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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category VALENCE_PARAM

Name:
'valence_param'

Description:

   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.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
      Cu 2 O -2 1.679 0.37 a .
      Cu 2 O -2 1.649 0.37 j .
      Cu 2 N -3 1.64  0.37 m '2-coordinate N'
      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'



Category keys:
    _valence_param.atom_1
    _valence_param.atom_1_valence
    _valence_param.atom_2
    _valence_param.atom_2_valence

Mandatory category: no