Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category REFLN

Name:
'refln'

Description:

   Data items in the REFLN category record details about the
   reflection data used to determine the ATOM_SITE data items.

   The REFLN data items refer to individual reflections and must
   be included in looped lists.

   The REFLNS data items specify the parameters that apply to all
   reflections. The REFLNS data items are not looped.

Example:

Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354]. 
 
    loop_
    _refln.index_h
    _refln.index_k
    _refln.index_l
    _refln.F_squared_calc
    _refln.F_squared_meas
    _refln.F_squared_sigma
    _refln.status
       2   0   0       85.57       58.90      1.45 o
       3   0   0    15718.18    15631.06     30.40 o
       4   0   0    55613.11    49840.09     61.86 o
       5   0   0      246.85      241.86     10.02 o
       6   0   0       82.16       69.97      1.93 o
       7   0   0     1133.62      947.79     11.78 o
       8   0   0     2558.04     2453.33     20.44 o
       9   0   0      283.88      393.66      7.79 o
      10   0   0      283.70      171.98      4.26 o


Category groups:
    inclusive_group
    refln_group
Category keys:
    _refln.index_h
    _refln.index_k
    _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.