Abstract

Single-crystal XRD studies of Bis(4-hydroxypyridinium) hexacholorostannate(IV) reveals that the crystal belongs to a triclinic system with Pī space group. The X-ray crystallography structure has [C5H6ON]⁺ 0.5[SnCl6]²⁻ asymmetric unit. The band gap value for the hybrid is 3.92 eV estimated using the Kubelka-Munk function. The Bond valence sum (BVS) of tin was calculated as 3.95 based on the Sn-Cl bond distances, which is close to its formal oxidation state of +4. Exploration of the intermolecular interactions and the crystal packing using Hirshfeld surface analysis, derived from single-crystal XRD data, reveals the close contacts associated with strong interactions.

摘要

Bis(4-hydroxypyridinium) hexacholorostannate(IV) 的单晶 XRD 研究表明该晶体属于具有 Pī 空间群的三斜晶系​​。X射线晶体结构具有[C5H6ON] ⁺ 0.5[SnCl6] ²⁻不对称单元。使用 Kubelka-Munk 函数估计混合体的带隙值为 3.92 eV。根据 Sn-Cl 键距，锡的键合价和 (BVS) 计算为 3.95，接近其形式氧化态 +4。使用源自单晶 XRD 数据的 Hirshfeld 表面分析探索分子间相互作用和晶体堆积，揭示了与强相互作用相关的紧密接触。