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. Author manuscript; available in PMC: 2011 Jun 30.

Published in final edited form as: J Am Chem Soc. 2010 Jun 30;132(25):8635–8644. doi: 10.1021/ja100366c

Table 1.

Crystal data and structure refinement for (d₃₆-1) · 3CH₂Cl₂.

empirical formula	C₂₆H₁₈Cl₆D₃₆F₆FeN₁₀O₇S₂
fw	1101.68
T (K)	123(2)
Mo K α λ, Å	0.71073
crystal system	monoclinic
space group	P2₁/c
unit cell dimensions	a = 17.844(5) Å	α = 90°
	b = 12.072(4) Å	β = 103.645(4)°
	c = 21.601(6) Å	γ = 90°
V (Å³)	4522(2)
Z	4
r (calc), mg/m³	1.618
abs coeff (mm⁻¹)	0.857
crystal size	0.50 × 0.35 × 0.15 mm³
goodness-of-fit on F²^a	1.055
final R indices [I > 2sigma(I)]^b	R1 = 0.0462, wR2 = 0.1037
R indices (all data)^b	R1 = 0.0777, wR2 = 0.1218

^a

GooF = S = [Σ[w(F_o²-F_c²)²]/(n-p)]^1/2.

^b

R₁ = Σ||F_o|-|F_c||/Σ|F_o| and wR2 = [Σ[w(F_o²-F_c²)²]/Σ[w(F_o²)²]]^1/2