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metal-organic compounds
Poly[[μ2-1,2-bis(1H-imidazol-1-ylmethyl)benzene-κ2N3:N3′](μ2-terephthalato-κ2O1:O4)zinc(II)]
aDepartment of Applied Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, People's Republic of China
*Correspondence e-mail: zhangshishen@126.com
In the title coordination polymer, [Zn(C8H4O4)(C14H14N4)]n, the ZnII atom is coordinated by two N atoms from two 1,2-bis(imidazol-1-ylmethyl)benzene ligands as well as by the two O atoms from two terephthalate ligands, confering a tetrahedral coordination geometry. The bridging ligands generate a three-dimensional structure.
Related literature
For related structures, see: Fan et al. (2005, 2006
); Liu et al. (2007
, 2008a
,b
, 2009
); Yang et al. (2008
).
Experimental
Crystal data
|
Data collection: SMART (Bruker, 1998); cell SAINT (Bruker, 1998
); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008
); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008
); molecular graphics: SHELXTL (Sheldrick, 2008
); software used to prepare material for publication: SHELXTL.
Supporting information
https://doi.org/10.1107/S1600536810042406/ng5050sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810042406/ng5050Isup2.hkl
A mixture of ZnSO4 (0.032 g, 0.2 nmol), 1,2-bis(imidazole-1-ylmethyl)-benzene(0.024 g, 0.1 nmol) and Terephthalic acid (0.016 g, 0.1 nmol) in mole ratio of 1:1:1 in water(6 ml) was sealed in 15 ml Teflon-lined reactor and heated to 180°C for 24 h and then cooled to room temperature at a rate of 5°C/h. the yellow block crystal was obtianed in the yield of 20%.
H atoms were positioned geometrically and refined using a riding model, with C—H = 0.93 Å(aromatic) or 0.97 Å(aliphatic), and with Uiso(H) = 1.2Ueq(C,N).
Imidazol and its derivatives have been achieving rapidly increasing attention not only for their potential application as functional materials, but also for their intriguing variety of architectures and topologies. 1,2-bis(imidazole-1-ylmethyl)-benzene, as one kind of those ligand, has usually been used to construct a great variety of structurally interesting entities, such as one-dimensional chain, square grid, 2-fold interpenetrated, 3-fold interpenetrated network.
The π-π stacking interaction and hydrogen bond.
of the title compound (I) is illustrated in Fig. 1. Single-crystal X-ray diffraction shows that the contains one Zn crystallographically nonequivalent atom.the ZnII atom is coordinated by two N atoms from two 1,2-bis(imidazole-1-ylmethyl)-benzene ligands, as well as by the two O atoms from two terephthalic acid ligands to confer a distorted tetrahedral coordination at the metal centre. The two Zn atoms coordinated by two N atoms to form a layer. The layer three-dimensional structure is stabilized by intermolecularFor related structures, see: Fan et al. (2005, 2006); Liu et al. (2007, 2008a,b, 2009); Yang et al. (2008).
