Home The crystal structure of trans-tetraaqua-bis(4-acetylphenoxyacetato-κ1O)manganese(II), C20H26O12Mn
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The crystal structure of trans-tetraaqua-bis(4-acetylphenoxyacetato-κ1O)manganese(II), C20H26O12Mn

  • Yin Jie , Zhang Feng-Jun and Tai Xi-Shi ORCID logo EMAIL logo
Published/Copyright: October 28, 2020

Abstract

C20H26O12Mn, monoclinic, P21/c (no. 14), a = 4.8272(7) Å, b = 15.828(2) Å, c = 14.3688(19) Å, β = 95.312(13)°, V = 1093.1(3) Å3, Z = 2, Rgt(F) = 0.0344, wRref(F2) = 0.0789, T = 100(1) K.

CCDC no.: 2035973

The molecular structure is shown in the Figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal:Colourless block
Size:0.12 × 0.11 × 0.09 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.67 mm−1
Diffractometer, scan mode:SuperNova, ω
θmax, completeness:25.0°, >99 %
N(hkl)measured, N(hkl)unique, Rint:4474, 1925, 0.030
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 1674
N(param)refined:154
Programs:Bruker [1], Olex2 [2], SHELX [3], Diamond [4]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

AtomxyzUiso*/Ueq
Mn11.0000000.5000001.0000000.01095 (15)
O51.2743 (3)0.44508 (9)0.90025 (10)0.0144 (3)
H5A1.3911730.4821610.8858220.022*
H5B1.1787510.4339910.8487880.022*
O61.2228 (3)0.61997 (9)0.99972 (10)0.0152 (3)
H6A1.2012800.6414930.9452690.023*
H6B1.3967470.6108201.0091770.023*
O10.7213 (3)0.54470 (9)0.88328 (10)0.0149 (3)
O30.6974 (3)0.64515 (9)0.66092 (10)0.0163 (3)
O20.9950 (3)0.64264 (10)0.82568 (10)0.0201 (4)
O4−0.0238 (3)0.59254 (10)0.27330 (11)0.0238 (4)
C10.7932 (4)0.59373 (13)0.81885 (14)0.0130 (5)
C20.6044 (4)0.58808 (13)0.72874 (14)0.0148 (5)
H2A0.6052620.5307930.7047780.018*
H2B0.4152730.6020710.7407190.018*
C30.5562 (4)0.64356 (13)0.57383 (14)0.0142 (5)
C60.3074 (4)0.64485 (13)0.38965 (15)0.0141 (5)
C40.6551 (5)0.69783 (14)0.50818 (15)0.0184 (5)
H40.8035840.7337190.5254280.022*
C90.1719 (5)0.64214 (13)0.29306 (15)0.0172 (5)
C50.5326 (5)0.69830 (13)0.41744 (15)0.0173 (5)
H50.6002640.7346060.3739640.021*
C100.2683 (5)0.69943 (14)0.22004 (15)0.0188 (5)
H10A0.1965950.6798500.1592990.028*
H10B0.4679180.6995690.2242550.028*
H10C0.2022740.7556880.2296240.028*
C80.3308 (5)0.59130 (15)0.54837 (16)0.0241 (5)
H80.2611520.5558550.5922710.029*
C70.2108 (5)0.59241 (15)0.45711 (16)0.0243 (6)
H70.0608370.5569260.4404110.029*

Source of material

4-Acetylphenoxyacetic acid (0.097 g; 0.5 mmol) and 0.020 g sodium hydroxide (0.5 mmol) were dissolved in 10 mL solution of ethanol-water (v:v = 3:1) with stirring at room temperature. An amount of 0.1225 g manganese acetate tetrahydrate (0.5 mmol) was added when the colourless solution became clear. The solution immediately turned brown. Then the mixture was stirred and kept at 75 °C for 5.5 h. After cooling and filtration, colourless crystals of the title compound were obtained from the filtrate in four weeks.

Experimental details

The hydrogen atoms were positioned geometrically (C–H = 0.93–0.97 Å and O–H = 0.85 Å). Their Uiso values were set to 1.2Ueq or 1.5Ueq of the parent atoms.

Comment

Metal complexes have been widely studied because they display many potential applications in catalytic, luminescent sensor, antibacterial activity and nitroaromatic explosives detection [5], [6], [7], [8]. In our previous work, some metal complexes have been synthesized, and their structure and properties have also been investigated [9], [10], [11], [12], [13].

As shown in the Figure, the Mn(II) complex contains one Mn(II) ion (located on a center of symmetry), two 4-acetylphenoxyacetate ligands and four coordinated water molecules. The Mn(II) ion is six-coordinated with two carboxylic O atoms from two 4-acetylphenoxyacetate ligands (O1 and O1A) and four O atoms from water molecules (O5, O5A, O6 and O6A), and forms a distorted octahedral MnO6 geometry. O1, O1A, O5 and O5A are at the equatorial plane and O6 and O6A are in axial position (symmetry transformation: 2 − x, 1 − y, 2 − z). The bond distances of Mn–O are 2.1692(14) Å (Mn1–O1), 2.2169(14) Å (Mn1–O5), and 2.1825(14) Å (Mn1–O6), respectively. The dihedral angle of ring 1 (C3–C4–C5–C6–C7–C8) and ring 2 (C3A–C4A–C5A–C6A–C7A–C8A) is 0.0°, caused by the inversion symmetry.


Corresponding author: Tai Xi-Shi, College of Chemistry and Chemical Engineering, Weifang University, Weifang, Shandong261061, P. R. China, E-mail:

Award Identifier / Grant number: 21171132

Award Identifier / Grant number: ZR2014BL003

Funding source: Shandong Province Higher Educational Science and Technology Program

Award Identifier / Grant number: J14LC01

Funding source: Science Foundation of Weifang

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This study was supported by the National Natural Science Foundation of China (No. 21171132), the Natural Science Foundation of Shandong (ZR2014BL003), the project of Shandong Province Higher Educational Science and Technology Program (J14LC01) and Science Foundation of Weifang.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2020-09-04
Accepted: 2020-10-09
Published Online: 2020-10-28
Published in Print: 2021-01-26

© 2020 Yin Jie et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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