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Figure 4
The experimental and theoretical ESP ratios at Mg-J1 site. (a) Experimental [ψ(`Mg')/ψ(P)] ratio (black) with a down shifted F(0,0,0) term (red) and an up shifted F(0,0,0) term (blue) added. (b) Experimental [ψ(`X')/ψ(C1′)] ratios for Mg-J1 and P. (c) Simulated ESP ratios in reference to the nearest P atom. (d) Simulated ESP ratios in reference to the nearest C1′ atom.

IUCrJ
Volume 5| Part 4| July 2018| Pages 375-381
ISSN: 2052-2525
https://doi.org/10.1107/S2052252518006292