TY - DATA T1 - Conformation Restriction of Nonplanar Di-2-pyrimidyl Sulfide with Intramolecular N···C Interaction and Its Supramolecular Silver(I) Complexes PY - 2012/01/04 AU - Chong-Qing Wan AU - Zi-Jia Wang AU - Guo Wang AU - Hao Liu AU - Yu-Heng Deng AU - Qiong-Hua Jin UR - https://acs.figshare.com/articles/dataset/Conformation_Restriction_of_Nonplanar_Di_2_pyrimidyl_Sulfide_with_Intramolecular_N_C_Interaction_and_Its_Supramolecular_Silver_I_Complexes/2566357 DO - 10.1021/cg201184x.s001 L4 - https://ndownloader.figshare.com/files/4209451 KW - DprS KW - 2F KW - anion KW - pyrimidyl rings KW - multidentate ligand KW - field crystal KW - CH 3COO KW - interaction KW - Conformation Restriction KW - CF KW - nonplanar conformation KW - C atom KW - orthogonal orientation KW - topological structures KW - complex KW - coordination network KW - pyrimidyl ring KW - supramolecular architectures KW - nonplanar ligand conformation KW - Ag KW - 3SO KW - N atom N2 - A series of silver­(I) complexes with semirigid di-2-pyrimidyl sulfide (DprS), namely, {[Ag2(DprS)2(CF3CO2)]­(CF3CO2)·2H2O}∞ (1), {[Ag6(DprS)6(CF3SO3)5]­(CF3SO3)·3.5H2O}∞ (2), {[Ag2(DprS)­(C2F5CO2)2]}∞ (3), [Ag­(DprS)­(NO3)∞ (4), and {[Ag3(DprS)3]­(ClO4)3}∞ (5), have been synthesized and characterized by single-crystal X-ray analysis. The silver­(I) complexes 1–2 and 4–5 exhibit one-dimensional tape-like coordination polymers with different topological structures, while complex 3 has a two-dimensional coordination network. In these complexes, the two pyrimidyl rings of each DprS are almost in an orthogonal orientation, a rigid nonplanar conformation, and the multidentate ligand adopts an unvaried N,N′,N″-μ3 ligation mode despite the different anions (CH3COO– in 1, CF3SO3– in 2, C2F5COO– in 3, NO3– in 4, and ClO4– in 5). Attractive intramolecular Npyrimidyl···Cpyrimidyl interaction between a 1-positional N atom of one pyrimidyl ring and an electrophilic 2-positional C atom of the other ring of DprS is a common dominant interaction, which drives and stabilizes the nonplanar ligand conformation in these crystalline structures. Calculation through the self-consistent field crystal orbital method based on density functional theory indicates the presence of the N···C contact, a nucleophile–electrophile affinity. Unconventional anion−πpyrimidyl interactions engaged in the construction of the supramolecular architectures of 1–5 also are presented and discussed. ER -