English

• 1. INTRODUCTION

  The field of metal-organic frameworks (MOFs) or porous coordination polymers (PCPs) is very topical over the past decades. Introducing metal ions into organic ligands offers an opportunity to provide functional materials with applicationsto fields as diverse as optical materials,catalysis,gas adsorption,and magnetism^[25]. Besides their appli-cations,MOFs can also have attractive architectures and topological networks. Interpenetrating frame-works,in which two or more independent networks entangled each other in a topological sense,are one of the fascinating structures of MOFs and have attracted considerable attention^[7-10]. In the synthesis of MOFs,the key is the rational selection of metal centers and organic ligands. Among various organic ligands,aromatic polycarboxyl compounds have been proven to be excellent ones for their diverse coordination modes^[28]. On the other hand,1,2,4-triazole and its derivatives,specifically,are efficient ligands by the fact that they unite the coordination geometry of both pyrazolesand imidazoles,thus promising a rich and versatile coordination che-mistry^[29]. As a multidentate benzene-based double triazole ligand,1,3-di-(1,2,4-triazole-4-yl)benzene(dtb) can adopt versatile coordination modes,resulting in diverse MOFs with interesting structures and properties. A series of Co(II),Zn(II),Cd(II),Cu(II),and Cu(I)coordination polymers based on dtb have been reported^[30]. As the con-tinuing work of functional MOFs incorporating dtb,Zn(II) MOFs containing mixed dtb-carboxylate ligands have been favored by our group. In this paper,we report the synthesis and structure of a 3-fold interpenetrating Zn(II) coordination polymer,namely,{[Zn1.5(1,3,5-btc^3-)(dtb)(H₂O)](H₂O)₂}_n (1,1,3,5-H₃btc = 1,3,5-benzenetricarboxylic acid). Solid state luminescence property of complex 1 also hasbeen determined.

  2. EXPERIMENTAL

  All chemicals and solvents were purchased com-mercially and used without further purification. The dtb ligand was prepared by the literature method [100]. Elemental analyses (C,H,N) were performed with a Flash 1112 elemental analyzer. Infrared spectrafor solid samples were recorded on a Nicolet Avatar-360 FTIR spectrometer in the 400 ～ 4000 cm^-1 region. Thermogravimetric analyses (TGA) were carried out on a Perkin-Elmer TAG-7 instrument in N₂ atmosphere with a heating rate of 10 ℃/min. Powder X-ray diffraction (PXRD) data were collected on a Bruker AXS D8-Advanced X-ray powder diffractometer with Cu-Kα radiation (λ = 1.5460 Å). The luminescent properties for the solid samples were measuredon a Hitachi F-4500 fluorescent spectrometer at room temperature.

  2.1. Synthesis of {[Zn1.5(1,3,5-btc^3-)(dtb)(H₂O)](H₂O)₂}_n (1)

  A mixture of dtb (21.2 mg,0.1 mmol),1,3,5-H₃btc (21 mg,0.1 mmol),Zn(CH₃COO)₂·2H₂O (42 mg,0.2 mmol),and water (10 mL) was sealed in a 25 mL Teflon-lined stainless-steel vessel. The mixture was heated at 160 ℃ for 3 days and then slowly cooled down to room temperatureat a rate of 3 ℃/h. Colorlessblock crystals of 1 were obtained in 43% yield based on Zn(II). Anal. calcd. for C25.33H22.67N8O12Zn2 (761.92) : C,39.93; H,3.00; N,14.71%. Found: C,39.78; H,3.07; N,14.63%. IR (KBr,cm^-1): 3402(m),3335(m),3102(w),1607(s),1542(s),1346(s),1290(m),1063(m),794(m),728(s),676(m).

