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Crystal structure determination by neutron powder diffraction using structural and packing constraints
Author(s) -
Byrom P. G.,
Lucas B. W.
Publication year - 1991
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889891006970
Subject(s) - neutron diffraction , crystal structure , powder diffraction , diffraction , crystallography , materials science , direct methods , atom (system on chip) , neutron , crystal (programming language) , set (abstract data type) , molecule , chemistry , computer science , physics , optics , organic chemistry , nuclear physics , programming language , embedded system
In the past, crystal structure determination of solids consisting of molecules (or atom groups) whose geometry and size are known approximately has often been attempted using neutron powder diffraction profile refinement techniques, but without inclusion of this information. A method of structure solution has therefore been developed to include it. The proposed method does not require a set of structure factors and thus avoids the problems encountered in separating peaks in a powder diffraction scan. A successful test was conducted with a previously determined (yet treated as unknown) crystal structure, where direct methods had failed to solve the structure due to incorrect peak separation. Two computer programs, MODEL and PARAM , that implement the method are described.