Solution of an organic crystal structure from X-ray powder diffraction data by a generalized rigid-body Monte Carlo method: crystal structure determination of 1-methylfluorene

1996 ◽  
Vol 6 (9) ◽  
pp. 1601 ◽  
Author(s):  
Maryjane Tremayne ◽  
Benson M. Kariuki ◽  
Kenneth D. M. Harris
Keyword(s):  
Crystal Structure ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Rigid Body ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray

A Monte Carlo approach to crystal structure determination from powder diffraction data

2003 ◽  
Vol 36 (2) ◽  
pp. 239-243 ◽  
Author(s):  
V. Brodski ◽  
R. Peschar ◽  
H. Schenk
Keyword(s):  
Crystal Structure ◽  
Monte Carlo ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Global Minimization ◽  
Powder Diffraction Data ◽  
Unknown Structure ◽  
Space Method

A new direct-space method forab initiosolution of crystal structures from powder diffraction data is presented. The approach consists of a combined global minimization ofRwpand the potential energy of the system. This method was tested on two organic compounds with known structure and also applied successfully in the structure determination of the previously unknown structure of melamine pyrophosphate.

Ab initio structure determination of In2H2(P2O7)(P4O12) from X-ray powder diffraction data

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
L. S. Ivashkevich ◽  
A. S. Lyakhov ◽  
A. F. Selevich ◽  
A. I. Lesnikovich
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure

AbstractThe crystal structure of In

Crystal structure determination of mebendazole form A using high‐resolution synchrotron x‐ray powder diffraction data

2010 ◽  
Vol 99 (4) ◽  
pp. 1734-1744 ◽  
Author(s):  
Fabio Furlan Ferreira ◽  
Selma Gutierrez Antonio ◽  
Paulo César Pires Rosa ◽  
Carlos de Oliveira Paiva‐Santos
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray
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