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. Author manuscript; available in PMC: 2010 Jan 4.
Published in final edited form as: Inorg Chem. 2009 Nov 16;48(22):10708–10719. doi: 10.1021/ic901711c

Table 1.

X-ray crystallographic data and refinement information for [Fe2(LMe,Ph)2(THF)3] (1).

1·(THF)3.5(pentane)0.5
Empirical formula Fe2C120.5H118N4O10.5
Formula weight 1901.89
Temperature 110 K
Wavelength 0.71073 Å
Crystal system, space group Triclinic, P1̄
Unit cell dimensions a = 15.624(3) Å α = 90.39(3)°
b = 17.712(4) Å β = 98.51(3)°
c = 18.838(4) Å γ = 106.33(3)°
Volume 4941.4(17) Å3
Z, Calculated density 2, 1.278 g/m3
Theta range for data collection 2.07 – 26.37°
Limiting indices -19≤h≤ 19, -21≤k≤22, -23≤|≤22
Reflections collection/ unique 75842/ 20123 [Rint = 0.1207]
Completeness to theta 99.5 %
Data/ restraints/ parameters 20213/ 1390/ 1268
Goodness of fit on F2 1.017
Final R Indices R1 = 0.0854, wR2 = 0.1860