English

• 0   Introduction

  The construction of supramolecular architectures are currently of great interest owing to their intriguing structures^[1-4] and potential applications in catalysts, electrochemistry, optics, magnetism, gas sorption and so on^[5-9]. However, how to construct appropriate crystal structures is the primary issue. The carboxylate ligands are widely employed in the design of coordination frameworks for the following reasons: Firstly, because their various coordination modes and flexible molecular backbones can provide a variety of coordination polymers with appealing structures and properties^[10]. Secondly, the inherent negative charge of the carboxylate groups can compensate for the charge induced by the metal centers^[11-12]. Thirdly, hydrogen bond formation by carboxylate groups reinforces whole architectures^[13-15]. On the other hand, the N-donor ligands, such as 4, 4′-bipyridine (4, 4′-bipy) and 1, 2-bis(4-pridyl)ethane (bpe) have also been proven to be useful connectors to formulate high dimensional compounds^[16]. Recently, we have successfully synthes-ized some supramolecular compounds by using 2-(5-methyl-1, 3, 4-thiadiazol-2-ylthio) acetic acid(Hmtyaa) ligand^[17-19]. Herein, we successfully obtained two new coordination compound based on Hmtyaa ligand and N-donor ligands (bpe), namely, [Zn(mtyaa)₂(H₂O)₄]·4H₂O (1) and [Zn(bpe)(mtyaa)₂(H₂O)₂]_n (2).

  1   Experimental

  1.1   Reagents and physical measurements

  Hmtyaa ligand was synthesized as literature reported^[20]. All other chemicals were of reagent grade quality from commercial sources and were used without further purification. The IR absorption spectra of the compounds were recorded in the range of 400~4 000 cm^-1 by means of a Nicolet (Impact 410) spec-trometer with KBr pellets (5 mg of sample in 500 mg of KBr). C, H and N analyses were carried out with a Perkin Elmer 240C elemental analyser. XRD measure-ments were performed on a Philips X′pert MPD Pro X-ray diffractometer using Cu Kα radiation (λ=0.154 18 nm, 2θ=5°~50°), in which the X-ray tube was operated at 40 kV and 40 mA. The as-synthesized samples were characterized by thermogravimetric analysis (TGA) on a Perkin Elmer thermogravimetric analyser Pyris 1 TGA up to 1 023 K using a heating rate of 20 K·min^-1 under a N₂ atmosphere.

  1.2   Synthesis

  1.2.1   Synthesis of [Zn(mtyaa)₂(H₂O)₄]·4H₂O (1)

  A solution of ZnCl₂ (54 mg, 0.4 mmol) in H₂O (3 mL) was added to a solution of Hmtyaa (38 mg, 0.2 mmol) in H₂O (5 mL) which was adjusted to pH≈7.0 with dilute sodium hydroxide (1 mol·L^-1), and the mixture was stirred at room temperature for 12 h to give a colorless solution, which was then filtered. Slow evaporation of the filtrate gave white block-shaped single crystals in two weeks. Yield: 39.98 mg (68%). Anal. Calcd. for C₁₀H₂₆N₄O₁₂S₄Zn(%): C, 20.43; H, 4.46; N, 9.53. Found(%): C, 20.45; H, 4.47; N, 9.51. IR (KBr, cm^-1): 3 487(s), 3 342(s), 1 589(vs), 1 401(m), 1 388(vs), 1 248(m), 1 206(w), 1 093(w), 904(w), 781(w), 689(m), 611(m), 405(w).

  1.2.2   Synthesis of [Zn(bpe)(mtyaa)₂(H₂O)₂]_n (2)

  A solution of ZnCl₂ (27 mg, 0.2 mmol) and bpe (36 mg, 0.2 mmol) was added to a solution of Hmtyaa (38 mg, 0.2 mmol) in H₂O (7 mL) which was adjusted to pH≈7.0 with dilute sodium hydroxide (1 mol·L^-1). The final mixture was sealed in a 15 mL PTFE-lined stainless-steel acid digestion bomb and heated at 75 ℃ for 15 h. Little red crystals were obtained and filtered. The filtrate was allowed to slowly evaporate at ambient temperature over 3 days, and quantities of white triangular prism crystals were collected in 95% yield. Anal. Calcd. for C₂₂H₂₆N₆O₆S₄Zn(%): C, 39.79; H, 3.95; N, 12.65. Found(%): C, 39.81; H, 3.96; N, 12.62. IR (KBr, cm^-1): 3 427(s), 1 615(vs), 1 590(vs), 1 428(m), 1 384(vs), 1 219(w), 1 198(w), 1 074(m), 826(w), 685(w), 621(w), 545(w).

