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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Ligand-forced dimerization of copper(I)-olefin complexes bearing a 1,3,4-thiadiazole core
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Ligand-forced dimerization of copper(I)-olefin complexes bearing a 1,3,4-thiadiazole core

机译：铜（I） - 含有1,3,4-噻二唑芯的铜（I） - 烯烃复合物的配体强制二聚化

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摘要

As an important class of heterocyclic compounds, 1,3,4-thia-diazo-les have a broad range of potential applications in medicine, agriculture and materials chemistry, and were found to be excellent precursors for the crystal engineering of organometallic materials. The coordinating behaviour of allyl derivatives of 1,3,4-thia-diazo-les with respect to transition metal ions has been little studied. Five new crystalline copper(I) π-complexes have been obtained by means of an alternating current electrochemical technique and have been characterized by single-crystal X-ray diffraction and IR spectroscopy. The compounds are bis-[μ-5-methyl-N-(prop-2-en-1-yl)-1,3,4-thia-diazol-2-amine]-bis-[nitratocopper(I)], [Cu_2(NO_3)_2(C_6H_9N_3S)_2], (1), bis-[μ-5-methyl-N-(prop-2-en-1-yl)-1,3,4-thia-diazol-2-amine]-bis-[(tetra-fluoro-borato)copper(I)], [Cu_2(BF_4)_2(C_6H_9N_3S)_2], (2), μ-aqua-bis-{μ-5-[(prop-2-en-1-yl)sulfan-yl]-1,3,4-thia-diazol-2-amine}-bis-[nitrato-copper(I)], [Cu_2(NO_3)_2(C_5H_7N_3S_2)_2(H_2O)], (3), μ-aqua-(hexa-fluoro-silicato)bis-{μ-5-[(prop-2-en-1-yl)sulfan-yl]-1,3,4-thia-diazol-2-amine}-di-copper(I)–aceto-nitrile–water (2/1/4), [Cu_2(SiF_6)(C_5H_7N_3S_2)_2(H_2O)]·0.5CH_3CN·2H_2O, (4), and μ-benzene-sulfonato-bis-{μ-5-[(prop-2-en-1-yl)sulfan-yl]-1,3,4-thia-diazol-2-amine}-dicopper(I) benzene-sulfonate–methanol–water (1/1/1), [Cu_2(C_6H_5O_3S)(C_5H_7N_3S_2)_2](C_6H_5O_3S)·CH_3OH·H_2O, (5). The structure of the ligand 5-methyl-N-(prop-2-en-1-yl)-1,3,4-thia-diazol-2-amine (Mepeta), C_6H_9N_3S, was also structurally characterized. Both Mepeta and 5-[(prop-2-en-1-yl)sulfan-yl]-1,3,4-thia-diazol-2-amine (Pesta) (denoted L) reveal a strong tendency to form dimeric {Cu_2L_2}~2+ fragments, being attached to the metal atom in a chelating–bridging mode via two thia-diazole N atoms and an allylic C=C bond. Flexibility of the {Cu_2(Pesta)_2}~2+ unit allows the Cu~I atom site to be split into two positions with different metal-coordination environments, thus enabling the competitive participation of different molecules in bonding to the metal centre. The Pesta ligand in (4) allows the Cu~I atom to vary between water O-atom and hexa-fluorosilicate F-atom coordination, resulting in the rare case of a direct Cu~I···FSiF_5~2? inter-action. Extensive three-dimensional hydrogen-bonding patterns are formed in the reported crystal structures. Complex (5) should be considered as the first known example of a Cu~I(C_6H_5SO_3) coordination com-pound. To determine the hydrogen-bond inter-actions in the structures of (1) and (2), a Hirshfeld surface analysis has been performed.
机译：作为一类重要的杂环化合物，1,3,4-紫唑-1次具有广泛的医学，农业和材料化学潜在应用，并且被发现是有机金属材料晶体工程的优异前体。研究了1,3,4-尖端 - 重氮衍生物相对于过渡金属离子的烯胺衍生物的配位行为已经很少研究。通过交流电化学技术获得了五种新的结晶铜（I）π-复合物，并且已经通过单晶X射线衍射和IR光谱表征。化合物是双 - [μ-5-甲基-N-（PROP-2-ZH-1-Y1）-1,3,4-THIA-二氮杂-2-胺] - [硝基吡铂（I）]， [Cu_2（NO_3）_2（C_6H_9N_3S）_2]，（1），双 - [μ-5-甲基-N-（PROP-2-EN-1-YL）-1,3,4-THIA-Diazol-2 -amine] -bis - [（四氟 - 硼酸硼）铜（I）]，[Cu_2（BF_4）_2（C_6H_9N_3S）_2]，（2），μ-AQUA-BIS- {μ-5 - [（Prop -2-烯-1-基）Sulfan-Y1] -1,3,4-噻唑-2-胺} - 下 - [硝酸铜（I）]，[Cu_2（NO_3）_2（C_5H_7N_3S_2）_2 （H_2O）]，（3），μ-AQUA-（六氟 - 硅酸盐）双 - {μ-5 - [（PROP-2-ZH-1-YL）SULFAN-YL] -1,3,4- Thia-Diazol-2-胺} -di-铜（I） - 丙酮 - 丁腈 - 水（2/1/4），[Cu_2（SIF_6）（C_5H_7N_3S_2）_2（H_2O）]·0.5CH_3CN·2H_2O，（4 ）和μ-苯 - 磺砜 - 双 - {μ-5 - [（PROP-2-ZH-1-基）-1,3,4-THIA-Diazol-2-胺}}} -1,3,4-thia-diazol-2-胺}} -dicopper（ I）苯 - 磺酸甲酯 - 甲醇 - 水（1/1/1），[Cu_2（C_6H_5O_3S）（C_5H_7N_3S_2）_2]（C_6H_5O_3S）·CH_3OH·H_2O，（5）。在结构表征，配体5-甲基-N-（PROP-2-ZH-N-（PROP-2-ZHIA-1-炔醇-2-胺（MEPETA），C_6H_9N_3S，C_6H_9N_3S的结构也在结构。 Mepeta和5 - [（prop-2-en-1-yl）磺丹-y1] -1,3,4-thia-diazol-2-胺（Pesta）（表示L）揭示了形成二聚体的强趋势{ Cu_2L_2}〜2 +片段，通过两个噻二唑N原子和烯丙基C = C键连接到螯合桥接模式中的金属原子。 {Cu_2（PESTA）_2}〜2 +单元的灵活性允许CU〜I原子位点分成两个具有不同金属配位环境的位置，从而使不同分子与金属中心结合的竞争性参与。 （4）中的Pesta配体允许Cu〜I原子在水O-原子和六氢氟硅酸盐配位之间变化，导致罕见的Cu〜I··fsif_5〜2的罕见情况？相互作用。在报告的晶体结构中形成广泛的三维氢键键。复合物（5）应被视为Cu〜I（C_6H_5SO_3）协调COM-COM的第一个已知示例。为了确定（1）和（2）的结构中的氢键相互作用，已经进行了HIRSHFELD表面分析。

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