The joint probability distribution function of structure factors with rational indices. V. The estimates.
The probabilistic formulae [Giacovazzo, Siliqi & Fernández-Castaño (1999). Acta Cryst. A55, 512-524] relating standard and half-integral index reflections are modified for practical applications. The experimental tests prove the reliability of the probabilistic relationships. The approach is further developed to explore whether the moduli of the half-integral index reflections can be evaluated in the absence of phase information; i.e. by exploiting the moduli of the standard reflections only. The final formulae indicate that estimates can be obtained, even though the reliability factor is a constant.
IRMEC c/o Dipartimento Geomineralogico, Università di Bari, Campus Universitario, Via Orabona 4, 70125 Bari, Italy. c.giacovazzo@area.ba.cnr.it
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Giacovazzo
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Siliqi
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Fernández-Castaño
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Comunale