  1.3   X-ray crystallography

  X-ray crystallographic data of both compounds were collected at room temperature using epoxy-coated crystals mounted on glass fiber. All measurements were made on a Smart CCD diffractometer with graphite-monochromated Mo Kα radiation (λ=0.071 073 nm) by using φ-ω scan mode at room temperature. The struc-tures were solved by direct methods and refined with the full-matrix least squares technique using the SHELXS-97 and SHELXL-97 programs^[21-22]. Anisotropic thermal parameters were assigned to all non-hydrogen atoms. The hydrogen atoms bonding to C and N atoms were fixed geometrically at calculated distances and allowed to ride on the parent atoms, and the hydrogen atoms of water molecules were either found from the difference Fourier map or fixed stereochemically. Crystallographic data and structural refine ment parameters are summarized in Table 1, and the selected bond lengths and angles are given in Table 2 and 3.

  Table 1.  Crystallographic data and structure refinement details for compounds 1 and 2

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  Compound	1	2
  Formula	C10H26N4O12S4Zu	C22H26N6O6S4Zu
  Formula weight	587.96	664.10
  Temperature/K	293(2)	293(2)
  Crystal system	Triclinic	Monoclinic
  Space group	P1	C2/c
  a / nm	0.675 5(2)	1.93301(5)
  b / nm	0.859 2(3)	1.203 4(3)
  c / nm	1.063 3(3)	1.489 1(4)
  α/(°)	96.452(5)	90
  β/(°)	100.038(5)	125.713(4)
  γ/(°)	103.392(5)	90
  V / nm3	0.583 6(3)	2.812 7(12)
  Z	1	4
  Crystal size/mm	0.26×0.24×0.23	0.32×0.28×0.26
  Dc / (g·cm-3)	1.673	1.568
  μ/mm-1	1.471	1.219
  F(000)	304	1 368
  θ range for data collection / (°)	1.97~25.00	2.13~25.00
  Reflection collected, unique	2 915, 2 020 (Rint=0.078 3)	6 848, 2 467 (Rint=0.067 8)
  Observed reflections [I>2σ(I)]	1 794	2 051
  Parameter refined	142	179
  Goodness-of-fit on F2	1.002	1.002
  Final R indices [I>2σ(I)]	R1=0.045 2; wR2=0.125 42	R1=0.037 8; wR2=0.095 3
  (Δρ)max, (Δρ)min/(e·nm-3)	671, -657	425, -369

  Table 2.  Selected bond lengths (nm) and angles (°) in compounds 1 and 2

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  Compound 1
  O2-Zn1	0.203 8(2)	O3-Zn1	0.217 0(2)	O4-Zn1	0.206 5(2)
  O2a-Zn1-O2	180	O2-Zn1-O4a	90.63(10)	O2-Zn1-O4	89.37(10)
  O4a-Zn1-O4	180	O2-Zn1-O3	90.49(10)	O4-Zn1-O3	88.86(10)
  O2-Zn1-O3a	89.51(10)	O4-Zn1-O3a	91.14(10)	O3-Zn1-O3a	180
  Compound 2
  N3-Zn1	0.216 2(2)	O2-Zn1	0.2152 2(19)	O3-Zn1	0.211 54(18)
  O3-Zn1-O3a	180	O3-Zn1-O2	90.87(7)	O3a-Zn1-O2	89.13(7)
  O2-Zn1-O2a	180	O3-Zn1-N3	92.06(8)	O3a-Zn1-N3	87.94(8)
  O2-Zn1-N3	89.58(8)	O2a-Zn1-N3	90.42(8)	O3a-Zn1-N3a	92.06(8)
  N3-Zn1-N3a	180
  Symmetry codes: a: -x+1, -y+2, -z+2 for 1; a: -x+1/2, -y+3/2, -z+1 for 2.

