ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
This paper describes a new trial-and-error direct-methods procedure called STEP. A set of strong reflections, sufficient to solve the structure, is divided into a hierarchy of smaller soluble and connected subsystems. Within each subsystem, the reflections are required to be well connected with each other, given that the phases of all reflections in the previous subsystems are known. A trial-and-error procedure is then employed to provide an approximate solution to an overdetermined set of equations. Subsequently, phases are refined by one of two available tangent formulae and then assessed for plausibility by figures of merit. A new overall figure of merit, XDFOM, has been found to be very effective in picking up a correct solution and the procedure is stopped when XDFOM exceeds 4.0. STEP is incorporated in a package called SYSTEM90, which has been tested with four difficult known structures and one difficult unknown structure. In all cases, a correct phase set was found. SYSTEM90 is indicated as a powerful technique for the solution of difficult and large structures.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767394004460
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