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4 new proposed data items for the core CIF DIC

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group <coredmg@iucr.org>
  • Subject: 4 new proposed data items for the core CIF DIC
  • From: Howard Flack <crystal@flack.ch>
  • Date: Tue, 26 Jul 2005 11:42:14 +0200
  • In-reply-to: <42E5F2DE.6060004@flack.ch>
  • References: <42E5F2DE.6060004@flack.ch>



data_chemical_enantioexcess_bulk
    _name                      '_chemical_enantioexcess_bulk'
    _category                    chemical
    _type                        numb
    _type_conditions             esd
    _enumeration_range           0.0:1.0
    _units                       "refer to IDB & BMcM"
    _units_detail                dimensionless
    _definition
;              The enantioexcess of the bulk material from which the 
               crystals were grown.
               A value of 0.0 indicates the racemate. A value of 1.0
               indicates that the compound is enantiomerically pure.
               Enantioexcess is defined in the IUPAC Recommendations
               1996, Basic Terminology of Stereochemistry, Moss G.P. (1996)
               Pure and Applied Chemistry, 68, 2193-2222, available at 
               http://www.chem.qmul.ac.uk/iupac/stereo/index.html 
;


data_chemical_enantioexcess_bulk_technique
    _name                      '_chemical_enantioexcess_bulk_technique'
    _category                    chemical
    _type                        char
    loop_ _enumeration
          _enumeration_detail    OA
;                                     enantioexcess determined by
                                      measurement of the specific rotation
                                      of the optical activity of the bulk
                                      compound in solution
;
                                 CD
;                                     enantioexcess determined by
                                      measurement of the visible/near UV
                                      circular dichroism spectrum of the
                                      bulk compound in solution
;
                                 EC
;                                     enantioexcess determined by
                                      enantioselective chromatography of
                                      the bulk compound in solution
;
    _definition
;              The experimental technique used to determine the
               enantioexcess of the bulk compound.
;

data_chemical_enantioexcess_crystal
    _name                      '_chemical_enantioexcess_crystal'
    _category                    chemical
    _type                        numb
    _type_conditions             esd
    _enumeration_range           0.0:1.0
    _units                       "refer to IDB & BMcM"
    _units_detail                dimensionless
    _definition
;              The enantioexcess of the crystal used for the diffraction
               study. A value of 0.0 indicates the racemate. A value of
               1.0 indicates that the crystal is enantiomerically pure.
               Enantioexcess is defined in the IUPAC Recommendations
               1996, Basic Terminology of Stereochemistry, Moss G.P. (1996)
               Pure and Applied Chemistry, 68, 2193-2222, available at 
               http://www.chem.qmul.ac.uk/iupac/stereo/index.html 
;


data_chemical_enantioexcess_crystal_technique
    _name                      '_chemical_enantioexcess_crystal_technique'
    _category                    chemical
    _type                        char
    loop_ _enumeration
          _enumeration_detail    CD
;                                     enantioexcess determined by
                                      measurement of the visible/near UV
                                      circular dichroism spectrum of the
                                      crystal taken into solution
;
                                 EC
;                                     enantioexcess determined by
                                      enantioselective chromatography of
                                      the crystal taken into solution
;
    _definition
;              The experimental technique used to determine the
               enantioexcess of the crystal.
;

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