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Conformational polymorphism in a cobalt(II) dithiocarbamate complex.
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-08-28 , DOI: 10.1107/s205322962001164x Jetnipat Songkerdthong 1 , Phimphaka Harding 1 , David J Harding 1
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-08-28 , DOI: 10.1107/s205322962001164x Jetnipat Songkerdthong 1 , Phimphaka Harding 1 , David J Harding 1
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Two conformational polymorphs of (N,N‐dibutyldithiocarbamato‐κ2S,S′)[tris(3,5‐diphenylpyrazol‐1‐yl‐κN2)hydroborato]cobalt(II), [Co(C45H34BN6)(C9H18NS2)] or [TpPh2Co(S2CNBu2)], 1, are accessible by recrystallization from dichloromethane–methanol to give orthorhombic polymorph 1a, while slow evaporation from acetonitrile produces triclinic polymorph 1b. The two polymorphs have been characterized by IR spectroscopy and single‐crystal X‐ray crystallography at 150 K. Polymorphs 1a and 1b crystallize in the orthorhombic space group Pbca and the triclinic space group P
, respectively. The polymorphs have a trans (1a) and cis (1b) orientation of the butyl groups with respect to the S2CN plane of the dithiocarbamate ligand, which results in an intermediate five‐coordinate geometry for 1a and a square‐pyramidal geometry for 1b. Hirshfeld surface analysis reveals minor differences between the two polymorphs, with 1a exhibiting stronger C—H…S interactions and 1b favouring C—H…π interactions.
中文翻译：
钴（II）二硫代氨基甲酸酯配合物的构象多态性。
（两个构象多晶型物Ñ，Ñ -dibutyldithiocarbamato-κ 2小号，小号'）[三（3,5-二diphenylpyrazol -1-基-κ Ñ 2）hydroborato]钴（Ⅱ），[CO（C 45 ħ 34 BN 6）（C 9 H 18 NS 2）]或[Tp Ph2 Co（S 2 CNBu 2）]，1可以通过从二氯甲烷-甲醇中重结晶获得正交晶型1a的，而从乙腈中缓慢蒸发可生成三斜晶型1b。。这两种多晶型物已通过150 K的红外光谱和单晶X射线晶体学表征。多晶型物1a和1b分别在正交晶空间群Pbca和三斜晶空间群P中结晶。该多晶型物相对于二硫代氨基甲酸酯配体的S 2 CN平面具有丁基的反式（1a）和顺式（1b）取向，这导致1a的中间五坐标几何形状和1b的方锥几何形状。Hirshfeld表面分析显示两种多晶型之间的细微差异，其中1a表现出更强的C–H…S相互作用，而1b表现出C–H…π相互作用。
更新日期：2020-08-28
, respectively. The polymorphs have a trans (1a) and cis (1b) orientation of the butyl groups with respect to the S2CN plane of the dithiocarbamate ligand, which results in an intermediate five‐coordinate geometry for 1a and a square‐pyramidal geometry for 1b. Hirshfeld surface analysis reveals minor differences between the two polymorphs, with 1a exhibiting stronger C—H…S interactions and 1b favouring C—H…π interactions.
中文翻译：
钴（II）二硫代氨基甲酸酯配合物的构象多态性。
（两个构象多晶型物Ñ，Ñ -dibutyldithiocarbamato-κ 2小号，小号'）[三（3,5-二diphenylpyrazol -1-基-κ Ñ 2）hydroborato]钴（Ⅱ），[CO（C 45 ħ 34 BN 6）（C 9 H 18 NS 2）]或[Tp Ph2 Co（S 2 CNBu 2）]，1可以通过从二氯甲烷-甲醇中重结晶获得正交晶型1a的，而从乙腈中缓慢蒸发可生成三斜晶型1b。。这两种多晶型物已通过150 K的红外光谱和单晶X射线晶体学表征。多晶型物1a和1b分别在正交晶空间群Pbca和三斜晶空间群P中结晶
。该多晶型物相对于二硫代氨基甲酸酯配体的S 2 CN平面具有丁基的反式（1a）和顺式（1b）取向，这导致1a的中间五坐标几何形状和1b的方锥几何形状。Hirshfeld表面分析显示两种多晶型之间的细微差异，其中1a表现出更强的C–H…S相互作用，而1b表现出C–H…π相互作用。
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