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Item _atom_site_anisotrop.U[2][2]
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Description
The [2][2] element of the standard anisotropic atomic
displacement matrix U, which appears in the structure factor
term as:
T = exp{-2 pi^2^ sum~i~[sum~j~(U~ij~ h~i~ h~j~ a*~i~ a*~j~)]}
h = the Miller indices
a* = the reciprocal space cell lengths
These matrix elements may appear with atomic coordinates
in the ATOM_SITE category, or they may appear in the separate
ATOM_SITE_ANISOTROP category, but they may not appear in both
places. Similarly, anisotropic displacements may appear as
either B's or U's, but not as both.
The unique elements of the real symmetric matrix are
entered by row.
Category
atom_site_anisotrop
Mandatory Code
no
Data Type Code
float
Units
angstroms_squared
Alias Names
Alias Name |
Dictionary |
Version |
_atom_site_aniso_U_22 |
cif_core.dic |
2.0.1 |
Related Items
Subcategories
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This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
help@rcsb.rutgers.edu