. Author manuscript; available in PMC: 2008 Dec 10.

Published in final edited form as: Inorg Chem. 2007 Nov 15;46(25):10639–10646. doi: 10.1021/ic701338s

Table 1.

X-ray crystallographic parameters of Cp₂V(S₂C₂H₂)

Empirical Formula	C₁₂H₁₂S₂V
Formula weight	271.28
Temperature	170(2) K
Wavelength	0.71073 Å
Crystal system	Monoclinic
Space group	P2(1)/c
Unit cell dimensions	A =1.3051(10) Å
	B =7.5236(7) Å
	C =13.3767(12) Å
	β=104.849(2)°
Volume	1099.76(17) Å³
Z	4
Density (calculated)	1.638 Mg/m³
Absorption coefficient	1.240 mm^-1
Reflections utilized	12814
Independent reflections	2675 [R(int) = 0.0497]^a
Final R Indices	R₁ = 0.0389, wR₂ = 0.0855^a
[I>2σ(I)]
R Indices (all data)	R₁ = 0.0644, wR₂ = 0.0986^a

R(int) = Σ|F_o²-<F_o²>|/Σ[F_o²], R₁ = Σ||F_o|-|F_c||/Σ|F_o|, wR₂ = {Σ[w(F_o²-F_c²)²] / [Σw(F_o²)²]}^½, w = 1/[σ²(F_o²)+(0.0466P)²] where P=(F_o²+2F_c²)/3