tetraaquabis(saccharinato)zinc(II) dihydrate | 81784-23-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: tetraaquabis(saccharinato)zinc(II) dihydrate
• 英文别名: zinc(II) saccharinate hexahydrate；zinc saccharinate*6H2O；[Zn(saccharinate)₂(H₂O)₄]*2H₂O；[Zn(sac)₂(H₂O)₄]*2H₂O；1,1-dioxo-1λ⁶-benz[d]isothiazol-3-one; saccharin；[zinc(saccharinate)2(H2O)4] dihydrate
• CAS: 81784-23-8
• 化学式: 2C₇H₄NO₃S*6H₂O*Zn
• 分子量: 537.841
• InChiKey: FZTGTZOWVRRQPS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  96.81
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  tetraaquabis(saccharinato)zinc(II) dihydrate 以 solid 为溶剂， 生成 zinc (II) saccharinate 、 水
  参考文献：
  名称：

  摘要：

  The thermal decompositions of Mn(II), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes of saccharin were studied in static air atmosphere. All of the complexes contain four molecules of coordination water and two molecules of crystallization water. The water molecules were removed in a single stage, except from the Zn(II) complex, which exhibited two endothermic effects. The dehydration process was usually accompanied by a sharp colour change. The anhydrous complexes exhibited a phase transition and the decomposition or combustion of saccharin occurred in the second and subsequent stages. The final decomposition products were identified by XRPD as the respective metal oxides. The kinetic parameters, such as the order of reaction and energy of activation for the dehydration stage, were evaluated and the thermal stabilities of the complexes are discussed.

  DOI：

  10.1023/a:1010190701136
• 作为产物：
  描述：

  zinc diacetate 、 saccharin sodium salt 以 水 为溶剂， 生成 tetraaquabis(saccharinato)zinc(II) dihydrate
  参考文献：
  名称：

  Cu2 +掺杂的[Zn（甲基异烟酸锌）2（H2O）4]·（sac）2单晶的合成，晶体结构，EPR光谱。

  摘要：

  合成了四水合（甲基异烟酸酯）锌（II）二甲酸酯[以下称为[Zn（mein）2（H2O）4]·（sac）2]配合物，并通过光谱IR，EPR和X射线衍射技术进行了表征。八面体的Zn（II）离子位于晶体的对称中心，通过环氮和两个单配位配体和四个水配体配位，形成离散的[Zn（mein）2（H2O）4]单元，该单元捕获上下两个糖精离子，每个都通过分子间氢键。通过电子顺磁共振（EPR）技术已经确定了掺杂Cu2 +的[Zn（mein）2（H2O）4]·（sac）2络合物的磁性环境。已经研究了Cu2 +掺杂的[Zn（mein）2（H2O）4]·（sac）2单晶的EPR光谱，该晶体在三个相互垂直的平面中的113和300 K之间。Cu2 +掺杂的[Zn（mein）2（H2O）4]·（sac）2的计算结果表明，Cu2 +离子包含两个不同的配合物，每个配合物位于不同的化学环境中，并且每个环境中包含两个磁不等价的Cu2

  DOI：

  10.1016/j.saa.2011.05.067

文献信息

• X-ray crystal structure and Cu2+ doped EPR studies of tetraaquabis(isonicotinamide)zinc(II) and -cobalt(II) disaccharinate 1.5 hydrate single crystals
  作者：İbrahim Uçar、Bünyamin Karabulut、Hümeyra Paşaoğlu、Orhan Büyükgüngör、Ahmet Bulut

  DOI：10.1016/j.molstruc.2005.10.029

  日期：2006.4

  analyses of Cu 2+ doped 1 and 2 single crystals indicate that there is one magnetic centre with two magnetically inequivalent sites for the paramagnetic Cu 2+ ion in 1 , whereas two magnetic centres with each having two magnetically inequivalent sites are observed in 2 . The spin Hamiltonian parameters together with the molecular orbital coefficients for each crystal of 1 and 2 were derived from the EPR

  摘要 [M(ina) 2 (H 2 O) 4 ](sac) 2 1.5H 2 O (M=Zn 2+ ( 1 ), Co 2+ ( 2 ) 的晶体结构；ina 为异烟酰胺或吡啶-4-已通过 X 射线衍射分析确定了羧酰胺和糖精囊）复合物，并通过电子顺磁共振 (EPR) 确定了它们的磁环境。1 和 2 的同构配合物均在单斜晶系中结晶。在这两种配合物中，八面体金属原子位于对称的结晶中心，由两个单齿异烟酰胺配体通过环氮和四个水配体配位形成离散的 [M(ina) 2 (H 2 O) 4 ] 2+ 单元，通过分子间氢键捕获上下两个糖精离子。Cu 2+ 掺杂的1 和2 单晶的EPR 分析表明，在1 中存在一个磁性中心和两个磁不等价位的顺磁性Cu 2+ 离子，而在2 中观察到两个磁中心，每个磁性中心都有两个不等价位. 1 和 2 的每个晶体的自旋哈密顿参数以及分子轨道系数均来自 EPR 光谱，这些用于构建每个晶体中
• New saccharinate complexes with 3,3′-azobispyridine ligand: synthesis, characterization, and spectroscopic properties
  作者：Figen Arslan Biçer、Semiha Yildirim、Wolfgang Kaim、Martina Bubrin

