A new metal-organic coordination complex [Cd(imp)(
m-bdc)]
n (
1, ipm = 5-(1H-imidazo[4,5-f][1,10] phenanthrolin-2-yl)-2-methoxyphenol,
m-bdc = isophthalic acid) has been synthesized by hydrothermal reaction and characterized by elemental analysis, thermogravimetric (TG) analysis, infrared spectrum (IR) and single-crystal X-ray diffraction. Complex
1 crystallizes in monoclinic, space group
C2/
c with
a = 15.373(5),
b = 16.719(5),
c = 19.406(6) Å,
β = 106.995(5)°,
V = 4770(2) Å
3, C
28H
18CdN
4O
6,
Mr = 618.86,
Dc = 1.724 g/cm
3,
μ(Mo
Kα) = 0.971 mm
–1,
F(000) = 2480,
Z = 8, the final
R = 0.0391 and
wR = 0.1044 for 4701 observed reflections (
I > 2
σ(
I)). Single-crystal X-ray diffraction reveals that
1 exhibits a one-dimensional (1D) double-chain architecture, and the H-bond intersections link the 1D double-chain architecture into a 2D layer structure. TG analysis shows clear courses of weight loss, which corresponds to the decomposition of different ligands. We also study the luminescent properties of complex
1. In addition, to elucidate the essential electronic characters of this complex, theoretical calculation analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.