Data collection: SMART (Bruker, 1998); cell
SAINT (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008). ![]() | Fig. 1. The asymmetric unit of the title compound showing 30% probability ellipsoids. |
![]() | Fig. 2. The crystal packing of the title compound |
[Zn(C8H4O4)(C14H14N4)] | Z = 2 |
Mr = 467.79 | F(000) = 480 |
Triclinic, P1 | Dx = 1.561 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.132 (3) Å | Cell parameters from 1793 reflections |
b = 10.179 (3) Å | θ = 1.9–25.5° |
c = 11.169 (3) Å | µ = 1.27 mm−1 |
α = 99.073 (4)° | T = 291 K |
β = 102.748 (4)° | Block, yellow |
γ = 112.974 (4)° | 0.20 × 0.16 × 0.10 mm |
V = 995.5 (5) Å3 |
Bruker SMART area-detector diffractometer | 3674 independent reflections |
Radiation source: fine-focus sealed tube | 3140 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
φ and ω scans | θmax = 25.5°, θmin = 1.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→12 |
Tmin = 0.785, Tmax = 0.883 | k = −12→12 |
7505 measured reflections | l = −13→13 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.097 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0482P)2 + 0.0138P] where P = (Fo2 + 2Fc2)/3 |
3674 reflections | (Δ/σ)max < 0.001 |
298 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.23 e Å−3 |
[Zn(C8H4O4)(C14H14N4)] | γ = 112.974 (4)° |
Mr = 467.79 | V = 995.5 (5) Å3 |
Triclinic, P1 | Z = 2 |
a = 10.132 (3) Å | Mo Kα radiation |
b = 10.179 (3) Å | µ = 1.27 mm−1 |
c = 11.169 (3) Å | T = 291 K |
α = 99.073 (4)° | 0.20 × 0.16 × 0.10 mm |
β = 102.748 (4)° |
Bruker SMART area-detector diffractometer | 3674 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 3140 reflections with I > 2σ(I) |
Tmin = 0.785, Tmax = 0.883 | Rint = 0.027 |
7505 measured reflections |
R[F2 > 2σ(F2)] = 0.042 | 0 restraints |
wR(F2) = 0.097 | H-atom parameters constrained |
S = 1.05 | Δρmax = 0.60 e Å−3 |
3674 reflections | Δρmin = −0.23 e Å−3 |
298 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.72744 (4) | 0.03060 (3) | −0.12258 (3) | 0.03123 (13) | |
O1 | 0.8199 (2) | −0.0226 (2) | −0.24812 (18) | 0.0371 (5) | |
O2 | 0.9037 (2) | 0.2104 (2) | −0.2633 (2) | 0.0458 (6) | |
O3 | 0.5956 (2) | −0.1577 (2) | −0.0977 (2) | 0.0459 (6) | |
O4 | 0.8048 (3) | −0.1373 (2) | 0.0314 (3) | 0.0560 (6) | |
N1 | 0.5722 (3) | 0.0954 (3) | −0.2066 (2) | 0.0348 (6) | |
N2 | 0.8687 (3) | 0.1981 (2) | 0.0314 (2) | 0.0337 (6) | |
N6 | 1.0855 (3) | 0.3509 (3) | 0.1741 (2) | 0.0360 (6) | |
N9 | 0.4735 (3) | 0.2181 (3) | −0.3094 (2) | 0.0376 (6) | |
C1 | 0.9907 (4) | 0.1328 (4) | −0.4772 (3) | 0.0455 (8) | |
H1 | 0.9858 | 0.2230 | −0.4625 | 0.073 (12)* | |
C4 | 0.8876 (3) | 0.0814 (3) | −0.2957 (3) | 0.0314 (6) | |
