CCP14 Homepage - Single Crystal and Powder Diffraction - Methods, Problems and Solutions - Restrained Rietveld Structure Refinement of Organics

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CCP14

Methods, Problems and Solutions

Restrained Rietveld Structure Refinement of Organics

The CCP14 Homepage is at http://www.ccp14.ac.uk

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The following will go through some suggestions for making performing restrained Rietveld refinement of organics easier to achieve.

Model Building, DLS (Distance Least Squares) and Generating Restraints

Using Crystals to optimise an organic model and graphically generate bond/angle and planar restraints

Performing Restrained Rietveld Refinement on Organics

Using Crystals Generated Restraints Commands for Restrained Refinement in GSAS

Also refer: Setting up GSAS Macro Files for Restrained Refinement on relatively large Inorganics (Polymeric Inorganics)

Using Crystals Generated Restraints Commands for Restrained Refinement in Fullprof

Also refer WinMprof: - Alain Jouanneaux

Contact: jouanneaux@univ-lemans.fr
WEB SITE
Windows based sequel to Mprof Rietveld software (originally by Andy Murray and Andy Fitch)
Original at http://lpec.univ-lemans.fr/WinMProf/
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Date: Fri, 27 Oct 2000 09:37:42 +0200
To: rietveld_l@ill.fr
From: Andy Fitch [fitch@esrf.fr]
Subject: Re: CCP14/RIET: Restrained Rietveld Refinement of Organics  tutorials page

WinMprof has restraints for distance, angle, and same distance, whereby two
distances are restrained to be the same unspecified value....very useful
for imposing on a molecule a local symmetry when this is not done by the
space group.

    Andy

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