Core dictionary (coreCIF) version 2.3.1
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
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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