C6 | 0.9462 (3) | 0.0392 (3) | −0.4010 (3) | 0.0319 (7) | |
C9 | 0.9965 (3) | 0.2102 (3) | 0.1035 (3) | 0.0360 (7) | |
H9 | 1.0222 | 0.1322 | 0.1055 | 0.045 (9)* | |
C10 | 0.6685 (4) | −0.2048 (3) | −0.0265 (3) | 0.0382 (7) | |
C11 | 0.8774 (4) | 0.3382 (3) | 0.0577 (3) | 0.0446 (8) | |
H11 | 0.8025 | 0.3636 | 0.0203 | 0.052 (10)* | |
C13 | 1.2799 (3) | 0.5047 (3) | 0.3833 (3) | 0.0356 (7) | |
C18 | 1.4214 (3) | 0.6254 (3) | 0.4431 (3) | 0.0394 (7) | |
C20 | 0.5801 (3) | −0.3584 (3) | −0.0123 (3) | 0.0382 (7) | |
C22 | 1.3428 (5) | 0.6714 (4) | 0.6276 (3) | 0.0633 (11) | |
H22 | 1.3647 | 0.7271 | 0.7097 | 0.067 (11)* | |
C23 | 1.1735 (4) | 0.4697 (3) | 0.4470 (3) | 0.0420 (8) | |
H23 | 1.0795 | 0.3895 | 0.4065 | 0.035 (8)* | |
C26 | 0.5945 (3) | 0.1929 (3) | −0.2730 (3) | 0.0389 (7) | |
H26 | 0.6833 | 0.2390 | −0.2922 | 0.030 (7)* | |
C27 | 0.4285 (3) | 0.0549 (3) | −0.2007 (3) | 0.0407 (7) | |
H27 | 0.3809 | −0.0136 | −0.1596 | 0.047 (9)* | |
C28 | 0.6533 (4) | −0.4224 (3) | 0.0621 (3) | 0.0443 (8) | |
H28 | 0.7563 | −0.3708 | 0.1043 | 0.050 (10)* | |
C31 | 0.9565 (4) | −0.0932 (3) | −0.4253 (3) | 0.0436 (8) | |
H31 | 0.9278 | −0.1572 | −0.3750 | 0.063 (11)* | |
C32 | 0.4269 (4) | −0.4382 (3) | −0.0747 (3) | 0.0442 (8) | |
H32 | 0.3775 | −0.3967 | −0.1252 | 0.058 (10)* | |
C33 | 1.2432 (3) | 0.4081 (4) | 0.2513 (3) | 0.0441 (8) | |
H33A | 1.2660 | 0.3252 | 0.2594 | 0.063 (11)* | |
H33B | 1.3073 | 0.4652 | 0.2071 | 0.042 (9)* | |
C37 | 1.0093 (4) | 0.4329 (3) | 0.1455 (3) | 0.0443 (8) | |
H37 | 1.0422 | 0.5339 | 0.1795 | 0.038 (8)* | |
C38 | 1.2048 (4) | 0.5524 (4) | 0.5688 (3) | 0.0547 (9) | |
H38 | 1.1325 | 0.5272 | 0.6106 | 0.040 (9)* | |
C39 | 1.4495 (4) | 0.7073 (4) | 0.5666 (3) | 0.0562 (10) | |
H39 | 1.5423 | 0.7885 | 0.6075 | 0.065 (11)* | |
C45 | 0.4583 (3) | 0.3249 (4) | −0.3803 (3) | 0.0490 (9) | |
H45A | 0.3600 | 0.2789 | −0.4446 | 0.045 (9)* | |
H45B | 0.4650 | 0.4104 | −0.3222 | 0.045 (9)* | |
C46 | 0.3671 (4) | 0.1301 (3) | −0.2636 (3) | 0.0431 (8) | |
H46 | 0.2710 | 0.1233 | −0.2735 | 0.052 (10)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0359 (2) | 0.0264 (2) | 0.0302 (2) | 0.01204 (16) | 0.01047 (15) | 0.00882 (14) |
O1 | 0.0418 (12) | 0.0331 (11) | 0.0389 (12) | 0.0145 (10) | 0.0196 (10) | 0.0115 (9) |
O2 | 0.0562 (14) | 0.0343 (12) | 0.0543 (14) | 0.0227 (11) | 0.0270 (12) | 0.0103 (10) |
O3 | 0.0583 (15) | 0.0309 (12) | 0.0426 (13) | 0.0103 (11) | 0.0167 (11) | 0.0174 (10) |
O4 | 0.0445 (14) | 0.0400 (14) | 0.0877 (18) | 0.0156 (11) | 0.0265 (13) | 0.0285 (13) |
N1 | 0.0354 (14) | 0.0328 (14) | 0.0356 (14) | 0.0136 (11) | 0.0101 (11) | 0.0127 (11) |
