When the Diagonal Elements are Ignored as well...
Each class of parameter must be refined separately.
- B’s must be held fixed when positions are refined and visa verse.
Atoms with large B’s will be undershifted
- Both their position and temperature factor will be sticky.
- Their B’s will be underestimated.
- Atoms will not make obvious shifts.
The position and B’s of heavy atoms will overshift and oscillate.
- A stereochemical restraint will be required to hold these atoms in position.