  2.2. X-ray structure determination

  Single-crystal X-ray data for complex 1 were collected on a Bruker SMART APEX II CCD diffractometer with a graphite-monochromated MoKα radiation (λ = 0.71073 Å) at room tem-perature. The crystal structure was solved by direct methods using the SHELXS-97 program [001] and refined by full-matrix least-squares methods with the SHELXL-97 program [001]. All non-hydrogen atoms were refined anisotropically,and the hydrogen atoms were added to their calculated positions and refined using a riding model. Crystal data for 1: monoclinic,space group C2/c,a = 33.811(12) ,b = 8.406(2) ,c = 17.296(4) Å,β = 120.593(2) °,V = 4232(2) ų,Z = 4,Mr = 1142.88,D_c= 1.794 Mg/m3,μ = 1.783 mm^-1,F(000) = 2320,the final R = 0.0338 and wR = 0.0827 for 3043 observed reflections with I > 2σ(I) and R= 0.0458 and wR = 0.0865 for all data. (Δρ)_max = 0.536 and (Δρ)_min = -0.483 e/ų. The goodness-of-fit indicator (S) is 1.066. The selected bond lengths and bond angles are listedin Table 1.

  Table 1

  

  Table 1.  Selected BondLengths (Å)and Bond Angles(°)

  DownLoad: CSV

  Bond	Dist.	Bond	Dist.	Bond	Dist.
  Zn(1) -O(6) #1	1.976(2)	Zn(1) -N(2) #3	2.044(2)	Zn(2) -N(6)	2.018(2)
  Zn(1) -O(6) #2	1.976(2)	Zn(2) -O(4) #4	1.943(2)	Zn(2) -O(7)	2.037(2)
  Zn(1) -N(2)	2.044(2)	Zn(2) -O(1)	1.952(2)
  Angle	(°)	Angle	(°)	Angle	(°)
  O(6) #1-Zn(1) -O(6) #2	100.29(14)	O(6) #2-Zn(1) -N(2) #3	135.86(9)	O(1) -Zn(2) -N(6)	100.15(9)
  O(6) #1-Zn(1) -N(2)	135.86(9)	N(2) -Zn(1) -N(2) #3	103.75(14)	O(4) #4-Zn(2) -O(7)	94.57(9)
  O(6) #2-Zn(1) -N(2)	94.22(10)	O(4) #4-Zn(2) -O(1)	133.49(10)	O(1) -Zn(2) -O(7)	94.39(10)
  O(6) #1-Zn(1) -N(2) #3	94.22(10)	O(4) #4-Zn(2) -N(6)	121.54(10)	N(6) -Zn(2) -O(7)	103.88(9)
  Symmetrycodes: #1: x-1/2,y-3/2,z-1; #2: -x+1/2,y-3/2,-z+3/2; #3: -x,y,-z+1/2; #4: x,-y+2,z-1/2

  3. RESULTS AND DISCUSSION

  3.1. Crystal structure descriptionof {[Zn1.5(1,3,5-btc^3-)(dtb)(H₂O)](H₂O)₂}_n (1)

  Complex 1 features a 3D 3-fold interpenetrating architecture. X-ray crystallography analysis reveals that compound1 crystallizes in the monoclinic space group C2/c. The asymmetric unit contains one and a half Zn(II) ions,one dtb ligand,one 1,3,5-btc^3-anion,one coordinated water molecule and two free water molecules. As shown in Fig. 1,both Zn(1) and Zn(2) ions assume tetrahedral geometries (τ4 = 0.63 and 0.74,respectively)[100],in which Zn(1) iscoordinated by two oxygen atoms from two different 1,3,5-btc^3-anions and two nitrogen atoms from two dtb ligands,while Zn(2) is surrounded by two oxygen atoms from two 1,3,5-btc^3-ligands,one dtb nitrogen atom and one water oxygen atom. The Zn-O bond lengths fall in the range of 1.943(2) to 2.037(2) Å,and the Zn-N bond distances are 2.044(2) and 2.018(2) Å,respectively.

  Figure 1

  

  Figure 1.  Coordination environmentof Zn₂₊ ion in 1. Symmetry transformation used to generate the equivalent atoms: (#1) -0.5+x,0.5-y,-0.5+z; (#2) 0.5-x,-1.5+y,1.5-z; (#3) -x,y,0.5-z

