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Core CIF Dictionary version 2.3




Category: category_overview

Data type: null


    # Include Hydrogen Bonding Geometry Description
    # =============================================
    # Name                             explanation    standard?
    # ----                             -----------    ---------
      '_geom_hbond_atom_site_label_D'  'H-bond donor'     yes
      '_geom_hbond_atom_site_label_H'  'H-bond hydrogen'  yes
      '_geom_hbond_atom_site_label_A'  'H-bond acceptor'  yes
      '_geom_hbond_distance_DH'        'H-bond D-H'       yes
      '_geom_hbond_distance_HA'        'H-bond H...A'     yes
      '_geom_hbond_distance_DA'        'H-bond D...A'     yes
      '_geom_hbond_angle_DHA'          'H-bond D-H...A'   yes

Example 1 - directive to include hydrogen bonding table, including cosmetic headings in comments.

      '_atom_site_symmetry_multiplicity' 'to emphasise special sites'      yes
      '_chemical_compound_source'        'rare material, unusual source'   yes
      '_reflns_d_resolution_high'        'limited data is a problem here'  yes
      '_crystal_magnetic_permeability'   'unusual value for this material'  no

Example 2 - hypothetical example including both standard CIF data items and a non-CIF quantity which the author wishes to list.


   Data items in the PUBL_MANUSCRIPT_INCL category allow
   the authors of a manuscript submitted for publication to list
   data names that should be added to the standard request list
   employed by journal printing software. Although these fields are
   primarily intended to identify CIF data items that the author
   wishes to include in a published paper, they can also be used
   to identify data names created so that non-CIF items can be
   included in the publication. Note that *_item names MUST be
   enclosed in single quotes.

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