  Table 3.  Hydrogen-bonding parameters in compounds 1 and 2

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  D-H…A	d(D-H) / nm	d(H…A)/nm	d(D…A) / nm	∠DHA / (°)
  Compound 1
  O6-H6A...N2	0.085	0.225	0.286 6(4)	129.2
  O6-H6B...O3a	0.085	0.241	0.283 1(4)	111.3
  O5-H5B...O1a	0.085	0.217	0.290 0(5)	143.3
  O6-H6B...O4b	0.085	0.254	0.338 8(4)	173.5
  O4-H4B...N1b	0.085	0.203	0.286 1(4)	168.5
  O4-H4A...O1c	0.085	0.195	0.271 8(4)	150.9
  O3-H3A...O5d	0.085	0.194	0.275 0(5)	158.3
  O4-H4A...Sle	0.085	0.300	0.349 4(3)	119.2
  O3-H3В...O1e	0.085	0.200	0.282 6(4)	164.1
  Compound 2
  O3-H3B...O1	0.095	0.170	0.260 3(3)	158.4
  O3-H3A...N1a	0.093	0.189	0.282 1(3)	175.7
  Symmetry codes: a: x, y, z-1; b: -x+1, -y+2, -z+1; c:-x+1, -y+2, -z+2; d: -x+1, -y+1, -z+1; e: x-1, y, z for 1; a: x, -y+1, z-1/2 for 2.

  CCDC: 653462, 1; 653467, 2.

  2   Results and discussion

  2.1   Structure description of compounds 1 and 2

  2.1.1   Crystal structure of [Zn(mtyaa)₂(H₂O)₄]·4H₂O (1)

  Each Zn(Ⅱ) ion is six coordinated and exhibits a distorted octahedral geometry. Two oxygens O2 and O2a from two ligands and two coordinated water donor O4 and O4a form the equatorial plane with an average length of 0.205 17 nm and an average O2-Zn1-O4 angle of 90.00(1)°, and the other two water molecules O3, O3a, occupy axial positions with an average length of 0.217 0(2) nm and the O3-Zn1-O3a angle of 180° (Fig. 1). As depicted in Fig. 1, mtyaa ligand acts as a monodentate ligand. Numerous hydrogen-bonding interactions occurred such as O(water)…O(carboxyl), O(water)…O(water), O(water)…N and O(water)…S, connect compound 1 into a 2D structure network (Fig. 2). The center-to-center separation for the parallel-arranged ring are 0.354 and 0.344 nm, respectively, indicating the presence of strong face-to face π-π stacking interactions in compound 1, which further stabilize the 2D crystal structure. The two dimensional planar is further connected into three dimensional network by hydrogen bonds (Fig. 3).

  图1 Structural unit of [Zn(mtyaa)₂(H₂O)₄]·4H₂O (1) with atom numberings Figure1. Structural unit of [Zn(mtyaa)₂(H₂O)₄]·4H₂O (1) with atom numberings

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  图2 Two dimensional planar structure of compound 1 formulated by hydrogen bonds and π-π stacking interactions Figure2. Two dimensional planar structure of compound 1 formulated by hydrogen bonds and π-π stacking interactions

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  图3 Three dimensional network formed through the O(water)…O(carboxyl) and O(water)…N hydrogen bonds in 1 viewed along b axis Figure3. Three dimensional network formed through the O(water)…O(carboxyl) and O(water)…N hydrogen bonds in 1 viewed along b axis

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  2.1.2   Crystal Structure of [Zn(bpe)(mtyaa)₂(H₂O)₂]_n (2)

  As illustrated in Fig. 4, in compound 2, each Zn(Ⅱ) is six coordinated and exhibits a distorted octahedral geometry. Two carboxylate oxygens O2 and O2a from two mtyaa ligands and two coordinated water molecules O3 and O3a form the equatorial plane with an average length of 0.213 38(18) nm and the average angle of O(2)-Zn1-O(3) is 90.00°. Two nitrogen molecules N3 and N3a from two bpe ligands occupy axial positions with the length of 0.216 2(2) nm and the N3-Zn1-N3a angle of 180°. The adjacent Zn(Ⅱ) ions are bridged into one dimensional chain structure by nitrogen atoms coming from mtyaa ligands (Fig. 5). Numerous hydrogen-bonding interactions such as O(water)…O(carboxyl) and O(water)…N, connect the adjacent chains into three dimensional network (Fig. 6 and 7).

