se•bpe (150 K) |
|---|---|---|---|---|---|
| CCDC number | 2090416 | 2090417 | 2090418 | 2090419 | 2090420 |
| Formula | C18H6F8Se2 | C24H18F4N2Se2 | C24H18F4N2Se2 | C30H18F8N2Se2 | C30H18F8N2Se2 |
| FW | 532.15 | 568.32 | 568.32 | 716.38 | 716.38 |
| Crystal system | triclinic | monoclinic | monoclinic | monoclinic | monoclinic |
| Space group | P21/n | P21/n | C2/c | C2/c | |
| a/Å | 8.4551 (6) | 12.6631 (8) | 12.6624 (16) | 22.529 (2) | 21.575 (2) |
| b/Å | 8.6842 (5) | 5.7143 (4) | 5.6541 (8) | 6.2237 (6) | 6.1938 (5) |
| c/Å | 12.4001 (9) | 16.6845 (13) | 16.341 (2) | 21.539 (3) | 21.412 (2) |
| α/° | 91.956 (2) | 90.00 | 90.00 | 90.00 | 90.00 |
| β /° | 108.704 (2) | 105.503 (4) | 105.367 (4) | 105.862 (7) | 105.762 (3) |
| γ /° | 94.837 (2) | 90.00 | 90.00 | 90.00 | 90.00 |
| V/Å3 | 857.52 (10) | 1163.38 (14) | 1128.1 (3) | 2905.1 (6) | 2753.7 (4) |
| Z | 2 | 2 | 2 | 4 | 4 |
| Dc/g cm−3 | 2.061 | 1.622 | 1.673 | 1.638 | 1.728 |
| T/K | 150 (2) | 296 (2) | 150 (2) | 296 (2) | 150 (2) |
| μ / mm−1 | 4.395 | 3.224 | 3.325 | 2.620 | 2.764 |
| F(000) | 508 | 560 | 560 | 1408 | 1408 |
| Refl. collected | 40049 | 7490 | 7242 | 13879 | 18466 |
| Refl. indep. (Rint) | 3944 (0.0583) | 2635 (0.0489) | 2570 (0.0409) | 3295 (0.0439) | 3152 (0.0426) |
| Refl. Obs. [I > 2σ(I)] | 3449 | 1779 | 1985 | 2005 | 2568 |
| GOF on F2 | 1.076 | 1.018 | 1.046 | 1.014 | 1.126 |
| R1 [I > 2σ(I)] (all) | 0.0264 (0.0332) | 0.0453 (0.080) | 0.0373 (0.0559) | 0.0419 (0.0842) | 0.0333 (0.0452) |
| wR2 [I > 2σ(I)] (all) | 0.0608 (0.0651) | 0.0966 (0.107) | 0.0795 (0.0853) | 0.1031 (0.1224) | 0.0680 (0.0725) |
| ∆ρmax,min/e Å−3 | +0.508, −0.933 | +0.899, −0.606 | +0.561, −0.514 | 0.546, −0.297 | +0.573, −0.461 |