Hello,

I am having some trouble with a first shell fitting.  I have good reason to believe that the compound crystal structure should be quite similar to the starting input structure from other reliable analysis.  The closest neighbor paths V-O is 1.61 A away so I set R to 0.8 as a start.  I summed what I think are pertinent paths together and tried to fit these paths to a first shell.  The bmp file attached contains the fit, summed paths, and the data all in R-space.  The fit comes away with a small amplitude, huge E0 of close to -21 eV and negative delr & ss.  I have included the artemis project.  Is the k-space any indication that the data is too noisy?  Any suggestions and or questions would be greatly appreciated.

Thank you all,

Chris Patridge

UB Graduate Student

Department of Chemistry

Cell: 315-529-0501