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. Author manuscript; available in PMC: 2017 Jan 19.
Published in final edited form as: Inorg Chem. 2015 Sep 30;55(2):419–431. doi: 10.1021/acs.inorgchem.5b01662

Table 5.

Key Bond Distances (Å) in [1a]BF4 and [1a]0 and the Differences from the Crystal Structures and DFT Calculations

bond [1a]BF4 calc [1a]0 calc experimental difference DFT difference
Ni–Fe 2.5145(4) 2.566 2.4593(5) 2.508 −0.055 −0.058
Ni–centroid 1.722(3) 1.739 1.795(3) 1.814 +0.073 +0.075
Ni–Savg 2.1645(7) 2.168 2.2772(5) 2.259 +0.113 +0.091
Fe–Savg 2.2208(7) 2.236 2.2544(5) 2.252 +0.034 +0.016
Fe–Pavg 2.2256(7) 2.249 2.235(8) 2.236 +0.009 −0.013
Fe–C 1.757(2) 1.721 1.745(3) 1.727 −0.012 +0.006
C–O 1.147(2) 1.171 1.159(3) 1.174 +0.012 +0.003