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聚双（3-氨基-1-吡唑）-二碘化镉的晶体结构

Crystal structure of polymeric bis-(3-amino-1-pyrazole)-cadmium diiodide.

作者信息

Kuzevanova Iryna S, Vynohradov Oleksandr S, Pavlenko Vadim A, Malinkin Sergey O, Shova Sergiu, Fritsky Igor O, Seredyuk Maksym

机构信息

Department of General and Inorganic Chemistry, National Technical University of Ukraine, "Igor Sikorsky Kyiv Polytechnic Institute", Peremogy Pr. 37, Kyiv, 03056, Ukraine.

Innovation Development Center ABN, Pirogov str.2/37, Kyiv, 01030, Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Jul 5;80(Pt 8):816-819. doi: 10.1107/S2056989024006418. eCollection 2024 Aug 1.

DOI:10.1107/S2056989024006418
PMID:39108786
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11299741/
Abstract

The reaction of cadmium iodide with 3-amino-pyrazole (3-apz) in ethano-lic solution leads to tautomerization of the ligand and the formation of crystals of the title compound, -poly[[di-iodido-cadmium(II)]-bis-(μ-3-amino-1-pyrazole)-κ : ;κ : ], [CdI(CHN)] or [CdI(3-apz)] . Its asymmetric unit consists of a half of a Cd cation, an iodide anion and a 3-apz mol-ecule. The Cd cations are coordinated by two iodide anions and two 3-apz ligands, generating -CdNI octa-hedra, which are linked into chains by pairs of the bridging ligands. In the crystal, the ligand mol-ecules and iodide anions of neighboring chains are linked through inter-chain hydrogen bonds into a di-periodic network. The inter-molecular contacts were qu-anti-fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative qu-anti-tative contributions of the weak inter-molecular contacts.

摘要

碘化镉与3-氨基吡唑（3-apz）在乙醇溶液中的反应导致配体发生互变异构，并形成标题化合物聚[[二碘化镉（II）]-双-（μ-3-氨基-1-吡唑）-κ²:Ν¹;κ²:Ν²]，[CdI₂(CH₃N₃)]或[CdI₂(3-apz)]₂的晶体。其不对称单元由半个镉阳离子、一个碘阴离子和一个3-apz分子组成。镉阳离子由两个碘阴离子和两个3-apz配体配位，生成八面体构型的CdN₂I₄，它们通过成对的桥连配体连接成链。在晶体中，相邻链的配体分子和碘阴离子通过链间氢键连接成二维周期网络。使用 Hirshfeld 表面分析和二维指纹图谱对分子间相互作用进行了定量，揭示了弱分子间相互作用的相对定量贡献。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/080b/11299741/50a4b3c00a17/e-80-00816-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/080b/11299741/ec3d81397441/e-80-00816-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/080b/11299741/562ee36d7566/e-80-00816-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/080b/11299741/50a4b3c00a17/e-80-00816-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/080b/11299741/ec3d81397441/e-80-00816-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/080b/11299741/562ee36d7566/e-80-00816-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/080b/11299741/50a4b3c00a17/e-80-00816-fig3.jpg

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