Crystallization and Structural Characterization of Dimeric and Trimeric Forms of (Neocuproine)CdFe(CO)₄

Table 1

Crystal and experimental data.

	Empirical formula
	C36H24Cd2Fe2N4O8	C70H68Cd3Fe3N6O16
Formula weight	977.09	1754.05
Temperature (K)	150(1)	150(1)
Wavelength (Å)	0.71073	0.71073
Crystal system	Monoclinic	Triclinic
Space group	C2/c	P 1
Unit cell dimensions
𝑎	20.7044(3)	14.5056(1)
𝑏	12.2169(2)	15.4331(1)
𝑐	13.7837(2)	17.3372(2)
𝛼 (°)	90	110.0059(3)
𝛽 (°)	98.1226(11)	104.2580(4)
𝛾 (°)	90	95.2796(5)
Volume (Å^3)	3451.52(9)	3467.83(5)
𝑍	4	2
𝐷calcd (g cm^−3)	1.880	1.680
𝜇(MoK𝛼) (mm^−1)	2.098	1.586
𝐹(000)	1,920	1,760
𝜃 range (°)	2.53–27.48	2.28–27.87
Limiting indices	−26≤ℎ≤26	−17≤ℎ≤19
	−15≤𝑘≤15	−20≤𝑘≤20
	−17≤ℓ≤17	−22≤ℓ≤22
Reflections collected/unique	7456/3951	30626/16438
Completeness (%)	99.7	99.4
Goodness of fit on 𝐹^2	1.053	1.029
𝑅 indices [𝐼>2𝜎(𝐼)]	𝑅1=0.0227, 𝑤𝑅2=0.0581	𝑅1=0.0248, 𝑤𝑅2=0.0587
𝑅 indices (all data)	𝑅1=0.0289, 𝑤𝑅2=0.0609	𝑅1=0.0308, 𝑤𝑅2=0.0609
Δ𝜌max,min	0.710, −0.611	0.753, −0.674
𝑅 (int)	0.0131	0.0166