Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category DIFFRN_ORIENT_REFLN

Name:
'diffrn_orient_refln'

Description:

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

Example:

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


Category groups:
    inclusive_group
    diffrn_group
Category keys:
    _diffrn_orient_refln.diffrn_id
    _diffrn_orient_refln.index_h
    _diffrn_orient_refln.index_k
    _diffrn_orient_refln.index_l

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.