Crystallographic Information Framework

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Macromolecular dictionary (mmCIF) version 2.0.09




   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.


Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4.                  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
    ; 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:
Category key:

Mandatory category: no