Table 5. Refined parameters of the Se atoms in crystals of PPAT.
Refinement was carried out in SHARP against unmerged data and individual f j,s′′ factors were refined for symmetry-related (s = 1…12) Se atoms. Sites s = 1, 2, 3, 4 are related by twofold rotations about 〈100〉 and similarly for sites s = 5, 6, 7, 8 and for sites s = 9, 10, 11, 12. The set of sites s = 1, 2, 3, 4 is related to the set of sites s = 5, 6, 7, 8 and to the set of sites s = 9, 10, 11, 12 by threefold rotations about 〈111〉. Explicitly, the point operators are as follows: It can be seen that for atoms which are related by a twofold symmetry operation the f′′ parameters refine to similar values, whereas for atoms which are related by a threefold symmetry operation the refined f′′ values differ widely.
| fj,s′′ for symmetry-related sites | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Se site (j) | s = 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 |
| A1 | 6.40 | 5.89 | 6.07 | 6.07 | 8.05 | 8.69 | 8.39 | 8.36 | 8.82 | 9.24 | 8.83 | 9.42 |
| A2 | 3.73 | 3.89 | 4.21 | 3.84 | 7.64 | 7.72 | 8.10 | 7.98 | 8.63 | 9.01 | 9.10 | 8.97 |
| A3 | 7.49 | 7.32 | 7.32 | 6.66 | 5.19 | 4.96 | 5.62 | 4.81 | 5.92 | 5.94 | 6.54 | 6.82 |
| A4 | 5.41 | 5.62 | 5.54 | 5.04 | 3.74 | 3.82 | 4.34 | 4.20 | 5.16 | 5.57 | 5.89 | 5.64 |
| A5 | 5.54 | 6.12 | 5.94 | 6.65 | 7.94 | 8.73 | 7.95 | 8.18 | 5.14 | 5.61 | 6.00 | 5.73 |
| A6 | 9.85 | 9.52 | 10.10 | 9.61 | 9.23 | 9.04 | 9.77 | 9.67 | 4.14 | 3.90 | 4.55 | 4.92 |
| A7 | 8.73 | 7.55 | 8.47 | 7.71 | 10.89 | 11.08 | 11.15 | 10.88 | 11.06 | 10.36 | 9.38 | 10.59 |
| A8 | 6.08 | 5.93 | 6.50 | 6.18 | 6.33 | 6.36 | 6.43 | 6.90 | 5.95 | 5.78 | 6.31 | 6.35 |
| B1 | 5.48 | 5.79 | 5.59 | 6.19 | 7.72 | 8.11 | 8.29 | 8.17 | 7.06 | 7.37 | 7.64 | 7.63 |
| B2 | 5.01 | 5.18 | 4.69 | 5.77 | 9.31 | 10.66 | 9.05 | 9.99 | 8.02 | 8.17 | 8.42 | 8.25 |
| B3 | 9.61 | 9.36 | 9.17 | 8.90 | 8.33 | 6.90 | 8.15 | 7.31 | 8.04 | 7.44 | 8.31 | 8.32 |
| B4 | 6.91 | 6.10 | 5.78 | 6.26 | 7.14 | 6.23 | 7.13 | 6.63 | 5.26 | 5.32 | 5.81 | 5.42 |
| B5 | 6.90 | 7.45 | 6.97 | 7.88 | 7.06 | 7.76 | 6.65 | 7.53 | 8.45 | 8.29 | 8.98 | 8.58 |
| B6 | 9.34 | 9.39 | 9.07 | 8.95 | 3.48 | 3.19 | 3.74 | 3.31 | 8.74 | 9.06 | 9.28 | 9.22 |
| B7 | 5.62 | 6.77 | 5.74 | 6.27 | 6.94 | 6.41 | 6.56 | 6.33 | 7.79 | 8.14 | 7.73 | 7.23 |
| B8 | 7.82 | 8.46 | 8.58 | 8.76 | 7.54 | 7.89 | 7.63 | 8.08 | 6.88 | 6.54 | 7.51 | 7.32 |