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. Author manuscript; available in PMC: 2013 Feb 20.
Published in final edited form as: Inorg Chem. 2012 Feb 8;51(4):2086–2096. doi: 10.1021/ic2017819

Table 2.

MXAN Metrics for the Basic Core Models

model N1,2 (Å) θ1,2 N3,4 (Å) θ3,4 O+z O−z Rsq
Square plane 2.02 107.7 2.11 72.08 / / 3.45
Square pyramid 1.97 100.9 2.04 106.8 2.23 / 1.19
Octahedron 1.92 105.3 2.02 104.1 2.16 2.16 2.90