Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category DIFFRN_ORIENT_MATRIX

Name:
'diffrn_orient_matrix'

Description:

   Data items in the DIFFRN_ORIENT_MATRIX category record details
   about the orientation matrix used in the measurement of the
   diffraction data.

Example:

Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. 
 
    _diffrn_orient_matrix.diffrn_id    set1
    _diffrn_orient_matrix.type
    ; reciprocal axis matrix, multiplies hkl vector to generate
      diffractometer xyz vector and diffractometer angles
    ;
    _diffrn_orient_matrix.UB[1][1]     -0.071479
    _diffrn_orient_matrix.UB[1][2]      0.020208
    _diffrn_orient_matrix.UB[1][3]      0.039076
    _diffrn_orient_matrix.UB[2][1]      0.035372
    _diffrn_orient_matrix.UB[2][2]      0.056209
    _diffrn_orient_matrix.UB[2][3]      0.078324
    _diffrn_orient_matrix.UB[3][1]     -0.007470
    _diffrn_orient_matrix.UB[3][2]      0.067854
    _diffrn_orient_matrix.UB[3][3]     -0.017832


Category groups:
    inclusive_group
    diffrn_group
Category key:
    _diffrn_orient_matrix.diffrn_id

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.