Home Crystal structure of poly[diaqua-(m3-3′,5′-dicarboxy-[1,1′-biphenyl]-3,4-dicarboxylato-K4O,O′:O″:O‴) cadmium(II)], C16H11O10Cd
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Crystal structure of poly[diaqua-(m3-3′,5′-dicarboxy-[1,1′-biphenyl]-3,4-dicarboxylato-K4O,O′:O″:O‴) cadmium(II)], C16H11O10Cd

  • Jie Luo EMAIL logo , Guang-Na Gu and Ying-Li Zheng
Published/Copyright: October 15, 2020

Abstract

C16H11O10Cd, monoclinic, C2/c (no. 15), a = 26.026(3) Å, b = 6.3807(6) Å, c = 19.738(5) Å, α = 90, β = 98.162(16), γ = 90, V = 3244.5(10) Å3, Z = 8, Rgt(F) = 0.0359, wRref(F2) = 0.0702, T = 293(2) K.

CCDC no.: 2032713

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:0.45 x 0.35 x 0.26 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:1.40 mm-1
Diffractometer, scan mode:SuperNova, ω
θmax, completeness:25.5°, >99 %
N(hkl)measured, N(hkl)unique, Rint:9282, 3010, 0.036
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 2521
N(param)refined:247
Programs:CrysAlisPRO[1], SHELX [2,3]
Table 2:

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

AtomxyzUiso*/Ueq
Cd10.71693 (2)0.28960 (4)0.41166 (2)0.02573 (11)
O10.74533 (14)0.4337 (7)0.31824 (16)0.0827 (14)
H110.7426730.3443020.2852340.124*
H120.7781990.4563980.3272420.124*
O20.75421 (12)−0.0259 (4)0.39677 (13)0.0400 (8)
H210.730647−0.1200670.3854140.060*
H220.770153−0.0703140.4355150.060*
O30.69635 (11)0.6598 (4)0.47673 (14)0.0364 (7)
O40.64513 (12)0.4898 (4)0.39848 (14)0.0416 (8)
O50.38858 (11)0.3694 (4)0.39040 (13)0.0361 (7)
H50.3702250.2669980.3945130.054*
O60.32767 (11)0.4328 (4)0.30154 (13)0.0382 (8)
O70.34180 (11)1.1026 (4)0.17462 (13)0.0351 (7)
O80.41226 (12)1.3050 (4)0.20173 (14)0.0334 (7)
H80.397 (2)1.386 (8)0.174 (3)0.077 (19)*
O90.67154 (11)0.9397 (4)0.59051 (12)0.0299 (7)
O100.70490 (10)1.1428 (4)0.51627 (12)0.0224 (6)
C10.61267 (14)0.8043 (5)0.44149 (17)0.0191 (8)
C20.56459 (15)0.7792 (6)0.40077 (17)0.0236 (9)
H2A0.5584600.6578990.3747370.028*
C30.52559 (15)0.9292 (5)0.39780 (17)0.0211 (9)
C40.53595 (15)1.1127 (6)0.43528 (18)0.0257 (9)
H40.5110991.2182630.4324150.031*
C50.58311 (15)1.1392 (6)0.47691 (18)0.0240 (9)
H5A0.5890891.2613000.5025280.029*
C60.62161 (14)0.9869 (5)0.48111 (16)0.0178 (8)
C70.47467 (14)0.8905 (6)0.35460 (17)0.0213 (8)
C80.44744 (15)0.7072 (6)0.36300 (17)0.0233 (9)
H8A0.4614450.6092210.3953260.028*
C90.39956 (15)0.6676 (5)0.32390 (17)0.0215 (9)
C100.37941 (15)0.8097 (5)0.27365 (17)0.0237 (9)
H10A0.3478390.7825620.2466500.028*
C110.40640 (15)0.9915 (5)0.26384 (17)0.0208 (8)
C120.45358 (15)1.0346 (6)0.30515 (17)0.0219 (9)
H12A0.4708811.1596070.2996060.026*
C130.65441 (15)0.6435 (5)0.43950 (17)0.0212 (9)
C140.36838 (16)0.4795 (6)0.33680 (18)0.0253 (9)
C150.38340 (16)1.1384 (6)0.20916 (18)0.0247 (9)
C160.67032 (15)1.0219 (5)0.53241 (17)0.0198 (9)

Source of material

A mixture of Cd(NO3)2⋅2H2O (0.1 mmol, 0.0272 g), and 3,3′,4,5′-biphenyl tetracarboxylic acid (H4btc) (0.1 mmol, 0.0330 g), was dissolved in 10 mL H2O. Then the solution was heated in a 25 mL Teflon-lined autoclave under autogenous pressure at 443 K for 4 days. After cooling to room temperature, crystals were collected.

Experimental details

Coordinates of hydrogen atoms were positioned based on the molecular restrictions. Their Uiso values were set to 1.2 Ueq of the parent atoms.

Comment

In the last two decades, a large number of metal-organic frameworks (MOFs) have been reported. Organic aromatic multicarboxylates like the biphenyl-tetracates can yield predetermined networks and have been widely utilized to construct MOFs []. On the other hand, 3,3′,4,5′-biphenyl tetracarboxylic acid serves as bridging ligand [9], [10].

In the title complex, there are one Cd(II), two water molecules and one H2btc ligand in the asymmetric unit. The cadmium atom is six-coordinated by two water ligands, and four oxygen atoms from four H2btc ligands. The Cd–O bond lengths are all in the expected ranges.


Corresponding author: Jie Luo, School of Chemical Engineering and Pharmaceutics, Henan University of Science and Technology, Luoyang471023, PR China, E-mail:

Funding source: Key Scientific Research Project for Universities of Henan Province

Award Identifier / Grant number: 20A430012

Funding source: PhD research startup foundation of Henan University of Science and Technology

Award Identifier / Grant number: 13480070

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

  2. Funding information: The authors thank the Key Scientific Research Project for Universities of Henan Province (No. 20A430012) and PhD research startup foundation of Henan University of Science and Technology (No. 13480070) for financial support.

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

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Published Online: 2020-10-15
Published in Print: 2021-01-26

© 2020 Jie Luo 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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