Table 1 Crystal data and structure refinements for 1a and 1b

Formula

C₁₂H₂₈CoFeN₁₂O₂

C₂₄H₅₀Co₂Fe₂N₂₄O

Formula weight

487.24

920.44

Crystal system

monoclinic

monoclinic

Space group

P2₁/n

P2₁/c

Unit cell dimension:

a [Å]

8.2822(2)

15.0448(3)

b [Å]

16.5364(3)

8.4631(2)

c [Å]

14.5365(3)

14.9812(3)

β [°]

91.988(2)

90.160(2)

Z

4

2

V[ų]

1989.69(7)

1907.48(7)

D_calc. [g.cm^–3]

1.627

1.603

T [K]

100

100

μ [mm^–1]

1.599

1.658

Index ranges

−9 ≤ h ≤ 9, –16 ≤ k ≤ 19

−17 ≤ h ≤ 17, –8 ≤ k ≤ 10

−17 ≤ l ≤ 17

−17 ≤ l ≤ 17

θ-range for data collection

2.75–25.10

2.71–25.0

Reflection collected

13225

9451

Independent reflections

3533 [R_int = 0.0286]

3348 [R_int = 0.0164]

Data/restrains/parameters

3533 / 4 / 250

3348 / 2 / 247

Goodness-of-fit on F²

1.169

1.246

Final R indices

R₁ = 0.0265, wR₂ = 0.0807

R₁ = 0.0263, wR₂ = 0.0796

R indices (all data)

R₁ = 0.0354, wR₂ = 0.0976

R₁ = 0.0333, wR₂ = 0.0949

Largest diff. peak and hole

0.444 and −0.424

0.465 and −0.627