X-ray crystal structure of JANEX-1-M: crystal data and refinement statistics
| Unit cell | |
| a | 19.4167(13) Å |
| b | 7.2950(5) Å |
| c | 24.1266(17) Å |
| a | 90° |
| b | 90° |
| g | 90° |
| Space group | Pbca |
| Unit cell volume | 3417.4(4) Å3 |
| Z | 8 |
| q range for data collection | 1.69 to 28.24° |
| Limiting indices | −25 ≤h ≤ 24 |
| −9 ≤ k ≤ 9 | |
| −31 ≤l ≤ 22 | |
| Reflections collected | 20014 |
| Independent reflections | 4056 (R int = 0.070) |
| Data/restraints/parameters | 4056/0/234 |
| Goodness of fit onF 2 | 1.025 |
| Final R indices [I > 2s(I)] | R1 = 0.073, wR2 = 0.20 |
| R indices (all data) | R1 = 0.16, wR2 = 0.27 |
| Absorption coefficient | 0.094 mm−1 |
| Maximum and minimum transmission | 0.991, 0.946 |
| Largest difference peaks | 0.42, −0.37 eÅ−3 |
Rint = S‖Fo2− 〈Fo2〉‖/S‖Fo2‖, R1 = S∥Fo‖ −‖Fc∥/S‖Fo‖, wR2 = { S[w(Fo2 − Fc2)2]/S[ w(Fo2)2]}1/2, GooF = S = {S[ w(Fo2 −Fc2)2]/(n −p)}1/2, where n = reflections,p = parameters.