Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category EXPTL

Name:
'exptl'

Description:

   Data items in the EXPTL category record details about the
   experimental work prior to the intensity measurements and
   details about the absorption-correction technique employed.

Example:

Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. 
 
    _exptl.entry_id                    datablock1
    _exptl.absorpt_coefficient_mu      1.22
    _exptl.absorpt_correction_T_max    0.896
    _exptl.absorpt_correction_T_min    0.802
    _exptl.absorpt_correction_type     integration
    _exptl.absorpt_process_details
    ; Gaussian grid method from SHELX76
      Sheldrick, G. M., "SHELX-76: structure determination and
      refinement program", Cambridge University, UK, 1976
    ;
    _exptl.crystals_number             1
    _exptl.details
    ; Enraf-Nonius LT2 liquid nitrogen variable-temperature
      device used
    ;
    _exptl.method             'single-crystal x-ray diffraction'
    _exptl.method_details
    ; graphite monochromatized Cu K(alpha) fixed tube and
      Enraf-Nonius CAD4 diffractometer used
    ;


Category groups:
    inclusive_group
    exptl_group
Category key:
    _exptl.entry_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.