  图4 Structural unit of {[Zn(bpe) (mtyaa)₂(H₂O)₂]}_n (2) with atom numberings Figure4. Structural unit of {[Zn(bpe) (mtyaa)₂(H₂O)₂]}_n (2) with atom numberings

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  图5 One dimensional chain structure of compound 2 Figure5. One dimensional chain structure of compound 2

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  图6 Intra and inter chain hydrogen bonds of compound 2 Figure6. Intra and inter chain hydrogen bonds of compound 2

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  图7 Three dimensional network formed through the O(water)…O(carboxyl) and O(water)…N hydrogen bonds in 2 viewed along b axis Figure7. Three dimensional network formed through the O(water)…O(carboxyl) and O(water)…N hydrogen bonds in 2 viewed along b axis

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  2.2   Thermal and XRD analysis

  To confirm whether the crystal structures are truly representative of the bulk materials, XRD experiments were carried out for 1 and 2. The XRD experimental and computer-simulated patterns of the corresponding compounds are shown in Fig. 8, which show that the bulk synthesized materials and the measured single crystals are the same. In order to investigate the thermal stability of the complex, their thermal behaviours were studied by TGA (Fig. 9). For compound 1, a rapid weight loss is observed from 30 to 159 ℃, which is attributed to loss of the coordinated water molecules and free water, with a weight loss of 24.28% (Calcd. 24.49%). The TGA curve of 2 shows that 2 undergoes dehydration between 78 and 135 ℃, which is attributed to loss of the lattice water molecules, with a weight loss of 5.28% (Calcd. 5.42%). The decomposition of the anhydrous residue of 1 and 2 occurs at 221 and 198 ℃, respectively.

  图8 Experimental and simulated powder X-ray diffraction patterns of compound 1 (a) and compound 2 (b) at 293 K Figure8. Experimental and simulated powder X-ray diffraction patterns of compound 1 (a) and compound 2 (b) at 293 K

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  图9 TGA curves of compounds 1 (a) and 2 (b) Figure9. TGA curves of compounds 1 (a) and 2 (b)

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  3   Conclusions

  In summary, by using N-donor ligand (bpe) and Hmtyaa ligand, we have synthesized two new coor-dination compounds [Zn(mtyaa)₂(H₂O)₄]·4H₂O (1) and [Zn(bpe)(mtyaa)₂(H₂O)₂]_n (2). Both compounds are connected into three dimensional network by hydrogen bonds between coordinated and free water molecules with carboxylate oxygen atoms.

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• 

  Figure 1  Structural unit of [Zn(mtyaa)₂(H₂O)₄]·4H₂O (1) with atom numberings

  Hydrogen atoms have been omitted for clarity; Symmetry codes: a: 1-x, 2-y, 2-z

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  Figure 2  Two dimensional planar structure of compound 1 formulated by hydrogen bonds and π-π stacking interactions

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  Figure 3  Three dimensional network formed through the O(water)…O(carboxyl) and O(water)…N hydrogen bonds in 1 viewed along b axis

  Hydrogen atoms, except for the O-H, have been omitted for clarity

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  Figure 4  Structural unit of {[Zn(bpe) (mtyaa)₂(H₂O)₂]}_n (2) with atom numberings

  Hydrogen atoms have been omitted for clarity; Symmetry codes: a: 0.5-x, 1.5-y, 1-z; b:-x, 2-y, -z; c:-0.5+x, 0.5+y, -1+z

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  Figure 5  One dimensional chain structure of compound 2

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  Figure 6  Intra and inter chain hydrogen bonds of compound 2

  Symmetry codes: a: 0.5-x, 0.5+y, 1.5-z

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  Figure 7  Three dimensional network formed through the O(water)…O(carboxyl) and O(water)…N hydrogen bonds in 2 viewed along b axis

  Hydrogen atoms, except for the O-H, have been omitted for clarity

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  Figure 8  Experimental and simulated powder X-ray diffraction patterns of compound 1 (a) and compound 2 (b) at 293 K

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  Figure 9  TGA curves of compounds 1 (a) and 2 (b)

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  Table 1.  Crystallographic data and structure refinement details for compounds 1 and 2

