Four polymorphs are described for the one-dimensional coordination polymer {Cd[S₂P(OMe)₂]₂(4-pyridine-aldazine)}_n (1) which features a trans-N₂S₄ distorted octahedral coordination geometry. Lattice energy calculations show that the room temperature form, 1α, is the thermodynamically stable phase, being 1.52 kcal/mol more stable than the 1β form per unit formula. The latter is formed at 233 K on cooling 1α based on single crystal data. Single crystals of forms 1α and 1β exhibit a reversible single-crystal–single-crystal phase change which also occurs in the bulk form as seen in DSC and PXRD experiments. When 1 was “snap frozen” at 100 K under a cold stream, 1β was observed most of the time, but sometimes forms 1γ and 1δ were found. When warmed, 1β converted to 1α by 293 K, and each of the forms 1γ and 1δ first converted to 1β (120–130 and 140–150 K, respectively) and then to 1α (280 K), correlating with the calculated lattice energies; subsequent cooling only yielded 1β, indicating that 1γ and 1δ are metastable forms. The polymorphs exhibit different molecular packing patterns based on different noncovalent interactions, and these have been evaluated by Hirshfeld surface analyses and NCI plots.

中文翻译：

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速冻！捕获由镉，二硫代磷酸酯和4-吡啶代嘧啶构成的四态一维配位聚合物中的两个亚稳态多晶型物

描述了一维配位聚合物{Cd [S ₂ P（OMe）₂ ] ₂（4-吡啶-醛嗪）} _n（1）的四种多晶型，其特征是反式-N ₂ S ₄扭曲的八面体配位几何形状。晶格能量计算表明，室温形式1α是热力学稳定的相，比每单位公式1β形式稳定1.52 kcal / mol 。后者在233 K上基于单晶数据在冷却1α时形成。1α和1β形式的单晶表现出可逆的单晶-单晶相变，如DSC和PXRD实验所示，它也以块状出现。当1是“急速冷冻”的下冷流，100多K 1β观察到的大部分时间，但有时形式1γ和1δ被发现。当加热，1β转化为1α通过293度，并且每个的形式1γ和1δ首先转化为1β（分别为120-130和140-150 K，），然后到1α（280 K），与所计算的晶格能相关; 随后的冷却仅产生1β，表明1γ和1δ是亚稳形式。基于不同的非共价相互作用，多晶型物表现出不同的分子堆积模式，并且已通过Hirshfeld表面分析和NCI图对其进行了评估。