Stoeckli-Evans Helen, Shankar M G, Kumaravel R, Subashini A, Sabari Girisun T, Ramamurthi K, Kučeráková Monika, Dušek Michal, Crochet Aurélien
Institute of Physics, University of Neuchâtel, Rue Emile-Argand 11, CH-2000 Neuchâtel, Switzerland.
PG and Research Department of Physics Srimad Andavan Arts and Science College (Autonomous) Affiliated to Bharathidasan University, Tiruchirappalli 620005 Tamilnadu India.
Acta Crystallogr E Crystallogr Commun. 2025 Apr 11;81(Pt 5):393-400. doi: 10.1107/S2056989025003123. eCollection 2025 May 1.
The title centrosymmetric tetra-nuclear cadmium(II) com-plex of 4-amino-anti-pyrine and chloride ions, [CdCl(CHNO)]·1.7HO, was synthesized using methanol as solvent. The two independent Cd ions in the asymmetric unit have different geometries; the outer Cd atoms have fivefold CdONCl coordination spheres, while the inner Cd atoms have sixfold CdONCl coordination spheres. The com-plex is consolidated by intra-molecular N-H⋯O and N-H⋯Cl hy-dro-gen bonds. In the crystal, a combination of N-H⋯Cl and O-H⋯Cl (w = water) hy-dro-gen bonds link the com-ponents to form chains propagating along the -axis direction. The chains are crosslinked by C-H⋯Cl and C-H⋯O hy-dro-gen bonds to form a three-dimensional structure. A new geometry index, τ, is proposed to qu-anti-tatively estimate the geometry of a sixfold coordinated atom.
以甲醇为溶剂合成了4-氨基安替比林与氯离子的标题中心对称四核镉（II）配合物[CdCl(CHNO)]·1.7HO。不对称单元中的两个独立镉离子具有不同的几何构型；外部镉原子具有五重CdONCl配位球，而内部镉原子具有六重CdONCl配位球。该配合物通过分子内N-H⋯O和N-H⋯Cl氢键巩固。在晶体中，N-H⋯Cl和O-H⋯Cl（w =水）氢键的组合将各组分连接形成沿轴方向传播的链。这些链通过C-H⋯Cl和C-H⋯O氢键交联形成三维结构。提出了一个新的几何指数τ来定量估计六重配位原子的几何构型。
