Fit result
| Overall status | Success |
| time | 0.033 s |
| iterations | 6 |
| reduced χ² | 129.56 |
| R(F²) | 32.69 % |
| wR(F²) | 26.94 % |
Fitted parameters
| # | datablock | category | entry | parameter | units | start | value | s.u. | change |
|---|---|---|---|---|---|---|---|---|---|
| 1 | taurine | atom_ | S1 | adp_ | Ų | 0 | 1.5 | 0.3 | |
| 2 | taurine | atom_ | O1 | adp_ | Ų | 0 | 2.36 | 0.18 | |
| 3 | taurine | atom_ | O2 | adp_ | Ų | 0 | 2.00 | 0.17 | |
| 4 | taurine | atom_ | O3 | adp_ | Ų | 0 | 1.61 | 0.16 | |
| 5 | taurine | atom_ | N1 | adp_ | Ų | 0 | 1.47 | 0.10 | |
| 6 | taurine | atom_ | H1 | adp_ | Ų | 0 | 2.2 | 0.3 | |
| 7 | taurine | atom_ | H2 | adp_ | Ų | 0 | 2.9 | 0.4 | |
| 8 | taurine | atom_ | H3 | adp_ | Ų | 0 | 2.7 | 0.3 | |
| 9 | taurine | atom_ | C1 | adp_ | Ų | 0 | 1.07 | 0.11 | |
| 10 | taurine | atom_ | H11 | adp_ | Ų | 0 | 3.9 | 0.4 | |
| 11 | taurine | atom_ | H12 | adp_ | Ų | 0 | 2.0 | 0.3 | |
| 12 | taurine | atom_ | C2 | adp_ | Ų | 0 | 1.30 | 0.12 | |
| 13 | taurine | atom_ | H21 | adp_ | Ų | 0 | 3.3 | 0.4 | |
| 14 | taurine | atom_ | H22 | adp_ | Ų | 0 | 4.0 | 0.4 | |
| 15 | senju_ | linked_ | taurine | scale | 0.878061 | 2.01 | 0.06 | 128.4% ↑ | |
| 16 | senju_ | linked_ | taurine | scale | 0.812581 | 2.58 | 0.09 | 217.4% ↑ | |
| 17 | senju_ | linked_ | taurine | scale | 1.44016 | 2.24 | 0.05 | 55.6% ↑ | |
| 18 | senju_ | linked_ | taurine | scale | 0.874152 | 1.94 | 0.07 | 121.8% ↑ | |
| 19 | senju_ | linked_ | taurine | scale | 0.992311 | 1.54 | 0.04 | 55.0% ↑ | |
| 20 | senju_ | linked_ | taurine | scale | 1.01189 | 2.11 | 0.07 | 108.4% ↑ |
- startthe value before the fit
- valuethe fitted value
- s.u.its standard uncertainty
- changehow far the fit moved it, in % of the start: ↑ up, ↓ down