Crystallographic Information Framework

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Index

Core dictionary (coreCIF) version 2.4.5

Category REFLN

Name:
'_refln_[]'

Definition:

   Data items in the REFLN category record details about the
   reflections 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.

Examples:

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_include_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


Example 2 - based on standard test data set p6122 of the Xtal distribution [Hall, King & Stewart (1995). Xtal3.4 User's Manual. University of Western Australia]. 
 
    loop_
    _refln_index_h
    _refln_index_k
    _refln_index_l
    _refln_F_meas
    _refln_F_calc
    _refln_F_sigma
    _refln_include_status
    _refln_scale_group_code
        0   0   6  34.935  36.034   3.143  o  1
        0   0  12  42.599  40.855   2.131  o  1
        0   1   0  42.500  42.507   4.719  o  1
        0   1   1  59.172  57.976   4.719  o  1
        0   1   2  89.694  94.741   4.325  o  1
        0   1   3  51.743  52.241   3.850  o  1
        0   1   4   9.294  10.318   2.346  o  1
        0   1   5  41.160  39.951   3.313  o  1
        0   1   6   6.755   7.102    .895  <  1
        0   1   7  30.693  31.171   2.668  o  1
        0   1   8  12.324  12.085   2.391  o  1
        0   1   9  15.348  15.122   2.239  o  1
        0   1  10  17.622  19.605   1.997  o  1


Type: null

Category: category_overview


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.