  Compound	1	2
  Formula	C10H26N4O12S4Zu	C22H26N6O6S4Zu
  Formula weight	587.96	664.10
  Temperature/K	293(2)	293(2)
  Crystal system	Triclinic	Monoclinic
  Space group	P1	C2/c
  a / nm	0.675 5(2)	1.93301(5)
  b / nm	0.859 2(3)	1.203 4(3)
  c / nm	1.063 3(3)	1.489 1(4)
  α/(°)	96.452(5)	90
  β/(°)	100.038(5)	125.713(4)
  γ/(°)	103.392(5)	90
  V / nm3	0.583 6(3)	2.812 7(12)
  Z	1	4
  Crystal size/mm	0.26×0.24×0.23	0.32×0.28×0.26
  Dc / (g·cm-3)	1.673	1.568
  μ/mm-1	1.471	1.219
  F(000)	304	1 368
  θ range for data collection / (°)	1.97~25.00	2.13~25.00
  Reflection collected, unique	2 915, 2 020 (Rint=0.078 3)	6 848, 2 467 (Rint=0.067 8)
  Observed reflections [I>2σ(I)]	1 794	2 051
  Parameter refined	142	179
  Goodness-of-fit on F2	1.002	1.002
  Final R indices [I>2σ(I)]	R1=0.045 2; wR2=0.125 42	R1=0.037 8; wR2=0.095 3
  (Δρ)max, (Δρ)min/(e·nm-3)	671, -657	425, -369

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  Table 2.  Selected bond lengths (nm) and angles (°) in compounds 1 and 2

  Compound 1
  O2-Zn1	0.203 8(2)	O3-Zn1	0.217 0(2)	O4-Zn1	0.206 5(2)
  O2a-Zn1-O2	180	O2-Zn1-O4a	90.63(10)	O2-Zn1-O4	89.37(10)
  O4a-Zn1-O4	180	O2-Zn1-O3	90.49(10)	O4-Zn1-O3	88.86(10)
  O2-Zn1-O3a	89.51(10)	O4-Zn1-O3a	91.14(10)	O3-Zn1-O3a	180
  Compound 2
  N3-Zn1	0.216 2(2)	O2-Zn1	0.2152 2(19)	O3-Zn1	0.211 54(18)
  O3-Zn1-O3a	180	O3-Zn1-O2	90.87(7)	O3a-Zn1-O2	89.13(7)
  O2-Zn1-O2a	180	O3-Zn1-N3	92.06(8)	O3a-Zn1-N3	87.94(8)
  O2-Zn1-N3	89.58(8)	O2a-Zn1-N3	90.42(8)	O3a-Zn1-N3a	92.06(8)
  N3-Zn1-N3a	180
  Symmetry codes: a: -x+1, -y+2, -z+2 for 1; a: -x+1/2, -y+3/2, -z+1 for 2.

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  Table 3.  Hydrogen-bonding parameters in compounds 1 and 2

  D-H…A	d(D-H) / nm	d(H…A)/nm	d(D…A) / nm	∠DHA / (°)
  Compound 1
  O6-H6A...N2	0.085	0.225	0.286 6(4)	129.2
  O6-H6B...O3a	0.085	0.241	0.283 1(4)	111.3
  O5-H5B...O1a	0.085	0.217	0.290 0(5)	143.3
  O6-H6B...O4b	0.085	0.254	0.338 8(4)	173.5
  O4-H4B...N1b	0.085	0.203	0.286 1(4)	168.5
  O4-H4A...O1c	0.085	0.195	0.271 8(4)	150.9
  O3-H3A...O5d	0.085	0.194	0.275 0(5)	158.3
  O4-H4A...Sle	0.085	0.300	0.349 4(3)	119.2
  O3-H3В...O1e	0.085	0.200	0.282 6(4)	164.1
  Compound 2
  O3-H3B...O1	0.095	0.170	0.260 3(3)	158.4
  O3-H3A...N1a	0.093	0.189	0.282 1(3)	175.7
  Symmetry codes: a: x, y, z-1; b: -x+1, -y+2, -z+1; c:-x+1, -y+2, -z+2; d: -x+1, -y+1, -z+1; e: x-1, y, z for 1; a: x, -y+1, z-1/2 for 2.

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