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Tuning of crystallization method and ligand conformation to give a mononuclear compound or two-dimensional SCO coordination polymer based on a new semi-rigid V-shaped bis-pyridyl bis-amide ligand.
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-04-17 , DOI: 10.1107/s2053229620004854
Xiaoyun Hao 1 , Yong Dou 1 , Tong Cao 1 , Lan Qin 1 , Lu Yang 1 , Hui Liu 1 , Dacheng Li 2 , Qingyun Liu 3 , Daopeng Zhang 1 , Zhen Zhou 1
Affiliation  

With the new semi‐rigid V‐shaped bidentate pyridyl amide compound 5‐methyl‐N,N′‐bis(pyridin‐4‐yl)benzene‐1,3‐dicarboxamide (L) as an auxiliary ligand and the FeII ion as the metal centre, one mononuclear complex, bis(methanol‐κO)bis[5‐methyl‐N,N′‐bis(pyridin‐4‐yl)benzene‐1,3‐dicarboxamide‐κN]bis(thiocyanato‐κN)iron(II), [Fe(SCN)2(C19H16N4O2)2(CH3OH)2] (1), and one two‐dimensional coordination polymer, catena‐poly[[[bis(thiocyanato‐κN)iron(II)]‐bis[μ‐5‐methyl‐N,N′‐bis(pyridin‐4‐yl)benzene‐1,3‐dicarboxamide‐κ2N:N′]] methanol disolvate dihydrate], {[Fe(SCN)2(C19H16N4O2)2]·2CH3OH·2H2O}n (2), were prepared by slow evaporation and H‐tube diffusion methods, respectively, indicating the effect of the method of crystallization on the structure type of the target product. Both complexes have been structurally characterized by elemental analysis, IR spectroscopy and single‐crystal X‐ray crystallography. The single‐crystal X‐ray diffraction analysis shows that L functions as a monodentate ligand in mononuclear 1, while it coordinates in a bidentate manner to two independent Fe(SCN)2 units in complex 2, with a different conformation from that in 1 and the ligands point in two almost orthogonal directions, therefore leading to a two‐dimensional grid‐like network. Investigation of the magnetic properties reveals the always high‐spin state of the FeII centre over the whole temperature range in 1 and a gradual thermally‐induced incomplete spin crossover (SCO) behaviour below 150 K in 2, demonstrating the influence of the different coordination fields on the spin properties of the metal ions. The current results provide useful information for the rational design of functional complexes with different structure dimensionalities by employing different conformations of the ligand and different crystallization methods.

中文翻译:

调整结晶方法和配体构象,以得到基于新的半刚性V型双吡啶基双酰胺配体的单核化合物或二维SCO配位聚合物。

使用新的半刚性V形二齿吡啶基酰胺化合物5-甲基-NN'-双(吡啶-4-基)苯-1,3-二甲苯酰胺(L)作为辅助配体,Fe II离子作为辅助配体金属中心,一个单核配合物,二(甲醇- κ ö)双[5-甲基ññ ' -双(吡啶-4-基)苯-1,3-二羧酰胺-κ ñ ]双(氰硫基- κ N)铁(II),[Fe(SCN)2(C 19 H 16 N 4 O 22(CH 3 OH)2 ](1),和一个二维配位聚合物,连锁-聚[[[双(氰硫基κ Ñ)铁(II)] -二[μ-5-甲基- ÑÑ ' -双(吡啶-4-基)苯-1,3-二羧酰胺-κ 2 ññ ']]甲醇二溶剂化物二水合物],{[铁(SCN)2(C 19 H ^ 16 ñ 4 Ò 22 ]·2CH 3 OH·2H 2 ö} ñ2)是分别通过慢速蒸发和H型管扩散方法制备的,表明了结晶方法对目标产物的结构类型的影响。两种配合物的结构均通过元素分析,红外光谱和单晶X射线晶体学表征。X射线单晶衍射分析表明,L在单核1中起单齿配体的作用,同时以双齿的方式与配合物2中两个独立的Fe(SCN)2单元协调,其构象与1中的构象不同。配体指向两个几乎正交的方向,因此导致形成二维网格状网络。磁性研究表明,Fe II中心在1的整个温度范围内始终处于高自旋态,在150 K以下的2 K范围内逐渐发生热诱导的不完全自旋交叉(SCO)行为,证明了不同配位的影响场对金属离子的自旋特性的影响。通过采用不同的配体构型和不同的结晶方法,目前的结果为合理设计具有不同结构尺寸的功能配合物提供了有用的信息。
更新日期:2020-04-17
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