Table 10.
Crystalline unit cell geometries and volumes
| CSD code | A | B | C | β | volume | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Expt | MD | %deva | Expt | MD | %dev | Expt | MD | %dev | Expt | MD | %devb | Expt | MD | %dev | |
| MSULPH01 | 10.01 | 10.09 | 0.74 | 7.44 | 7.02 | −5.57 | 5.36 | 5.46 | 1.80 | 90.0 | 90.0 | 399.2 | 386.5 | −3.2 | |
| MIYFEF | 6.67 | 6.74 | 1.07 | 8.97 | 8.96 | −0.18 | 8.50 | 8.67 | 2.01 | 104.4 | 105.0 | 0.6 | 492.6 | 503.9 | 2.3 |
| KUSVEZ02 | 6.62 | 6.30 | −4.81 | 16.26 | 16.41 | 0.92 | 7.59 | 7.80 | 2.78 | 91.7 | 92.4 | 0.7 | 817.3 | 806.1 | −1.4 |
| GESSOM | 14.35 | 14.52 | 1.15 | 7.02 | 7.03 | 0.11 | 19.51 | 19.69 | 0.92 | 111.1 | 111.4 | 0.3 | 1833.1 | 1868.6 | 1.9 |
| MSULFN | 9.20 | 9.18 | −0.26 | 8.22 | 8.49 | 3.29 | 11.03 | 10.88 | −1.34 | 103.7 | 104.2 | 0.5 | 810.0 | 820.0 | 1.2 |
| TEWCAA | 8.78 | 8.58 | −2.24 | 8.78 | 8.58 | −2.24 | 30.05 | 31.55 | 4.99 | 90.0 | 90.0 | 2315.6 | 2323.4 | 0.3 | |
| YIQBIK | 10.79 | 10.69 | −0.90 | 7.85 | 7.71 | −1.78 | 11.30 | 11.70 | 3.56 | 117.8 | 117.9 | 0.1 | 846.6 | 852.1 | 0.7 |
| JEFNIS | 8.04 | 8.16 | 1.49 | 5.38 | 5.20 | −3.37 | 16.51 | 17.15 | 3.88 | 90.0 | 90.0 | 714.2 | 727.5 | 1.9 | |
| BAKLAA | 17.07 | 17.47 | 2.33 | 22.02 | 21.98 | −0.21 | 5.61 | 5.25 | −6.37 | 90.0 | 90.0 | 2107.4 | 2014.6 | −4.4 | |
| DMSULO04 | 7.19 | 7.13 | −0.82 | 7.97 | 8.18 | 2.72 | 7.22 | 7.05 | −2.32 | 90.0 | 90.0 | 413.0 | 410.9 | −0.5 | |
| HCSBTZ04 | 9.47 | 9.18 | −3.06 | 8.24 | 8.38 | 1.72 | 15.06 | 15.34 | 1.84 | 113.1 | 113.9 | 0.7 | 1081.7 | 1079.4 | −0.2 |
|
| |||||||||||||||
| AD | −0.48 | −0.42 | 1.07 | 0.5 | −0.1 | ||||||||||
| RMSD | 2.12 | 2.57 | 3.30 | 0.5 | 2.1 | ||||||||||
| AAD | 1.71 | 2.01 | 2.89 | 0.5 | 1.6 | ||||||||||
a
MD deviations from experimental values are given in percentage calculated by (MD-Expt)/Expt × 100%.
b
As in monoclinic unit cell, all angles are constrained to 90°, these data are not included in the calculation of average deviations (AD), root mean square deviations (RMSD) and absolute average deviations (AAD).