Indexing of a powder diffraction pattern is still a critical point in procedures aiming at solving crystal structures from powder data. New code has been associated to the program TREOR90 in order to define an efficient peak search procedure, to modify the crystallographic decisions coded into TREOR90 to make it more exhaustive, to refine the selected unit cell automatically, and to make the entire procedure user friendly, via a graphical interface. The new program, called N-TREOR, has been integrated into the package EXPO to create a suite of programs able to provide a structural model from the analysis of the experimental pattern. N-TREOR is also available as a stand-alone program.
New techniques for indexing: N-TREOR in EXPO
Altomare A;Guagliardi A;Moliterni;Rizzi R;
2000
Abstract
Indexing of a powder diffraction pattern is still a critical point in procedures aiming at solving crystal structures from powder data. New code has been associated to the program TREOR90 in order to define an efficient peak search procedure, to modify the crystallographic decisions coded into TREOR90 to make it more exhaustive, to refine the selected unit cell automatically, and to make the entire procedure user friendly, via a graphical interface. The new program, called N-TREOR, has been integrated into the package EXPO to create a suite of programs able to provide a structural model from the analysis of the experimental pattern. N-TREOR is also available as a stand-alone program.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
