Table 4. Selected bond lengths () at different temperatures corresponding to the FE-I, FE-IC and FE-II phases, respectively.
(Maxmin) provides the difference between maximum (max) and minimum (min) separation depending on phase t of the modulation in the FE-IC phase. The mean gives the value averaged over t. Standard uncertainties are given in parentheses.
| 170K† | 139K | 100K‡ | ||
|---|---|---|---|---|
| Distance | Distance | Maxmin | Distance | |
| C3O1 | 1.2923(13) | 1.281(2) (mean) | 0.060 | 1.3200(14) (A) |
| 1.251(2) (min) | 1.2536(14) (B) | |||
| 1.311(2) (max) | 1.3054(14) (C) | |||
| 1.2676(14) (D) | ||||
| C6O2 | 1.3204(13) | 1.312(3) (mean) | 0.004 | 1.3133(15) (A) |
| 1.310(2) (min) | 1.3204(15) (B) | |||
| 1.314(2) (max) | 1.3118(14) (C) | |||
| 1.3214(14) (D) | ||||
| C4O3 | 1.2269(15) | 1.219(2) (mean) | 0.008 | 1.2243(14) (A) |
| 1.215(2) (min) | 1.2211(14) (B) | |||
| 1.223(2) (max) | 1.2248(14) (C) | |||
| 1.2201(14) (D) | ||||
| C1O4 | 1.2291(15) | 1.221(2) (mean) | 0.026 | 1.2183(14) (A) |
| 1.208(2) (min) | 1.2385(14) (B) | |||
| 1.234(2) (max) | 1.2210(14) (C) | |||
| 1.2355(14) (D) | ||||
| C1C2 | 1.4404(15) | 1.428(3) (mean) | 0.043 | 1.4590(8) (A) |
| 1.406(3) (min) | 1.4114(7) (B) | |||
| 1.449(3) (max) | 1.4496(8) (C) | |||
| 1.4207(8) (D) | ||||
| C2C3 | 1.3713(16) | 1.372(3) (mean) | 0.047 | 1.3517(9) (A) |
| 1.349(3) (min) | 1.3949(9) (B) | |||
| 1.396(3) (max) | 1.3622(9) (C) | |||
| 1.3843(9) (D) | ||||
| N1C12 | 1.3493(13) | 1.342(2) (mean) | 0.006 | 1.3451(11) (A) |
| 1.339(2) (min) | 1.3465(11) (B) | |||
| 1.345(2) (max) | 1.3468(14) (C) | |||
| 1.3443(12) (D) | ||||
| N1C17 | 1.3472(17) | 1.344(2) (mean) | 0.005 | 1.3490(14) (A) |
| 1.342(2) (min) | 1.3505(14) (B) | |||
| 1.347(2) (max) | 1.3464(14) (C) | |||
| 1.3526(14) (D) | ||||