. Author manuscript; available in PMC: 2008 Oct 29.

Published in final edited form as: Inorg Chem. 2007 Sep 15;46(22):9267–9277. doi: 10.1021/ic701433p

Table 1.

Crystal Data, Intensity Collections^a and Structure Refinement Parameters for [Ni^II(SN₄(tren)–RS^dang)]₂·4H₂O (3), [Ni^II(S^Me2N₄(tren))]Cl (4), [Mn^II(S^Me2N₄(tren))](PF₆) (5), [Co^II(S^Me2N₄(tren))](PF₆) (6), [Cu^II(S^Me2N₄(tren))](PF₆) (7), and [Zn^II(S^Me2N₄(tren))]⁺ (8).

	3	4	5	6	7	8
Formula	Ni₂C₂₄H₅₂N₈S₄O_2.5	NiC₁₁H₂₅ClN₄S	MnC₁₁H₂₅N₄F₆PS	CoC₁₁H₂₅N₄F₆PS	CuC₁₁H₂₅N₄F₆PS	ZnC₁₁H₂₅N₄F₆PS
MW	738.4	339.57	445.32	449.31	453.92	455.75
T, K	295	161(2)	130(2)	153(2)	130(2)	130(2)
unit cell	triclinic	monoclinic	orthorhombic	Orthorhombic	orthorhombic	orthorhombic
a, Å	8.936(2)	19.1240(3)	8.194(4)	8.1770(6)	8.1120(5)	8.1600(3)
b, Å	10.152(2)	7.7534(3)	12.831(5)	12.7180(6)	12.7400(4)	12.7280(4)
c, Å	10.458(2)	21.3505(7)	18.198(8)	17.977(1)	18.031(1)	17.9620(5)
α, deg	61.71(3)	90	90	90	90	90
β, deg	81.80(3)	100.139(2)	90	90	90	90
γ, deg	87.39(3)	90	90	90	90	90
V, Å³	826.2(4)	3116.3(2)	1913(1)	1869.5(2)	1863.4(2)	1865.5(1)
Z	1	8	4	4	4	4
d(calc), g/cm³	1.484	1.448	1.546	1.596	1.618	1.572
space group	P1 bar	C2/c	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
R	0.0458^b	0.0420^b	0.0583^b	0.0375^b	0.0417^b	0.0280 ^b
R_w	0.064^c	0.1221^c	0.1592^c	0.1030^c	0.0916^d	0.0691 ^d
GOF	1.22	0.789	1.04	1.09	0.995	1.01

Mo Ko(α,⁻) (λ= 0.71070 Å) radiation; graphite monochromator; −90 °C.

R = Σ ||F_o|-|F_c||/Σ|F_o|.

R_w = [Σw(|F_o|-|F_c|)²/ΣF_o²]^1/2, where w⁻¹ = [σ²_count + (0.05 F²)²]/4F².

R_w = {Σ[w(F_o² - F_c²)²]/Σ [w (F_o²)²]}^1/2; w = 1/[σ²(F_o²) + (0.1395P)² + 1.3703P], where P = [F_o² + 2F_c²]/3