  DOI：10.1080/00958972.2017.1360489

  日期：2017.8.18

  Spectroscopic (UV–vis and photoluminescence) and thermal properties were also investigated. Single-crystal X-ray analysis reveals that Ni(II) and Zn(II) are coordinated by four aqua ligands and two nitrogens of 3,3′-abpy, while sac is a counter-ion in 1 and 3. In 2, Cu(II) and all ligands are linked by coordination bonds and 3,3′-abpy ligands connect the Cu(II) centers forming a 1-D coordination polymer

  摘要 糖精(sac)和3,3'-偶氮双吡啶(3,3'-abpy)的新型金属络合物[Ni(H2O)4(3,3'-abpy)2](sac)2(1), [Cu(sac)2( )(μ-3,3'-abpy)]n (2), [Zn( )4(3,3'-abpy)2](sac)2 (3), [ Cd(sac)2( )2(μ-3,3'-abpy)]n (4)和[Hg2(μ-sac)2(sac)2(μ-3,3'-abpy)(3) ,3'-abpy)2]n (5) 被合成并通过红外光谱、元素分析和单晶 X 射线衍射表征。还研究了光谱（UV-vis 和光致发光）和热性能。单晶 X 射线分析表明 Ni(II) 和 Zn(II) 由四个水配体和两个 3,3'-abpy 的氮配位，而 sac 是 1 和 3 中的反离子。在 2 中， Cu(II) 和所有配体通过配位键连接，3,3'-abpy 配体连接 Cu(II)
• Bis(2-pyridylmethanol)bis(saccharinato)zinc(II) and -cadmium(II) at 120 K: three-dimensional structures containing both<i>N</i>-and<i>O</i>-coordinated ambidentate saccharinate ligands
  作者：Veysel T. Yilmaz、Serkan Guney、Omer Andac、William T. A. Harrison

  DOI：10.1107/s0108270102010491

  日期：2002.8.15

  The title complexes [M(sac)(2)(mpy)(2)] [sac is saccharinate (C(7)H(4)NO(3)S) and mpy is 2-pyridylmethanol (C(6)H(7)NO)], with M = Zn(II) and Cd(II), are isostructural and consist of neutral molecules. The Zn(II) or Cd(II) cations are octahedrally coordinated by the two neutral mpy and two anionic sac ligands. The mpy ligand acts as a bidentate donor through the amine N and hydroxyl O atoms. The sac

  标题配合物[M（sac）（2）（mpy）（2）] [sac是糖精（C（7）H（4）NO（3）S），mpy是2-吡啶基甲醇（C（6）H（ 7）NO）]，其中M = Zn（II）和Cd（II），是同构结构，由中性分子组成。Zn（II）或Cd（II）阳离子由两个中性mpy和两个阴离子囊配体八面体配位。mpy配体通过胺N和羟基O原子充当双齿供体。囊配体表现出不协调的配位行为。一个在同一个八面体内是N坐标，另一个是O坐标。晶体堆积是通过CH ... O型氢键以及弱的py-py和囊式芳香pi-pi-stacking相互作用确定的。
• Zn(<scp>ii</scp>), Cd(<scp>ii</scp>) and Hg(<scp>ii</scp>) saccharinate complexes with 2,6-bis(2-benzimidazolyl)pyridine as promising anticancer agents in breast and lung cancer cell lines <i>via</i> ROS-induced apoptosis
  作者：Ceyda Icsel、Veysel T. Yilmaz、Seyma Aydinlik、Muhittin Aygun

  DOI：10.1039/d0dt01535k

  日期：——

  Highly cytotoxic Zn(ii) and Hg(ii) saccharinate complexes with 2,6-bis(2-benzimidazolyl)pyridine cause G0/G1 cell cycle arrest, excessive ROS generation, and mitochondrial and DNA damage in A549 and MCF-7 cell lines, respectively.

  高度细胞毒性的Zn（II）和Hg（II）蔗糖酸盐配合物与2,6-双（2-苯并咪唑基）吡啶在A549和MCF-7细胞系中导致G0/G1细胞周期停滞、过度ROS生成以及线粒体和DNA损伤。
• Bis(saccharinato-κ<i>N</i>)zinc(II) complexes with<i>N</i>,<i>N</i>′-bidentate 2-aminomethylpyridine and 2-aminoethylpyridine
  作者：Veysel T. Yilmaz、Sema Caglar、William T. A. Harrison

  DOI：10.1107/s0108270103027653

  日期：2004.1.15

  The structures of trans-bis[2-(aminomethyl) pyridine-kappa(2)N,N']bis(saccharinato-kappaN) zinc(II), [Zn(C7H4NO3S)(2)(C6H8N2)(2)], (I), and [2-(aminoethyl) pyridine-kappa2N,N'] bis(saccharinato-kappaN)zinc(II), [Zn(C7H4NO3S)(2)(C7H10N2)], (II), exhibit octa-and tetrahedrally coordinated Zn-II atoms, respectively. The diamine ligands behave as N,N'-bidentate ligands, while saccharinate (sac) is coordinated through the N atom. In (I), the complex lies about an inversion centre with the Zn atom disordered and displaced by 0.256 (2) Angstrom from a centre of symmetry towards a sac N atom. The crystal structure of (I) is stabilized by N-H...O hydrogen bonds and the crystal packing of (II) is determined by hydrogen bonding as well as weak pi-pi stacking interactions between the sac ligands.