Tickner Ben J, Gammons Richard, Whitwood Adrian C, Duckett Simon B
Centre for Hyperpolarisation in Magnetic Resonance, University of York, Heslington, United Kingdom, YO10 5NY.
Department of Chemistry, University of York, Heslington, United Kingdom, YO10, 5DD.
Acta Crystallogr E Crystallogr Commun. 2024 Jul 27;80(Pt 8):890-893. doi: 10.1107/S2056989024007151. eCollection 2024 Aug 1.
Single crystals of the mol-ecular compound, {CuIrCl(CHN)(CHN)]·3.18CHOH or [({CuIr}Cl(IMes)(pyrazine))(pyrazine)]·3.18CHOH [where IMes is 1,3-bis-(2,4,6-trimethylphen-yl)imidazol-2-yl-idene], with a unique heterometallic cluster have been prepared and the structure revealed using single-crystal X-ray diffraction. The mol-ecule is centrosymmetric with two {CuIr} cores bridged by a pyrazine ligand. The polymetallic cluster contains three stabilizing -heterocyclic carbenes, four Cl ligands, and a non-bridging pyrazine ligand. Notably, the Cu-Ir core is arranged in an unusual shape containing 13 vertices, 22 faces, and 32 sides. The atoms within the trideca-metallic cluster are arranged in four planes, with 2, 4, 4, 3 metals in each plane. Ir atoms are present in alternate planes with an Ir atom featuring in the peripheral bimetallic plane, and two Ir atoms featuring on opposite sides of the non-adjacent tetra-metallic plane. The crystal contains two disordered methanol solvent mol-ecules with an additional region of non-modelled electron density corrected for using the SQUEEZE routine in [Spek (2015 ▸). C, 9-18]. The given chemical formula and other crystal data do not take into account the unmodelled methanol solvent mol-ecule(s).
已制备出具有独特异金属簇的分子化合物{CuIrCl(CHN)(CHN)]·3.18CHOH或[({CuIr}Cl(IMes)(吡嗪))(吡嗪)]·3.18CHOH[其中IMes为1,3-双-(2,4,6-三甲基苯基)咪唑-2-亚基]的单晶,并通过单晶X射线衍射揭示了其结构。该分子是中心对称的,有两个由吡嗪配体桥接的{CuIr}核。多金属簇包含三个稳定的杂环卡宾、四个Cl配体和一个非桥连吡嗪配体。值得注意的是,Cu-Ir核呈不寻常的形状,包含13个顶点、22个面和32条边。十三金属簇中的原子排列在四个平面中,每个平面分别有2、4、4、3个金属。Ir原子存在于交替的平面中,一个Ir原子位于外围双金属平面,两个Ir原子位于不相邻四金属平面的相对两侧。该晶体包含两个无序的甲醇溶剂分子,使用[Spek(2015▸). C, 9-18]中的SQUEEZE程序校正了额外的未建模电子密度区域。给定的化学式和其他晶体数据未考虑未建模的甲醇溶剂分子。