Core dictionary (coreCIF) version 2.4.5

Category GEOM_BOND

Name:
'_geom_bond_[]'

Definition:

   Data items in the GEOM_BOND category record details about
   bonds as calculated from the ATOM, CELL
   and SYMMETRY data.

Examples:

Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].

 
    loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
      O1  C2   1.342(4)  1_555  1_555  yes
      O1  C5   1.439(3)  1_555  1_555  yes
      C2  C3   1.512(4)  1_555  1_555  yes
      C2  O21  1.199(4)  1_555  1_555  yes
      C3  N4   1.465(3)  1_555  1_555  yes
      C3  C31  1.537(4)  1_555  1_555  yes
      C3  H3   1.00(3)   1_555  1_555  no
      N4  C5   1.472(3)  1_555  1_555  yes
    # - - - - data truncated for brevity - - - -

Example 2 - An example showing a listing of only symmetry-unique bonds. In high-symmetry structures when many bonds are related by symmetry, it may not be necessary or desirable to list all the bonds in the environment of the first named atom. Some users may wish to give only the symmetry-independent distances and supply a multiplicity to indicate how many such bonds are found in the atomic environment.

 
    loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_multiplicity
    Ca1   F1   2.495(9)    1
    Ca1   F2   2.291(10)   2
    Ca1   F2   2.391(11)   2
    Ca1   F3   2.214(11)   2
    Cr1   F1   1.940(11)   2
    Cr1   F2   1.918(9)    2
    Cr1   F3   1.848(10)   2

Example 3 - The same structure as in Example 2, but where the multiplicity is given with a full bond list. Note the use of a value of 0 for _geom_bond_multiplicity in such a case.

 
    loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_multiplicity
    Ca1   F1   1_555  2.495(9)    1
    Ca1   F2   1_555  2.291(10)   2
    Ca1   F2   2_555  2.291(10)   0
    Ca1   F2   3_565  2.391(11)   2
    Ca1   F2   4_555  2.391(11)   0
    Ca1   F3   2_545  2.214(11)   2
    Ca1   F3   5_555  2.214(11)   0
    Cr1   F1   1_555  1.940(11)   2
    Cr1   F1   2_555  1.940(11)   0
    Cr1   F2   1_555  1.918(9)    2
    Cr1   F2   2_555  1.918(9)    0
    Cr1   F3   1_555  1.848(10)   2
    Cr1   F3   2_555  1.848(10)   0

Type: null

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Crystallographic Information Framework

Core dictionary (coreCIF) version 2.4.5

Category GEOM_BOND

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData