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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Supramolecular architectures in metal(II) (Cd/Zn) halide/nitrate complexes of cytosine/5‐fluorocytosine
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Supramolecular architectures in metal(II) (Cd/Zn) halide/nitrate complexes of cytosine/5‐fluorocytosine

机译：金属（II）的超分子架构（CD / Zn）卤化物/硝酸盐复合物的胞嘧啶/ 5-氟核

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摘要

Three new metal(II)–cytosine (Cy)/5‐fluorocytosine (5FC) complexes, namely bis(4‐amino‐1,2‐dihydropyrimidin‐2‐one‐κ N 3 )diiodidocadmium(II) or bis(cytosine)diiodidocadmium(II), [CdI 2 (C 4 H 5 N 3 O) 2 ], ( I ), bis(4‐amino‐1,2‐dihydropyrimidin‐2‐one‐κ N 3 )bis(nitrato‐κ 2 O , O ′)cadmium(II) or bis(cytosine)bis(nitrato)cadmium(II), [Cd(NO 3 ) 2 (C 4 H 5 N 3 O) 2 ], ( II ), and (6‐amino‐5‐fluoro‐1,2‐dihydropyrimidin‐2‐one‐κ N 3 )aquadibromidozinc(II)–6‐amino‐5‐fluoro‐1,2‐dihydropyrimidin‐2‐one (1/1) or (6‐amino‐5‐fluorocytosine)aquadibromidozinc(II)–4‐amino‐5‐fluorocytosine (1/1), [ZnBr 2 (C 4 H 5 FN 3 O)(H 2 O)]·C 4 H 5 FN 3 O, ( III ), have been synthesized and characterized by single‐crystal X‐ray diffraction. In complex ( I ), the Cd II ion is coordinated to two iodide ions and the endocyclic N atoms of the two cytosine molecules, leading to a distorted tetrahedral geometry. The structure is isotypic with [CdBr 2 (C 4 H 5 N 3 O) 2 ] [Muthiah et al. (2001). Acta Cryst. E 57 , m558–m560]. In compound ( II ), each of the two cytosine molecules coordinates to the Cd II ion in a bidentate chelating mode via the endocyclic N atom and the O atom. Each of the two nitrate ions also coordinates in a bidentate chelating mode, forming a bicapped distorted octahedral geometry around cadmium. The typical interligand N—H…O hydrogen bond involving two cytosine molecules is also present. In compound ( III ), one zinc‐coordinated 5FC ligand is cocrystallized with another uncoordinated 5FC molecule. The Zn II atom coordinates to the N(1) atom (systematic numbering) of 5FC, displacing the proton to the N(3) position. This N(3)—H tautomer of 5FC mimics N(3)‐protonated cytosine in forming a base pair ( via three hydrogen bonds) with 5FC in the lattice, generating two fused R 2 2 (8) motifs. The distorted tetrahedral geometry around zinc is completed by two bromide ions and a water molecule. The coordinated and nonccordinated 5FCs are stacked over one another along the a ‐axis direction, forming the rungs of a ladder motif, whereas Zn—Br bonds and N—H…Br hydrogen bonds form the rails of the ladder. The coordinated water molecules bridge the two types of 5FC molecules via O—H…O hydrogen bonds. The cytosine molecules are coordinated directly to the metal ion in each of the complexes and are hydrogen bonded to the bromide, iodide or nitrate ions. In compound ( III ), the uncoordinated 5FC molecule pairs with the coordinated 5FC ligand through three hydrogen bonds. The crystal structures are further stabilized by N—H…O, N—H…N, O—H…O, N—H…I and N—H…Br hydrogen bonds, and stacking interactions.
机译：三种新的金属（II） - 胞嘧啶（Cy）/ 5-氟核（5FC）配合物，即双（4-氨基-1,2-二氢嘧啶-2-One-κN 3）二碘酰亚胺（II）或双（胞嘧啶）二碘亚烷烃（II），[CDI 2（C 4 H 5 N 3 O）2]，（I），双（4-氨基-1,2-二氢嘧啶-2-One-κN 3）双（Nitrato-κ2 O，O'）镉（II）或双（胞嘧啶）双（硝酸盐）镉（II），[Cd（NO 3）2（C 4 H 5 N 3 O）2]，（II）和（6-氨基-5-氟-1,2-二氢嘧啶-2-One-κN 3）AquAdibromidozinc（II）-6-氨基-5-氟-1,2-二氢嘧啶-2-一（1/1）或（6 - 氨基-5-氟胞菌）AquadiBrodizinc（II）-4-氨基-5-氟核（1/1），[ZnBr 2（C 4 H 5 Fn 3 O）（H 2 O）]·C 4 H 5 Fn 3 O，（III）已被合成并以单晶X射线衍射为特征。在复合物（I）中，CDI II离子与两个碘化物分子的两个碘离子和环环N原子配位，导致扭曲的四面体几何形状。该结构与[CDBR 2（C 4 H 5 N 3 O）2] [Muthiah等人。 （2001）。 acta晶体。 E 57，M558-M560]。在化合物（II）中，两种胞嘧啶分子中的每一个通过环环N原子和O原子在双齿螯合模式中坐标。两个硝酸根离子中的每一个也在双齿螯合模式中坐标，形成周围的镉的偏向渐变的八面体几何形状。还存在涉及两个胞嘧啶分子的典型的互连N-H ... O氢键。在化合物（III）中，用另一种未加工的5FC分子将一个锌配位5FC配体与另一个未配备的5FC分子合并。 Zn II原子坐标坐落于5FC的N（1）原子（系统编号），将质子移至N（3）位置。该N（3）-H互变异构体N（3） - 在晶格中形成碱基对（通过三个氢键），在晶格中形成碱基对（通过三个氢键），产生两个融合的R 2 2（8）个图案。锌周围的四面体几何形状由两个溴离子和水分子完成。协调和非转化的5FC沿着沿轴方向堆叠，形成梯子图案的梯级，而Zn-Br键和N-H ... Br氢键形成梯子的轨道。协调水分子通过O-H ... O氢键桥接两种类型的5FC分子。将胞嘧啶分子直接与在每个配合物中的金属离子中协调，并与溴化物，碘化物或硝酸根离子键合。在化合物（III）中，通过三个氢键配配合5FC配体的未配位的5FC分子对。通过N-H ... O，N-H ... N，O-H ... O，N-H ... I和N-H ...... BR氢键和堆叠相互作用进一步稳定晶体结构。

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