Crystallographic Information Framework

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Index

Core dictionary (coreCIF) version 2.4.5

Category DIFFRN_REFLN

Name:
'_diffrn_refln_[]'

Definition:

   Data items in the DIFFRN_REFLN category record details about
   the intensities measured in the diffraction experiment.

   The DIFFRN_REFLN data items refer to individual intensity
   measurements and must be included in looped lists.

   (The DIFFRN_REFLNS data items specify the parameters that apply
   to all intensity  measurements. The DIFFRN_REFLNS data items
   are not looped.)

Example:

Example 1 - extracted from the CAD-4 listing for Tl~2~Cd~2~(SO~4~)~3~ at 85 K (unpublished). 
 
    loop_
        _diffrn_refln_index_h
        _diffrn_refln_index_k
        _diffrn_refln_index_l
        _diffrn_refln_angle_chi
        _diffrn_refln_scan_rate
        _diffrn_refln_counts_bg_1
        _diffrn_refln_counts_total
        _diffrn_refln_counts_bg_2
        _diffrn_refln_angle_theta
        _diffrn_refln_angle_phi
        _diffrn_refln_angle_omega
        _diffrn_refln_angle_kappa
        _diffrn_refln_scan_width
        _diffrn_refln_elapsed_time

 0  0 -16  0. 4.12  28 127  36  33.157  -75.846  16.404   50.170  1.516 19.43
 0  0 -15  0. 4.12  38 143  28  30.847  -75.846  14.094   50.170  1.516 19.82
 0  0 -14  0. 1.03 142 742 130  28.592  -75.846  11.839   50.170  1.516 21.32
 0  0 -13  0. 4.12  26 120  37  26.384  -75.846   9.631   50.170  1.450 21.68
 0  0 -12  0. 0.97 129 618 153  24.218  -75.846   7.464   50.170  1.450 23.20
 0  0 -11  0. 4.12  33 107  38  22.087  -75.846   5.334   50.170  1.384 23.55
 0  0 -10  0. 4.12  37 146  33  19.989  -75.846   3.235   50.170  1.384 23.90
 0  0  -9  0. 4.12  50 179  49  17.918  -75.846   1.164   50.170  1.384 24.25
    # - - - - data truncated for brevity - - - -
 3  4  -4  0. 1.03  69 459  73  30.726  -53.744  46.543  -47.552  1.516 2082.58
 3  4  -5  0. 1.03  91 465  75  31.407  -54.811  45.519  -42.705  1.516 2084.07
 3 14  -6  0. 1.03  84 560  79  32.228  -55.841  44.745  -38.092  1.516 2085.57
    # - - - - data truncated for brevity - - - -


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.