Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CELL_MEASUREMENT_REFLN

Name:
'cell_measurement_refln'

Description:

   Data items in the CELL_MEASUREMENT_REFLN category record
   details about the reflections used to determine the
   crystallographic cell parameters.

   The CELL_MEASUREMENT_REFLN data items would in general be used
   only for diffractometer data.

Example:

Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (unpublished). 
 
    loop_
    _cell_measurement_refln.index_h
    _cell_measurement_refln.index_k
    _cell_measurement_refln.index_l
    _cell_measurement_refln.theta
       -2    4    1          8.67
        0    3    2          9.45
        3    0    2          9.46
       -3    4    1          8.93
       -2    1   -2          7.53
       10    0    0         23.77
        0   10    0         23.78
       -5    4    1         11.14
      # - - - - data truncated for brevity - - - -


Category groups:
    inclusive_group
    cell_group
Category keys:
    _cell_measurement_refln.index_h
    _cell_measurement_refln.index_k
    _cell_measurement_refln.index_l

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.