Table 5. Comparison of the structural indicators related to hydrogen atoms with neutron measurements for SPAnPS.
Hydrogen atoms were divided into groups (see text); results for HAR. 〈|ΔR|〉 – average absolute difference of bond lengths, wRMSD(ΔR) – weighted room mean square deviation for bond lengths [equation (2)], R X/R N – average ratio of X-ray to neutron bond length, 〈|ΔU ij|〉 – average absolute difference of ADP tensor components, wRMSD(ΔU ij) – weighted room mean square deviation for components of ADP tensor [equation (3)], S 12 – average ADP similarity index S 12 [equation (4)], 〈V X/V N〉 – average ratio of X-ray to neutron volumes of thermal ellipsoids.
| Hydrogen atoms group | 〈|ΔR|〉 (mÅ) | wRSMD (ΔR) | R X/R N | 〈|ΔUij|〉 × 104 | wRSMD (ΔU ij) | S 12 | 〈V X/V N〉 |
|---|---|---|---|---|---|---|---|
| 1 | 5.1 (37) | 1.33 | 0.995 | 49 (9) | 2.19 | 1.26 (50) | 1.04 |
| 2 | 7.9 | 2.17 | 0.998 | 45 | 1.36 | 1.05 | 0.94 |
| 3 | 15.2 | 4.27 | 1.000 | 163 | 2.22 | 3.97 | 1.11 |
| 4 | 31.4 | 5.68 | 1.025 | 530 | 3.15 | 21.01 | 1.14 |