Category diffrn_orient_refln

Category Description


              Data items in the DIFFRN_ORIENT_REFLN category record details
               about the reflections that define the orientation matrix used in
               measurement of diffraction intensities.

Category Examples

Example 1:

    Example 1 - based on CAD-4 diffractometer data obtained for
                Yb(S-C5H4N)2 (THF)4

     loop_
    _diffrn_orient_refln.diffrn_id     myset1
    _diffrn_orient_refln.index_h       2
    _diffrn_orient_refln.index_k       0
    _diffrn_orient_refln.index_l       2
    _diffrn_orient_refln.angle_chi     -28.45
    _diffrn_orient_refln.angle_kappa   -11.32
    _diffrn_orient_refln.angle_omega   5.33
    _diffrn_orient_refln.angle_phi     101.78
    _diffrn_orient_refln.angle_psi     0.00
    _diffrn_orient_refln.angle_theta   10.66
    # ... data abbreviated  ...

Key Category Items

Items in Category diffrn_orient_refln

Item Name	Mandatory Code
_diffrn_orient_refln.diffrn_id	yes
_diffrn_orient_refln.angle_chi	no
_diffrn_orient_refln.angle_kappa	no
_diffrn_orient_refln.angle_omega	no
_diffrn_orient_refln.angle_phi	no
_diffrn_orient_refln.angle_psi	no
_diffrn_orient_refln.angle_theta	no
_diffrn_orient_refln.index_h	yes
_diffrn_orient_refln.index_k	yes
_diffrn_orient_refln.index_l	yes

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