This display lists the Σ2 relationships for the first several
reflections in the list of E's:
For example, the line “1 3 21 2.57”
indicates that reflection nos. 1, 3 and 21 participate in a
Σ2 relationship. The “E3-VALUE” is equal to
(1/N½)E1E2E3 (N is the number of non-H atoms in the cell) and is
a measure of the “strength” of the particular Σ2 relationship (the probability that the
&Sigma2 statement is true is proportional to the sizes of the normalized structure factors involved).
It is important that those three origin-defining reflections be three of the
“strongest” reflections (i.e., that they have a large number of high probability &Sigma2
relationships with other reflections). This is certainly true of reflection no. 1; it is less clear why the program picked no. 4
(even though reflection no. 4 doesn't have as many relationships as some of the other top reflections, maybe, on the next level,
the reflections it's related to have a large number of good relationships?) |
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