N2 | 0.0378 (14) | 0.0285 (13) | 0.0316 (13) | 0.0149 (11) | 0.0062 (11) | 0.0050 (11) |
N6 | 0.0413 (15) | 0.0303 (14) | 0.0310 (13) | 0.0149 (12) | 0.0072 (12) | 0.0021 (11) |
N9 | 0.0292 (13) | 0.0356 (14) | 0.0442 (15) | 0.0129 (11) | 0.0050 (12) | 0.0132 (12) |
C1 | 0.065 (2) | 0.0356 (18) | 0.055 (2) | 0.0290 (17) | 0.0345 (18) | 0.0205 (16) |
C4 | 0.0277 (15) | 0.0310 (16) | 0.0322 (16) | 0.0114 (13) | 0.0076 (13) | 0.0064 (13) |
C6 | 0.0295 (15) | 0.0303 (16) | 0.0355 (16) | 0.0108 (13) | 0.0131 (13) | 0.0099 (13) |
C9 | 0.0442 (18) | 0.0294 (16) | 0.0335 (16) | 0.0177 (14) | 0.0108 (14) | 0.0041 (13) |
C10 | 0.047 (2) | 0.0300 (17) | 0.0406 (18) | 0.0159 (15) | 0.0230 (16) | 0.0068 (14) |
C11 | 0.054 (2) | 0.0357 (18) | 0.0436 (19) | 0.0276 (17) | 0.0028 (16) | 0.0059 (15) |
C13 | 0.0429 (18) | 0.0308 (16) | 0.0307 (16) | 0.0170 (14) | 0.0045 (14) | 0.0095 (13) |
C18 | 0.0387 (17) | 0.0311 (16) | 0.0396 (18) | 0.0133 (14) | −0.0029 (14) | 0.0138 (14) |
C20 | 0.0467 (19) | 0.0323 (16) | 0.0418 (18) | 0.0176 (15) | 0.0227 (15) | 0.0130 (14) |
C22 | 0.090 (3) | 0.050 (2) | 0.0291 (19) | 0.023 (2) | 0.002 (2) | 0.0006 (17) |
C23 | 0.0468 (19) | 0.0297 (17) | 0.0389 (18) | 0.0094 (15) | 0.0094 (15) | 0.0065 (14) |
C26 | 0.0306 (17) | 0.0350 (17) | 0.052 (2) | 0.0131 (14) | 0.0115 (15) | 0.0189 (15) |
C27 | 0.0395 (18) | 0.0410 (18) | 0.0437 (18) | 0.0156 (15) | 0.0193 (15) | 0.0142 (15) |
C28 | 0.043 (2) | 0.0381 (18) | 0.053 (2) | 0.0153 (16) | 0.0167 (17) | 0.0197 (16) |
C31 | 0.059 (2) | 0.0366 (18) | 0.051 (2) | 0.0241 (16) | 0.0316 (17) | 0.0223 (16) |
C32 | 0.047 (2) | 0.0376 (18) | 0.053 (2) | 0.0205 (16) | 0.0159 (17) | 0.0215 (16) |
C33 | 0.0415 (19) | 0.0430 (19) | 0.0423 (19) | 0.0166 (16) | 0.0126 (16) | 0.0033 (15) |
C37 | 0.057 (2) | 0.0293 (18) | 0.0427 (18) | 0.0209 (16) | 0.0070 (17) | 0.0055 (14) |
C38 | 0.077 (3) | 0.053 (2) | 0.0397 (19) | 0.030 (2) | 0.023 (2) | 0.0154 (17) |
C39 | 0.059 (2) | 0.040 (2) | 0.040 (2) | 0.0102 (18) | −0.0127 (18) | 0.0063 (16) |
C45 | 0.0325 (18) | 0.040 (2) | 0.064 (2) | 0.0126 (15) | −0.0018 (17) | 0.0198 (18) |
C46 | 0.0337 (18) | 0.0428 (19) | 0.053 (2) | 0.0159 (15) | 0.0153 (15) | 0.0129 (16) |
Zn1—O3 | 1.967 (2) | C13—C33 | 1.515 (4) |
Zn1—O1 | 1.9680 (19) | C18—C39 | 1.399 (5) |
Zn1—N2 | 1.999 (2) | C18—C45ii | 1.497 (4) |
Zn1—N1 | 2.036 (2) | C20—C32 | 1.384 (4) |
O1—C4 | 1.283 (3) | C20—C28 | 1.393 (4) |
O2—C4 | 1.240 (3) | C22—C39 | 1.364 (5) |
O3—C10 | 1.244 (4) | C22—C38 | 1.369 (5) |
O4—C10 | 1.234 (4) | C22—H22 | 0.9271 |
N1—C26 | 1.310 (3) | C23—C38 | 1.378 (4) |
N1—C27 | 1.370 (4) | C23—H23 | 0.9299 |
N2—C9 | 1.313 (4) | C26—H26 | 0.9298 |
