The positivity of the Patterson function is used as prior information for the decomposition of a powder diffraction pattern. An automatic procedure is described which, integrated with the Le Bail method, is able to provide estimates of \F\ values that are often remarkably better than those obtained by application of standard techniques. The procedure, implemented in a computer program, has been applied to a set of test structures (experimental data); the results show that, particularly for structures with some heavy atoms, the new estimates of the structure-factor moduli are far better (on average) than those obtained via the default application of EXTRA [Altomare et nl. (1995). J. Appl. Cryst. 28, 842-846].
Solving Crystal Structures from Powder Data - IV : The Use of Patterson Information for Estimating the |F|'s
BURLA, Maria Cristina;POLIDORI, Giampiero
1998
Abstract
The positivity of the Patterson function is used as prior information for the decomposition of a powder diffraction pattern. An automatic procedure is described which, integrated with the Le Bail method, is able to provide estimates of \F\ values that are often remarkably better than those obtained by application of standard techniques. The procedure, implemented in a computer program, has been applied to a set of test structures (experimental data); the results show that, particularly for structures with some heavy atoms, the new estimates of the structure-factor moduli are far better (on average) than those obtained via the default application of EXTRA [Altomare et nl. (1995). J. Appl. Cryst. 28, 842-846].I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
