Table 2. Experimental (exp) and theoretically (theo) predicted lattice parameters, monoclinic angle, volume of the unit cell and root-mean-square (RMS) values of Cartesian deviations.
| 1 | 2 | |||
|---|---|---|---|---|
| Exp* | Theo | Exp* | Theo | |
| a (Å) | 11.7867 (11) | 11.9202 | 12.152 (9) | 12.2703 |
| b (Å) | 4.4744 (4) | 4.3898 | 4.470 (3) | 4.3909 |
| c (Å) | 15.0453 (14) | 15.0807 | 15.070 (11) | 15.1254 |
| β (°) | 112.464 (7) | 112.584 | 112.56 (2) | 112.621 |
| RMS | 0.0920 | 0.0943 | ||
| V (Å3) | 733.26 (12) | 728.63 | 756.0 (9) | 752.23 |
(*) Experimental values for compound 1 are based on in-house intensities (1a) and those for compound 2 stem from synchrotron intensities (2b).