N2—C11 | 1.373 (4) | C27—C46 | 1.347 (4) |
N6—C9 | 1.344 (3) | C27—H27 | 0.9297 |
N6—C37 | 1.369 (4) | C28—C32iii | 1.381 (4) |
N6—C33 | 1.464 (4) | C28—H28 | 0.9299 |
N9—C26 | 1.339 (4) | C31—C1i | 1.386 (4) |
N9—C46 | 1.364 (4) | C31—H31 | 0.9294 |
N9—C45 | 1.478 (4) | C32—C28iii | 1.381 (4) |
C1—C31i | 1.386 (4) | C32—H32 | 0.9283 |
C1—C6 | 1.387 (4) | C33—H33A | 0.9696 |
C1—H1 | 0.9289 | C33—H33B | 0.9695 |
C4—C6 | 1.506 (4) | C37—H37 | 0.9299 |
C6—C31 | 1.383 (4) | C38—H38 | 0.9292 |
C9—H9 | 0.9291 | C39—H39 | 0.9280 |
C10—C20 | 1.522 (4) | C45—C18ii | 1.497 (4) |
C11—C37 | 1.340 (4) | C45—H45A | 0.9699 |
C11—H11 | 0.9294 | C45—H45B | 0.9696 |
C13—C23 | 1.383 (4) | C46—H46 | 0.9284 |
C13—C18 | 1.398 (4) | ||
O3—Zn1—O1 | 105.82 (9) | C28—C20—C10 | 120.3 (3) |
O3—Zn1—N2 | 118.54 (9) | C39—C22—C38 | 120.2 (3) |
O1—Zn1—N2 | 115.65 (9) | C39—C22—H22 | 119.6 |
O3—Zn1—N1 | 100.79 (10) | C38—C22—H22 | 120.1 |
O1—Zn1—N1 | 109.17 (9) | C38—C23—C13 | 120.9 (3) |
N2—Zn1—N1 | 105.62 (10) | C38—C23—H23 | 119.8 |
C4—O1—Zn1 | 115.41 (18) | C13—C23—H23 | 119.2 |
C10—O3—Zn1 | 111.8 (2) | N1—C26—N9 | 111.6 (3) |
C26—N1—C27 | 105.7 (2) | N1—C26—H26 | 124.3 |
C26—N1—Zn1 | 125.8 (2) | N9—C26—H26 | 124.2 |
C27—N1—Zn1 | 128.4 (2) | C46—C27—N1 | 109.2 (3) |
C9—N2—C11 | 105.6 (2) | C46—C27—H27 | 125.4 |
C9—N2—Zn1 | 125.44 (19) | N1—C27—H27 | 125.3 |
C11—N2—Zn1 | 126.0 (2) | C32iii—C28—C20 | 120.3 (3) |
C9—N6—C37 | 107.5 (3) | C32iii—C28—H28 | 119.8 |
C9—N6—C33 | 125.4 (3) | C20—C28—H28 | 120.0 |
C37—N6—C33 | 126.5 (3) | C6—C31—C1i | 121.5 (3) |
C26—N9—C46 | 106.8 (3) | C6—C31—H31 | 119.3 |
C26—N9—C45 | 127.3 (3) | C1i—C31—H31 | 119.2 |
C46—N9—C45 | 125.9 (3) | C28iii—C32—C20 | 121.0 (3) |
C31i—C1—C6 | 120.5 (3) | C28iii—C32—H32 | 119.7 |
C31i—C1—H1 | 119.6 | C20—C32—H32 | 119.3 |
C6—C1—H1 | 119.9 | N6—C33—C13 | 113.4 (3) |
O2—C4—O1 | 124.7 (3) | N6—C33—H33A | 108.9 |
O2—C4—C6 | 119.0 (2) | C13—C33—H33A | 108.9 |
O1—C4—C6 | 116.3 (2) | N6—C33—H33B | 108.8 |
C31—C6—C1 | 118.0 (3) | C13—C33—H33B | 109.0 |
C31—C6—C4 | 121.4 (3) | H33A—C33—H33B | 107.7 |
C1—C6—C4 | 120.6 (3) | C11—C37—N6 | 105.9 (3) |
N2—C9—N6 | 110.9 (3) | C11—C37—H37 | 126.8 |
N2—C9—H9 | 124.7 | N6—C37—H37 | 127.2 |
N6—C9—H9 | 124.5 | C22—C38—C23 | 119.7 (4) |
O4—C10—O3 | 124.9 (3) | C22—C38—H38 | 120.3 |
O4—C10—C20 | 118.8 (3) | C23—C38—H38 | 120.0 |
O3—C10—C20 | 116.2 (3) | C22—C39—C18 | 121.5 (3) |
C37—C11—N2 | 110.1 (3) | C22—C39—H39 | 119.3 |
C37—C11—H11 | 124.9 | C18—C39—H39 | 119.3 |
N2—C11—H11 | 125.0 | N9—C45—C18ii | 111.3 (3) |
C23—C13—C18 | 119.7 (3) | N9—C45—H45A | 109.3 |
C23—C13—C33 | 119.4 (3) | C18ii—C45—H45A | 109.5 |
C18—C13—C33 | 120.9 (3) | N9—C45—H45B | 109.4 |
