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