ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Some algorithms have been derived to calculate the expected values of one-phase seminvariants of first rank in space groups up to orthorhombic by a probabilistic approach [Giacovazzo (1978). Acta Cryst. A34, 562-576]. The method has been tested on several known structures. The results show how the method can secure a very reliable estimate for a limited number of one-phase seminvariants which can be used from the initial stages of phase determination. In addition, the estimated values can be used as a good figure of merit to select the correct K2 solution in a multisolution procedure.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739480001222