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Figure 6
(Top left) Fitted [k^{2}\chi] versus k plot of the (i-pr Ni) complex using the optimized tetrahedral geometry. This model provided the best fit with [\chi_r^2 = 2.94]. All figures use a window region k = 3.3–9 Å−1. In the high-k region IFEFFIT automatically provides a uniform interpolated grid for theoretical modelling. (Top right) Fitted [k^{2}\chi] versus k plot of the (i-pr Ni) complex using the optimized `square planar' geometry yielding a poor fit with [\chi_r^2] = 5.42. (Bottom left) Fitted [k^{2}\chi] versus k plot of the (n-pr Ni) complex using the optimized `square planar' geometry with the best fit with [\chi_r^2] = 3.27. (Bottom right) Fitted [k^{2}\chi] versus k plot of the (n-pr Ni) complex using the optimized tetrahedral geometry with a poor fit [\chi_r^2] = 4.72. While the differences can be subtle to the eye, they are highly significant and well defined by the error analysis.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 22| Part 6| October 2015| Pages 1475-1491
doi:10.1107/S1600577515014976
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