Skip to main content
. 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 3.

MXAN Best Fit Models

model N1,2 (Å) θ1,2 N3,4 (Å) θ3,4 O+z (Å) O−z (Å) Ow (Å) Rsq
Square pyramid 1.97 100.9 2.04 106.8 2.23 --- --- 1.19
Square pyr. + 4 Ow 1.98 107.8 2.09 72.09 2.34 --- 7.4±0.6 0.89
Split axial 1.99 96.0 2.04 96.0 2.16 3.12 --- 1.88
Split axial + 8 Ow 1.99 89.6 1.99 98.6 2.14 3.00 4.2±0.3 0.52

Errors in the metrics of the “final split axial + 4 Ow” model are: Neq ±0.02 Å (ste), ±0.03 Å (sys); O+z, ±0.11 Å (ste) ±0.03 Å (sys); O−z, ±0.13 Å (ste) ±0.04 Å (sys); Ow, ±0.2 Å (ste)±0.1 Å (sys), where “ste” is statistical and “sys” is systematic. The tabulated uncertainty in Ow is the statistical spread in the eight fitted distances. The error in θ is ±3.9°.