Table 1. Crystallographic and experimental information of the X-ray diffraction experiments.
For all experiments: C3H6N6, M r = 126.12 g mol−1, monoclinic, P21/n, Z = 4, F(000) = 264.
| SPring-8 | Stadivari | Supernova | Synergy_Ag | Synergy_Mo | |
|---|---|---|---|---|---|
| Crystal dimensions (µm) | 140 × 100 × 100 | 190 × 140 × 100 | 200 × 160 × 100 | 200 × 160 × 100 | 200 × 160 × 100 |
| Wavelength (Å) | 0.248 | 0.71 (Mo) | 0.71 (Mo) | 0.56 (Ag) | 0.71 (Mo) |
| Temperature (K) | 25 (2) | 100 (2) | 100 (2) | 100 (2) | 100 (2) |
| Maximum sinθ/λ (Å−1) | 1.45 | 1.17 | 1.17 | 1.25 | 1.25 |
| a (Å) | 7.2355 (2) | 7.2484 (12) | 7.253 (2) | 7.2392 (13) | 7.2445 (7) |
| b (Å) | 7.4554 (2) | 7.4668 (7) | 7.466 (2) | 7.4552 (11) | 7.4584 (6) |
| c (Å) | 10.0871 (3) | 10.1361 (11) | 10.135 (4) | 10.1192 (17) | 10.1200 (13) |
| β (°) | 107.9240 (13) | 108.073 (10) | 108.01 (4) | 108.012 (19) | 108.018 (12) |
| Volume (Å3) | 517.728 (35) | 521.52 (12) | 521.94 (3) | 519.363 (15) | 519.998 (9) |
| ρ (g cm−3) | 1.618 | 1.606 | 1.605 | 1.613 | 1.611 |
| μ (mm−1) | 0.033 | 0.12 | 0.12 | 0.074 | 0.12 |
| Collection time (min) | 25 | 3228 | 1963 | 3416 | 1513 |
| Exposure time (low/high detector angles) (s) | 0.14 | 7/50 | 10/80 | 90 | 7/40 |
| Scan width (° per frame) | 0.1 | 0.5 | 1.0 | 0.5 | 0.5 |
| Detector distance (mm) | 130 | 60 | 52 | 40 | 40 |
| Beam FWHM (µm) | n/a | 120 | 150 | 100 | 120 |
| R int (%) | 3.97 | 2.67 | 10.5 | 3.02 | 3.03 |
| Completeness (%)† | 100.0 | 99.9 | 100.0 | 100.0 | 100.0 |
| 〈I/σ〉† | 43.97 | 41.82 | 13.48 | 32.33 | 34.31 |
| Redundancy† | 15.9 | 6.7 | 7.5 | 7.8 | 8.1 |
| N measured | 164296 | 46567 | 52393 | 61069 | 61701 |
| N unique ‡ | 13231 | 6337 | 6878 | 7931 | 7537 |
†
The values for 〈I/σ〉, completeness and redundancy are listed for a resolution cutoff of 1.17 Å−1, which is the highest common resolution for all datasets. All other parameters are given to full resolution of the individual datasets.
‡
N unique is the number of unique reflections measured more than three times.