Table 2 Crystal data and structure refinement for Ligand and complex 1

Empirical formula

C₈H₂₆Br₄Cd₂N₆

Formula weight

750.79

Temperature

100 (2) K

Wavelength

0.71073 Å

Crystal system, space group

Monoclinic, P21/n

Unit cell dimensions

a = 9.4335 (12) Å

b = 14.7512 (18) Å

c = 14.7815 (18) Å

β = 100.131 (2)°

Volume

2024.9 (4) ų

Z, calculated density

4, 2.463 Mg/m³

Absorption coefficient

9.993 mm⁻¹

F ₍₀₀₀₎

1408

Crystal size

0.35 × 0.23 × 0.19 mm

Theta range for data collection

1.97–28.28°

Limiting indices

−12≤ h ≤12, 0≤ k ≤19, 0≤l≤19

Reflections collected/unique

4969/4960 [R(int) = 0.0000]

Refinement method

Full-matrix least-squares on F ²

Data/restraints/parameters

4969/0/181

Goodness-of-fit on F ²

1.057

Final R indices [I >2σ(I)]

R1 = 0.0237, wR2 = 0.0468

R indices (all data)

R1 = 0.0328, wR2 = 0.0494

Largest diff. peak and hole

0.595 and −0.885 e. Å⁻³