Crystalline Inclusion Compounds Constructed through Self-Assembly of Isonicotinic Acid and Thiocyanato Coordination Bridges

The synthesis, crystal structures, inclusion ability, and structural robustness of novel crystalline
inclusion compounds of [Ni(SCN)2(isoH)2]·xG (isoH = isonicotinic acid; G = aromatic guest) are described.
The inclusion compounds are constructed by stacking identical 2D host layers that consist of SCN-, isoH,
and Ni2+ with van der Waals contact separation. In the layer, two types of rectangular cavities (A-type and
B-type) are formed, and the guests are included in the former cavity. The inclusion compounds were
categorized into four stacking modes according to the difference in the stacking mode of the layers. A
systematic investigation of the crystal structures of the 21 inclusion compounds clarified the close relationship
between the molecular structure of the guest and the resultant stacking mode of the layers.

本文详述了[Ni(SCN)₂(isoH)₂]·xG（其中isoH为异烟酸(isonicotinic acid)，G为芳香客体(aromatic guest)）类新型结晶包合化合物的合成、晶体结构、包合性能及结构稳定性。该类包合化合物由堆叠的相同二维主体层构成，主体层由硫氰酸根(SCN⁻)、异烟酸与镍离子(Ni²⁺)组成，层间以范德华力相互作用分隔。在主体层内，存在两种矩形空腔（A型与B型），客体分子被包合于A型空腔中。依据层堆叠方式的差异，该类包合化合物可分为四种堆叠模式。通过对21种包合化合物晶体结构的系统研究，明确了客体分子结构与层堆叠模式之间的紧密关联。