Crystallographic Information Framework

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Index

Core dictionary (coreCIF) version 2.4.5

Category VALENCE_PARAM

Name:
'_valence_param_[]'

Definition:

   Data items in the VALENCE_PARAM category define the
   parameters used for calculating bond valences from bond
   lengths.  In addition to the parameters, a pointer
   is given to the reference (in VALENCE_REF) from which
   the bond-valence parameters were taken.

Example:

Example 1 - a bond-valence parameter list with accompanying references. 
 
    loop_
    _valence_param_id
    _valence_param_atom_1
    _valence_param_atom_1_valence
    _valence_param_atom_2
    _valence_param_atom_2_valence
    _valence_param_Ro
    _valence_param_B
    _valence_param_ref_id
    _valence_param_details
      1   Cu 2 O -2 1.679 0.37 a .
      2   Cu 2 O -2 1.649 0.37 j .
      3   Cu 2 N -3 1.64  0.37 m '2-coordinate N'
      4   Cu 2 N -3 1.76  0.37 m '3-coordinate N'
    loop_
    _valence_ref_id
    _valence_ref_reference
      a  'Brown & Altermatt (1985), Acta Cryst. B41, 244-247'
      j  'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205'
      m  'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'


Type: null

Category: category_overview


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.