Structural Studies of [(py)₂CdFe(CO)₄]₃ and {(THF)₅[CdFe(CO)₄]₃}

Table 1

Crystal and experimental data.

Empirical formula	C42H30Cd3Fe3N6O12	C32H40Cd3Fe3O17
Formula weight	1315.47	1201.39
Temperature (K)	150(1)	150(1)
Wavelength (Å)	0.71073	0.71073
Crystal system	Orthorhombic	Monoclinic
Space group	Pbcn	P21/c
Unit cell dimensions
a	12.2678(2)	10.7297(2)
b	22.4601(5)	20.4961(2)
c	17.0039(4)	18.7464(3)
𝛼 (°)	90	90
𝛽 (°)	90	94.2715(6)
𝛾 (°)	90	90
Volume (Å^3)	4685.19(17)	4111.20(11)
Z	4	4
𝐷calcd (g cm^−3)	1.865	1.941
𝜇(MoK𝛼) (mm^−1)	2.307	2.623
F(000)	2,568	2,360
𝜃 range (°)	2.17–27.48	1.47–27.49
Limiting indices	−15≤ℎ≤15	−13≤ℎ≤13
	−29≤𝑘≤29	−26≤𝑘≤21
	−22≤ℓ≤22	−24≤ℓ≤24
Reflections collected/unique	10130/5365	16074/9418
Completeness (%)	99.8	99.8
Goodness of fit on 𝐹^2	1.041	1.104
R indices [𝐼>2𝜎(𝐼)]	𝑅1=0.0462, 𝑤𝑅2=0.1007	𝑅1=0.0275, 𝑤𝑅2=0.0583
R indices (all data)	𝑅1=0.0845, 𝑤𝑅2=0.1162	𝑅1=0.0357, 𝑤𝑅2=0.0614
(Δ𝜌)max, min	0.891, −0.715	0.836, −0.623
R (int)	0.0422	0.0180