Synthesis, Structure, Photoluminescence, and Theoretical Calculation of an rtl‐type Zinc(II) Compound with Linear Trinuclear [Zn 3 (COO) 4 (μ 2 ‐H 2 O) 2 ] Subunits

The zinc(II) coordination polymer [Zn 3 (BPT) 2 (μ 2 ‐H 2 O) 2 (H 2 O) 2 ] n · n (DMA) ( 1 ) (H 3 BPT = biphenyl‐3,4′,5‐tricarboxylic acid, DMA = N,N ′‐dimethylactamide) was obtained by the solvothermal reaction of H 3 BPT with Zn(NO 3 ) 2 in DMA/H 2 O mixed solvent. Single crystal X‐ray analysis reveals that compound 1 has a complicated 3D framework containing linear trinuclear [Zn 3 (COO) 4 (μ 2 ‐H 2 O) 2 ] clusters as building subunits, which can be simplified into a (3,6)‐connected rtl topological network with the Schläfli symbol {4.6 2 } 2 {4 2 .6 10 .8 3 }. The calculated results of total and partial density of states (DOS) indicate that the luminescence of 1 mainly originates from intraligand charge transfer.