C13—C18—C39 | 118.0 (3) | C18ii—C45—H45B | 109.4 |
C13—C18—C45ii | 123.6 (3) | H45A—C45—H45B | 108.0 |
C39—C18—C45ii | 118.4 (3) | C27—C46—N9 | 106.7 (3) |
C32—C20—C28 | 118.8 (3) | C27—C46—H46 | 126.5 |
C32—C20—C10 | 120.9 (3) | N9—C46—H46 | 126.8 |
Symmetry codes: (i) −x+2, −y, −z−1; (ii) −x+2, −y+1, −z; (iii) −x+1, −y−1, −z. |
Experimental details
Crystal data | |
Chemical formula | [Zn(C8H4O4)(C14H14N4)] |
Mr | 467.79 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 291 |
a, b, c (Å) | 10.132 (3), 10.179 (3), 11.169 (3) |
α, β, γ (°) | 99.073 (4), 102.748 (4), 112.974 (4) |
V (Å3) | 995.5 (5) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.27 |
Crystal size (mm) | 0.20 × 0.16 × 0.10 |
Data collection | |
Diffractometer | Bruker SMART area-detector |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.785, 0.883 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 7505, 3674, 3140 |
Rint | 0.027 |
(sin θ/λ)max (Å−1) | 0.606 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.042, 0.097, 1.05 |
No. of reflections | 3674 |
No. of parameters | 298 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.60, −0.23 |
Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
Acknowledgements
This work was supported by the Qianjiang Talents Project of the Technology Office of Zhejiang Province (grant No. 2009R10029), the National Natural Science Foundation of China (grant No. 20803067) and the Zhejiang Provincial Top Academic Discipline of Applied Chemistry and Eco-Dyeing & Finishing Engineering (grant No. ZYG2010019).
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Imidazol and its derivatives have been achieving rapidly increasing attention not only for their potential application as functional materials, but also for their intriguing variety of architectures and topologies. 1,2-bis(imidazole-1-ylmethyl)-benzene, as one kind of those ligand, has usually been used to construct a great variety of structurally interesting entities, such as one-dimensional chain, square grid, 2-fold interpenetrated, 3-fold interpenetrated network.
The asymmetric unit of the title compound (I) is illustrated in Fig. 1. Single-crystal X-ray diffraction shows that the asymmetric unit contains one Zn crystallographically nonequivalent atom.the ZnII atom is coordinated by two N atoms from two 1,2-bis(imidazole-1-ylmethyl)-benzene ligands, as well as by the two O atoms from two terephthalic acid ligands to confer a distorted tetrahedral coordination at the metal centre. The two Zn atoms coordinated by two N atoms to form a layer. The layer three-dimensional structure is stabilized by intermolecular π-π stacking interaction and hydrogen bond.