Scholarly article on topic 'Die Molekülstruktur des Cyclooctins C8H12'

Die Molekülstruktur des Cyclooctins C8H12 Academic research paper on "Social and economic geography"

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Academic research paper on topic "Die Molekülstruktur des Cyclooctins C8H12"

DE GRUYTER

Z. Kristallogr. NCS 2016; aop

Open Access

Zhi-Qiang Xiong, Xiu-Ying Song and Xu-Liang Nie*

Crystal structure of diaqua-bis(2-methyl-1H-imidazole-4,5-dicarboxylato-k 2-0,№)cadmium(ii) tetrahydrate, C12H22CdN4O14

DOI 10.1515/ncrs-20l6-0068

Received March 4, 2016; accepted June 13, 2016; available online June 25, 2016

Abstract

Ci2H22CdN4Üi4, triclinic, PI (no. 2), a = 7.188(2) Ä, b = 8.895(3) Ä, c = 9.771(3) Ä, a = 63.148(3)°, ß = 76.750(3)°, Y = 66.225(3)°, V = 509.2(3) Ä3, Z = 1, Rgt(F) = 0.0253, wRref(F2) = 0.0676, T = 296(2) K.

CCDC no.: 1484775

The crystal structure is shown in the figure. Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters.

Source of material

The title compound was synthesized by a hydrothermal method under autogenous pressure. A mixture of CdCl2 H2Ü

Corresponding author: Xu-Liang Nie, Key Laboratory of Natural Product Research and Development/College of Sciences, Jiangxi Agricultural University, Nanchang 330045, People's Republic of China, e-mail: niexuliang1981@l63.com Zhi-Qiang Xiong: Center of Analysis and Testing, Nanchang Hangkong University, Nanchang 330063, People's Republic of China

Xiu-Ying Song: College of Sciences, Jiangxi Agricultural University, Nanchang 330045, People's Republic of China

Table 1: Data collection and handling.

Colourless, blocks Size 0.22 x 0.20 x 0.16 mm Mo Ka radiation (0.71073 À) 11.5 cm-1

BrukerAPEXII, y and w 59.0°, >99% 3874,1879,0.023 lobs > 2 o(iobs), 1863 164

SHELX [10], Bruker programs [11]

Table 2: Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (A2).

Atom x y z Uiso*/Ueq

Cd1 1.0000 1.0000 0.0000 0.03118(11)

O1 0.9506(3) 1.2382(2) 0.05901(19) 0.0387(4)

O2 0.8494(3) 1.3403(2) 0.2426(2) 0.0408(4)

O4 0.6709(3) 0.9966(3) 0.69875(19) 0.0393(4)

O3 0.7244(3) 1.2393(3) 0.5169(2) 0.0416(4)

H3 0.7573 1.2755 0.4248 0.062*

O5 0.6869(3) 1.1638(4) -0.1149(3) 0.0604(6)

N1 0.8578(3) 0.9324(2) 0.2449(2) 0.0269(4)

N2 0.7542(3) 0.8366(3) 0.4890(2) 0.0284(4)

C1 0.8039(4) 0.6378(3) 0.3565(3) 0.0393(5)

H1A 0.6999 0.6723 0.2909 0.059*

H1B 0.7753 0.5575 0.4581 0.059*

H1C 0.9337 0.5787 0.3167 0.059*

C2 0.8083(3) 0.7998(3) 0.3627(3) 0.0283(4)

C3 0.8322(3) 1.0586(3) 0.2981(2) 0.0259(4)

C5 0.8804(4) 1.2241(3) 0.1921(3) 0.0304(5)

C4 0.7670(3) 1.0005(3) 0.4507(2) 0.0268(4)

C6 0.7169(3) 1.0797(3) 0.5653(3) 0.0298(5)

O6 0.3235(3) 0.3294(3) 1.0042(2) 0.0526(5)

O7 0.3486(5) 0.4207(4) 0.2413(3) 0.0689(7)

H2 0.716(6) 0.768(5) 0.578(2) 0.083*

H3W 0.251(5) 0.270(4) 1.056(4) 0.083*

H4W 0.263(5) 0.424(3) 0.936(4) 0.083*

H1W 0.692(6) 1.064(3) -0.100(5) 0.083*

H2W 0.577(4) 1.218(4) -0.081(5) 0.083*

H5W 0.334(7) 0.521(3) 0.229(4) 0.083*

H6W 0.334(7) 0.411(5) 0.166(3) 0.083*

Crystal:

Wavelength: V:

Diffractometer, scan mode: 20max, completeness:

N(hkl)measured, N(hkl)unique, ^int: Criterion for /obs, N(hkl)gt: N(param)reftned: Programs:

© 2016 Zhi-QiangXionget al., published by De Gruyter. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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2 Xiong et al.: Ci2H22CdN4Oi4

DE GRUYTER

(0.029 g, 0.1 mmol), 2-methyl-1ff-imidazole-4,5-dicarboxylic molecular O—H • • O hydrogen bonds link the molecules into

acid (H3MIDA) (0.034 g, 0.2 mmol) and distilled water (15 mL) a three-dimensional hydrogen bonds network. was sealed in a teflon-lined stainless reactor (25 mL) and

heated at 120°C for 72 h, and then cooled to room temper- Acknowledgements: This work was supported by the

ature. The red block crystals were filtered and washed with Research Foundation of Educational Department of Jiangxi water and ethanol. Yield: 75% (based on H3MIDA). Analysis Province[GJJ13261]. X-ray data were collected at Instrumental

calculated for C12H22CdN4OM: C, 25.80; H, 3.97; N, 10.03%; Analysis Center Nanchang Hangkong University, Nanchang,

found: C, 24.99; H, 4.19; N, 9.71%. 330 063, People's Republic of China.

Experimental details

All H atoms were included in calculated positions and refined as riding atoms, with C—H = 0.96-0.97 Á, O—H = 0.810.82 Á and N—H = 0.77 Á, with Uiso(H) = 1.5 Ueq(C) for methyl H atoms and 1.2 Ueq(C) for all other H atoms.

Discussion

The design and synthesis of metal-organic frameworks (MOFs) have attracted much attention, not only owing to their intriguing variety of architectures but also because of their potential applications as microporous, magnetic, nonlinear optical, and fluorescent materials [1, 2]. Extensive investigation has focused on the construction of coordination polymers using 4,5-imidazoledicarboxylates and derivatives as bridging ligands [3, 4]. However, the reports of coordination polymer with 2-methyl-1H-imidazole-4,5-dicarboxylato ligands are still rare [5-9]. Recently, our group reported five coordination polymers with 2-methyl-1H-imidazole-4,5-dicarboxylate ligand. The reported coordination polymers not only show beautiful and interesting topological structures, for instance 0-D, 1-D, 2-D and 3-D but also exhibits very flexible coordination modes [5-9]. Therefore, we have been engaged in synthesizing new MOFs with H2MIA-ligand. The structure of the title compound is related to the previously reported cadmium(II) complex [6]. The literature known Cd(II) complex crystallizes in the monoclinic space group P2i/c and contains no co-crystallized water molecules. The title compound consists of one cadmium(II) ion, two 4-carboxy-2-methyl-1H-imidazole-5-carboxylate anions, two coordinated water molecules, four free water molecules. There are four more free water in the title complex more than the reported cadmium (II) complex. So there are more intermolecular O— H- • • O hydrogen bonds in the title complex and the inter-

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