Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category EXPTL_CRYSTAL

Name:
'exptl_crystal'

Description:

   Data items in the EXPTL_CRYSTAL category record the results of
   experimental measurements on the crystal or crystals used,
   such as shape, size or density.

Examples:

Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. 
 
    _exptl_crystal.id                  xst2l
    _exptl_crystal.colour              'pale yellow'
    _exptl_crystal.density_diffrn      1.113
    _exptl_crystal.density_Matthews    1.01
    _exptl_crystal.density_meas        1.11
    _exptl_crystal.density_meas_temp   294.5
    _exptl_crystal.density_method      'neutral buoyancy'
    _exptl_crystal.density_percent_sol 0.15
                                   # P = 1 - (1.23*N*MMass) / V
    _exptl_crystal.description         'hexagonal rod, uncut'
    _exptl_crystal.F_000               202
    _exptl_crystal.preparation
    ; hanging drop, crystal soaked in 10% ethylene glycol for
      10 h, then placed in nylon loop at data collection time
    ;
    _exptl_crystal.size_max            0.30
    _exptl_crystal.size_mid            0.20
    _exptl_crystal.size_min            0.05
    _exptl_crystal.size_rad            0.025


Example 2 - using separate items to define upper and lower limits for a value. 
    _exptl_crystal.density_meas_gt       2.5
    _exptl_crystal.density_meas_lt       5.0


Example 3 - here the density was measured at some unspecified temperature below room temperature. 
    _exptl_crystal.density_meas_temp_lt 300


Category groups:
    inclusive_group
    exptl_group
Category key:
    _exptl_crystal.id

Mandatory category: no


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.