Table 3. Normal mode analysis of multi-temperature ADPs of α-FOX-7.
| Frequency ν (cm−1) and eigenvector | Grüneisen | ɛ (× 10−4) a,b | GOF c | wR 2 (%) d | |||||
|---|---|---|---|---|---|---|---|---|---|
| ADP_NoSph; Model rbeg+3b+1f | |||||||||
| 85.2 (48) | 76.5 (46) | 97.5 (29) | 2.5 (2) | Non-H-atoms | 3.19 | 9.30 | |||
| 44.6 (6) | 56.6 (11) | 39.4 (5) | 2.5 (2) | −9 (3) | 0 (1) | −3 (1) | |||
| 145.5 (32) | −3 (3) | 3 (1) | Obs: 840 | ||||||
| 25 (3) | Restr: 64 | ||||||||
| L x | −0.607 (641) | 0.702 (524) | −0.011 (105) | Param: 88 | |||||
| L y | −0.317 (142) | 0.054 (356) | 0.306 (57) | ||||||
| L z | −0.060 (120) | 0.007 (75) | −0.947 (14) | H atoms | |||||
| T x | −0.739 (14) | −0.624 (14) | 0.253 (22) | 63 | 0 | 0 | |||
| T y | 0.667 (14) | −0.731 (12) | 0.143 (22) | 174 | 0 | ||||
| T z | 0.096 (26) | 0.274 (14) | 0.957 (5) | 369 | |||||
| U 1 | −0.407 (565) | −0.602 (337) | 0.034 (57) | ||||||
| U 2 | 0.492 (473) | 0.375 (387) | 0.041 (63) | ||||||
| U 3 | 0.345 (90) | 0.042 (610) | 0.080 (59) | ||||||
| ADP_NoSph; Model rbeg+3b | |||||||||
| 93.5 (26) | 64.7 (27) | 97.7 (58) | 2.4 (2) | 3.16 | 9.19 | ||||
| 44.5 (6) | 56.2 (10) | 39.5 (5) | 2.4 (2) | 840/50/78 | |||||
| ADP_NoSph; Model rbeg+3b [free 6 Grün.] | |||||||||
| 98.8 (41) | 62.1 (13) | 113.6 (64) | 2.50 | 7.23 | |||||
| 4.3 (8) | 2.8 (4) | 4.5 (10) | 840/45/78 | ||||||
| 44.1 (06) | 71.0 (17) | 38.3 (5) | |||||||
| 0.7 (4) | 8.8 (3) | 1.1 (3) | |||||||
| ADP_NoSph; Model rbeg | |||||||||
| 64.3 (16) | 87.1 (33) | 92.6 (51) | 2.1 (4) | 6.24 | 18.4 | ||||
| 45.2 (12) | 57.6 (24) | 38.0 (9) | 2.1 (4) | 840/50/60 | |||||
| ADP_XL; Model rbeg | |||||||||
| 57.3 (12) | 79.0 (24) | 99.9 (61) | 2.3 (5) | 5.06 | 15.2 | ||||
| 43.9 (12) | 55.0 (20) | 42.2 (11) | 2.3 (5) | 640/50/60 | |||||
Notes: (a) the H-atom epsilons are restrained to the values from DFT calculations. (b) The diagonal elements of epsilon for non-H atoms from DFT calculations are 13, 19, 13 × 10−1 Å2. (c) Goodness-of-fit (GOF) based on numbers of observations (Obs), restraints (Restr) and parameters (Param). (d) wR 2 = [Σw(U obs − U calc)2/ΣwU obs 2]1/2.