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  Each 1,3,5-btc^3-ligand adopts a μ₃-η₁:η⁰:η₁:η⁰:η₁:η⁰ bridging mode to link one Zn(1) atom and two Zn(2) atoms to yield a corrugated 32-membered ring. The rings are edge-sharing to each other to generate a 1D ladder chain along the c axis (Fig. 2a). Meanwhile,each dtb ligand adopts a μ₂-bridging mode to connect the 1D Zn-1,3,5-btc^3-chains through Zn-N coordination interactions to give a porous 3D framework with intersecting channels along the ^{[31, 32]} and ^{[33, 34]} directions (Fig. 2b and Fig. 2c). Within the single network,the channels are large enough to be filled by two other identical 3D frameworks,generating a 3-fold inter-penetrating architecture (Fig. 2d). In addition,there are O-H···O and O-H···N hydrogen bonds between lattice water molecules and the framework (Table 2) ,by which the structure is furtherstabilized. From the topology view,the dtb can be defined as linkage,the Zn(2) and 1,3,5-btc^3-anion as 3-connected nodes,and Zn(1) as a 4-connected node. Thus the structure of 1 can be simplified as a (3,4) -connected net with the point symbol of (6·8²) 4(6²·8²·10²) (Fig. 3) .

  Table 2

  

  Table 2.  HydrogenBonds for Complex 1 (Å and °)

  DownLoad: CSV

  D-H···A	d(D-H)	d(H···A)	d(D···A)	∠(DHA)
  O(7) -H(1W)···N(5) #5	0.82	2.00	2.806(3)	166.3
  O(7) -H(2W)···O(8) #6	0.85	2.26	2.767(3)	118.2
  O(7) -H(2W)···O(4) #4	0.85	2.50	2.924(3)	112.0
  O(8) -H(3W)···O(4) #2	0.81	2.47	3.110(4)	136.5
  O(8) -H(4W)···O(3) #7	0.83	2.00	2.762(4)	152.6
  O(9) -H(6W)···O(8) #8	0.83	2.42	2.841(4)	112.0
  O(9) -H(5W)···O(5) #7	0.83	2.01	2.762(4)	151.0
  Symmetry codes: #5: -x+1/2,-y+3/2,-z+2; #6: -x+1/2,-y+1/2,-z+1; #7: x,y-1,z-1; #8: -x+1/2,y+1/2,-z+1/2

  Figure 2

  

  Figure 2.  (a) 1Dchain structure connected by 1,3,5-btc^3-anion and Zn(II) ions. (b) View of the 3Dstructure of 1 with channels along the ^[yes] direction. (c) View of the 3D structure of 1with channels along the ^[yes]direction. (d) View of the 3-fold interpenetrating architecture

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  Figure 3

  

  Figure 3.  英文标题

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  3.2. Powder XRD and thermal stability of 1

  Powder X-ray diffraction (PXRD) experiment at room temperature was carried out to investigate the purity of compound 1 (Fig. 4a). The main peaks observed match well with the simulated ones,indicating the phase purity. In addition,the thermogravimetric analysis (TGA) of compound 1 was also performed under N₂ atmosphere with a heating rate of 10 ℃/min in the temperaturerange of 20～900 ℃ (Fig. 4b). The first weight loss of 9.61 % in the temperaturerange of 80～157 ℃ corresponds to the release of free and coordinated water molecules (calcd:9.45%). And the framework can keep stability up to 342 ℃. Then abrupt weight losses begin showing the framework begins to collapse.

  Figure 4

  

  Figure 4.  (a) TGA curve for 1. (b) XRD patterns of 1 simulated from X-ray single-crystal diffraction data and experimental data

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  3.3. Luminescent property of 1

  The luminescent properties of compound 1 and dtb in the solid state were measuredat room temperature (Fig. 5) . The emission peak of the free dtb ligand is observed at about 380 nm upon excitation at 318 nm,which can be attributed to the π→π^* transitions. Itis well known that the emission of the aromatic carboxylic acids is often assigned to n→π^* transitions,which is very weak compared to the π→π^* transitions^{[31, 32]}. So,the 1,3,5-btc^3-ligand almost has no contribution to the fluorescent emis-sionof compound 1. The maximum emissionpeaks of 1 are located at 424 nm (λ_ex = 330 nm). Similar peak shape between compound 1 and dtb ligand indicates that the emission of 1 mainly originates from the intraligand π→π^* transitions. And the red-shift in 1 may be attributed to the coordination of dtb to the Zn(II) atoms,which effectively increases the conjugate degree of the ligand^{[33, 34]}.

