Accounting for measurement errors
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General treatment of the structure-factor distribution
Read, R. J.,
International Tables for Crystallography
(2012).
Vol. F,
Section 15.2.3.3,
p.
[ doi:10.1107/97809553602060000848 ]
of independent random errors in the atomic model.
For centric reflections, the scattering differences are distributed along a line, so the probability distribution is a one-dimensional Gaussian.
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Wilson and Sim structure-factor distributions in P1
Read, R. J.,
International Tables for Crystallography
(2012).
Vol. F,
Section 15.2.3.1,
p.
[ doi:10.1107/97809553602060000848 ]
the variances must be multiplied by the expected intensity factor, ɛ, for the zone, because the symmetry-related contributions are no longer independent.
References
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Estimating
Read, R. J.,
International Tables for Crystallography
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Structure-factor probability relationships
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Probability distributions for variable coordinate errors
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International Tables for Crystallography
(2012).
Vol. F,
Section 15.2.3.2,
p.
[ doi:10.1107/97809553602060000848 ]
be obtained by multiplying by either zero or one. Averaged over the circle corresponding to possible phase errors, the centroid will generally be reduced in magnitude, as illustrated in Fig.
15.2.3.1. In fact, averaging to obtain the centroid is equivalent ...
