Serendipitous Synthesis of an Octahedral Ni(II) Complex: Single Crystal Structure, Hirshfeld Surface and Voids Analysis

Журнал структурной химии Pub Date : 2023-01-01 DOI:10.26902/jsc_id119753

T. Göktürk, C. Gökçe Topkaya, T. Hökelek, R. Güp

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Abstract

The title compound, C50H42N4NiO6P2·2(ClO4) was synthesized serendipitously by the reaction of Ni(ClO4)2.6H2O with newly synthesized Schiff base ligand and PPh3 in MeOH and its molecular and crystal structures were determined by single crystal X-ray analysis. It belongs to triclinic system P -1 space group with a = 10.7936 (4) Å, b = 12.2926 (4) Å, c = 19.6272 (6) Å, α = 92.574 (3)°, β = 95.527 (3)°, γ = 102.898 (4)°, Z = 2 and V = 2520.73 (15) Å3. In the crystal structure, the intra- and intermolecular N–H···O hydrogen bonds link the uncoordinated perchlorate anions to the mother molecule. A weak C–H··· π interaction is also obsrved. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H ... H (43.9%), H ... O/O … H (30.9%) and H ... C/C ... H (18.5%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. Analysis of crystal voids showed that there is not any large cavity in the crystal packing.

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八面体Ni(II)配合物的偶然合成:单晶结构，赫斯菲尔德表面和空洞分析

标题化合物C50H42N4NiO6P2·2(ClO4)由Ni(ClO4)2.6H2O与新合成的希夫碱配体和PPh3在MeOH中反应合成，并通过单晶x射线分析确定了其分子结构和晶体结构。a = 10.7936 (4) Å， b = 12.2926 (4) Å， c = 19.6272 (6) Å， α = 92.574(3)°，β = 95.527(3)°，γ = 102.898(4)°，Z = 2, V = 2520.73 (15) Å3，属于三斜系P -1空间群。在晶体结构中，分子内和分子间的N-H···O氢键将不配位的高氯酸盐阴离子与母分子连接起来。还观察到弱的C-H···π相互作用。晶体结构的Hirshfeld表面分析表明，对晶体堆积最重要的贡献是H…H (43.9%)， H…O/O…(30.9%)和H…C / C…H(18.5%)相互作用。氢键和范德华相互作用是晶体堆积中主要的相互作用。晶体空洞分析表明，晶体填充物中不存在大的空洞。

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Журнал структурной химии

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