Powell Robyn E, Stöger Berthold, Knoll Christian, Müller Danny, Weinberger Peter, Koningsbruggen Petra J van
School of Engineering and Applied Science, Chemical Engineering and Applied Chemistry, Aston University, Aston Triangle, Birmingham B4 7ET, West Midlands, UK.
X-ray Center, Vienna University of Technology, Getreidemarkt 9, 1060 Vienna, Austria.
Acta Crystallogr C Struct Chem. 2020 Jun 1;76(Pt 6):625-631. doi: 10.1107/S2053229620006452. Epub 2020 May 29.
The synthesis and crystal structure (100 K) of the title compound, ammonium bis[salicylaldehyde thiosemicarbazonato(2-)-κO,N,S]iron(III), NH[Fe(CHNOS)], is reported. The asymmetric unit consists of an octahedral [Fe(thsa)] fragment, where thsa is salicylaldehyde thiosemicarbazonate(2-), and an NH cation. Each thsa ligand binds via the thiolate S, the imine N and the phenolate O donor atoms, resulting in an FeSNO chromophore. The ligands are orientated in two perpendicular planes, with the O and S atoms in cis and the N atoms in trans positions. The Fe ion is in the low-spin state at 100 K. The crystal structure belongs to a category I order-disorder (OD) family. It is a polytype of a maximum degree of order (MDO). Fragments of the second MDO polytype lead to systematic twinning by pseudomerohedry.
报道了标题化合物双[水杨醛缩硫代氨基脲合（2 - ）-κO，N，S]铁（III）铵（NH[Fe(CHNOS)]）的合成及其晶体结构（100 K）。不对称单元由一个八面体[Fe(thsa)]片段（其中thsa为水杨醛缩硫代氨基脲酸根（2 - ））和一个NH阳离子组成。每个thsa配体通过硫醇盐S、亚胺N和酚盐O供体原子配位，形成一个FeSNO发色团。配体在两个相互垂直的平面中取向，O和S原子处于顺式，N原子处于反式位置。Fe离子在100 K时处于低自旋态。晶体结构属于I类有序 - 无序（OD）族。它是最大有序度（MDO）的一种多型体。第二个MDO多型体的片段导致假单形的系统孪晶。
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