Category refln

Category 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.




Category Examples




Example 1:

    Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov
                [(1993). Acta Cryst. 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




Key Category Items

• _refln.index_h
• _refln.index_k
• _refln.index_l



Items in Category refln

Item Name	Mandatory Code
_refln.wavelength_id	yes
_refln.crystal_id	yes
_refln.A_calc	no
_refln.A_calc_au	no
_refln.A_meas	no
_refln.A_meas_au	no
_refln.B_calc	no
_refln.B_calc_au	no
_refln.B_meas	no
_refln.B_meas_au	no
_refln.F_calc	no
_refln.F_calc_au	no
_refln.F_meas	no
_refln.F_meas_au	no
_refln.F_meas_sigma	no
_refln.F_meas_sigma_au	no
_refln.F_squared_calc	no
_refln.F_squared_meas	no
_refln.F_squared_sigma	no
_refln.fom	no
_refln.index_h	yes
_refln.index_k	yes
_refln.index_l	yes
_refln.intensity_calc	no
_refln.intensity_meas	no
_refln.intensity_sigma	no
_refln.mean_path_length_tbar	no
_refln.status	no
_refln.phase_calc	no
_refln.phase_meas	no
_refln.refinement_status	no
_refln.scale_group_code	yes
_refln.sint_over_lambda	no
_refln.symmetry_epsilon	no
_refln.symmetry_multiplicity	no
_refln.wavelength	no


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Rutgers University, Department of Chemistry
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