  Figure 5

  

  Figure 5.  Solid-state emissionspectra of 1 and dtb

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  4. CONCLUSION

  In summary,we have successfully synthesized and characterized a3-fold interpenetrating 3D Zn(II) coordination polymer based on 1,3,5-H₃btc and dtb ligands. Compound 1 exhibits a (3,4) -connected net with intersecting channels. Both 1,3,5-btc^3-and dtb were crucial in determining the final 3D framework. Compound 1 has high thermal stability and its luminescent property in solid state is also discussed. The present study indicates that compound 1 is a potential candidate as luminescent materials.

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• 

  Figure 1  Coordination environmentof Zn₂₊ ion in 1. Symmetry transformation used to generate the equivalent atoms: (#1) -0.5+x,0.5-y,-0.5+z; (#2) 0.5-x,-1.5+y,1.5-z; (#3) -x,y,0.5-z

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  Figure 2  (a) 1Dchain structure connected by 1,3,5-btc^3-anion and Zn(II) ions. (b) View of the 3Dstructure of 1 with channels along the ^[yes] direction. (c) View of the 3D structure of 1with channels along the ^[yes]direction. (d) View of the 3-fold interpenetrating architecture

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  Figure 3  英文标题

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  Figure 4  (a) TGA curve for 1. (b) XRD patterns of 1 simulated from X-ray single-crystal diffraction data and experimental data

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  Figure 5  Solid-state emissionspectra of 1 and dtb

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  Table 1.  Selected BondLengths (Å)and Bond Angles(°)

  Bond	Dist.	Bond	Dist.	Bond	Dist.
  Zn(1) -O(6) #1	1.976(2)	Zn(1) -N(2) #3	2.044(2)	Zn(2) -N(6)	2.018(2)
  Zn(1) -O(6) #2	1.976(2)	Zn(2) -O(4) #4	1.943(2)	Zn(2) -O(7)	2.037(2)
  Zn(1) -N(2)	2.044(2)	Zn(2) -O(1)	1.952(2)
  Angle	(°)	Angle	(°)	Angle	(°)
  O(6) #1-Zn(1) -O(6) #2	100.29(14)	O(6) #2-Zn(1) -N(2) #3	135.86(9)	O(1) -Zn(2) -N(6)	100.15(9)
  O(6) #1-Zn(1) -N(2)	135.86(9)	N(2) -Zn(1) -N(2) #3	103.75(14)	O(4) #4-Zn(2) -O(7)	94.57(9)
  O(6) #2-Zn(1) -N(2)	94.22(10)	O(4) #4-Zn(2) -O(1)	133.49(10)	O(1) -Zn(2) -O(7)	94.39(10)
  O(6) #1-Zn(1) -N(2) #3	94.22(10)	O(4) #4-Zn(2) -N(6)	121.54(10)	N(6) -Zn(2) -O(7)	103.88(9)
  Symmetrycodes: #1: x-1/2,y-3/2,z-1; #2: -x+1/2,y-3/2,-z+3/2; #3: -x,y,-z+1/2; #4: x,-y+2,z-1/2

  下载: 导出CSV

  Table 2.  HydrogenBonds for Complex 1 (Å and °)

  D-H···A	d(D-H)	d(H···A)	d(D···A)	∠(DHA)
  O(7) -H(1W)···N(5) #5	0.82	2.00	2.806(3)	166.3
  O(7) -H(2W)···O(8) #6	0.85	2.26	2.767(3)	118.2
  O(7) -H(2W)···O(4) #4	0.85	2.50	2.924(3)	112.0
  O(8) -H(3W)···O(4) #2	0.81	2.47	3.110(4)	136.5
  O(8) -H(4W)···O(3) #7	0.83	2.00	2.762(4)	152.6
  O(9) -H(6W)···O(8) #8	0.83	2.42	2.841(4)	112.0
  O(9) -H(5W)···O(5) #7	0.83	2.01	2.762(4)	151.0
  Symmetry codes: #5: -x+1/2,-y+3/2,-z+2; #6: -x+1/2,-y+1/2,-z+1; #7: x,y-1,z-1; #8: -x+1/2,y+1/2,-z+1/2

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