The flexible metal organic framework (MOF) compound, Ni(L)[Ni(CN)₄], (L = 4,4′azopyridine (C₁₀N₄H₈), nicknamed AzoPyr) is a 3D porous material that adopts the Hofmann-type structure. This paper reports our synthesis of Ni-AzoPyr and its structural, bonding, and sorption characterization. The red monoclinic crystals (with space group P2/n) were found to be multiple twins with three main components related by twin laws. The lattice parameters are a = 7.102 (3) Å, b = 14.154 (4) Å, c = 25.655 (10) Å, β = 92.575 (12)°, and V = 2577 (2) ų. Ni-AzoPyr adopts a pillared structure with layers defined by the 2-D Ni [Ni(CN)₄]_n nets and AzoPyr ligands as pillars linking between 6-fold coordinated Ni3 sites. An additional AzoPyr ligand was found to cross link between the 6-fold Ni1 sites to the open ends of the four-fold Ni2 sites. This arrangement results in a 5-fold pseudo square-pyramid for Ni2 and a significantly long Ni2–N distance of 2.436 (11) Å. Density functional theory (DFT) calculations show that almost all states in the conduction band minimum (CBM) are occupied by the 6-fold coordinated Ni site, indicating little to no electrons are conducted at the 5-fold coordinated Ni site. Water molecules were found to be entrapped in the cavities of the structure. In addition to the gating adsorption feature of Ni-AzoPyr, using computational approach, we found that in the absence of water molecules, the pores were found to have a local diameter of 5.8 Å with a maximum number of 15.5 CO₂ molecules per unit cell. The inclusion of disordered water solvent molecules gives rise to the formula of Ni(AzoPyr)[Ni(CN)₄]·0.8H₂O, or C₁₉H₁₂N₁₀Ni₂·0.8(H₂O).

柔性金属有机骨架 (MOF) 化合物 Ni(L)[Ni(CN) ₄ ] (L = 4,4'azopyridine (C ₁₀ N ₄ H ₈ )，昵称 AzoPyr) 是一种 3D 多孔材料，采用了霍夫曼型结构。本文报告了我们对 Ni-AzoPyr 的合成及其结构、键合和吸附表征。红色单斜晶体（空间群P2/n）被发现是具有三个主要成分的多孪晶，按照孪晶定律相关联。晶格参数为a  = 7.102 (3) Å, b  = 14.154 (4) Å, c  = 25.655 (10) Å, β  = 92.575 (12)°, V  = 2577 (2) Å ³. Ni-AzoPyr 采用柱状结构，层数由 2-D Ni [Ni(CN) ₄ ] _{n 定义}网和 AzoPyr 配体作为连接 6 重协调 Ni3 位点之间的支柱。发现额外的 AzoPyr 配体在 6 倍 Ni1 位点与四倍 Ni2 位点的开放端之间发生交联。这种排列导致 Ni2 的 5 倍伪方形金字塔和显着长的 Ni2-N 距离为 2.436 (11) Å。密度泛函理论 (DFT) 计算表明，导带最小值 (CBM) 中的几乎所有状态都被 6 倍配位的 Ni 位占据，表明在 5 倍配位的 Ni 位点上几乎没有电子传导。发现水分子被困在结构的空腔中。除了 Ni-AzoPyr 的门控吸附特性，使用计算方法，我们发现在没有水分子的情况下，发现孔隙的局部直径为 5。每个晶胞_{2 个}分子。包含无序的水溶剂分子产生Ni(AzoPyr)[Ni(CN) ₄ ] · 0.8H ₂ O 或C ₁₉ H ₁₂ N ₁₀ Ni ₂ ·0.8(H ₂ O)的分子式。