metal-organic compounds
(2,2′-Bipyridine-κ2N,N′)bis(4-methylbenzoato-κ2O,O′)zinc(II)
aDepartment of Chemistry, Mudanjiang Normal College, Mudanjiang 157012, People's Republic of China
*Correspondence e-mail: shaoyq60@yahoo.cn
In the title compound, [Zn(C8H7O2)2(C10H8N2)], the ZnII atom is coordinated by four O atoms from two chelating 4-methylbenzoate ligands and two N atoms from a 2,2′-bipyridine ligand, displaying a disordered octahedral geometry. C—H⋯O hydrogen bonds connect the complex molecules into a three-dimensional supramolecular structure.
Related literature
For related literature, see: Choi & Jeon (2003); Guilera & Steed (1999); Tao et al. (2000).
Experimental
Crystal data
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Refinement
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Data collection: APEX2 (Bruker, 2007); cell SAINT (Bruker, 2007); 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
10.1107/S1600536808009483/hy2125sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536808009483/hy2125Isup2.hkl
The title compound was prepared by the addition of a stoichiometric amount of cadmium chloride (0.228 g, 1 mmol) and 2,2'-bipyridine (0.156 g, 1 mmol) to a hot aqueous solution (25 ml) of 4-methylbenzoic acid (2.72 g, 20 mmol). The pH value was then adjusted to 7.0 to 8.0 with NaOH (1 mmol). The resulting solution was filtered, and colorless single crystals were obtained at room temperature over several days.
H atoms were positioned geometrically and refined as riding atoms, with C—H = 0.93 Å and Uiso(H) = 1.2Ueq(C) for aromatic groups and C—H = 0.96 Å and Uiso(H) = 1.5Ueq(C) for methyl groups.
Data collection: APEX2 (Bruker, 2007); cell
SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); 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 molecular structure of the title compound. Displacement ellipsoids are drawn at the 30% probability level. |
[Zn(C8H7O2)2(C10H8N2)] | Z = 2 |
Mr = 491.83 | F(000) = 508 |
Triclinic, P1 | Dx = 1.437 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.6172 (3) Å | Cell parameters from 3500 reflections |
b = 9.8211 (4) Å | θ = 1.3–28.0° |
c = 15.7595 (6) Å | µ = 1.12 mm−1 |
α = 79.130 (2)° | T = 296 K |
β = 83.977 (2)° | Block, colorless |
γ = 79.958 (2)° | 0.26 × 0.23 × 0.21 mm |
V = 1136.90 (8) Å3 |
Bruker SMART APEXII CCD area-detector diffractometer | 4047 independent reflections |
Radiation source: fine-focus sealed tube | 3281 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ϕ and ω scans | θmax = 25.2°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | h = −9→9 |
Tmin = 0.760, Tmax = 0.800 | k = −11→11 |
10295 measured reflections | l = −18→18 |
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)] = 0.035 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.087 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0378P)2 + 0.345P] where P = (Fo2 + 2Fc2)/3 |
4047 reflections | (Δ/σ)max = 0.001 |
300 parameters | Δρmax = 0.22 e Å−3 |
0 restraints | Δρmin = −0.29 e Å−3 |
[Zn(C8H7O2)2(C10H8N2)] | γ = 79.958 (2)° |
Mr = 491.83 | V = 1136.90 (8) Å3 |
Triclinic, P1 | Z = 2 |
a = 7.6172 (3) Å | Mo Kα radiation |
b = 9.8211 (4) Å | µ = 1.12 mm−1 |
c = 15.7595 (6) Å | T = 296 K |
α = 79.130 (2)° | 0.26 × 0.23 × 0.21 mm |
β = 83.977 (2)° |
Bruker SMART APEXII CCD area-detector diffractometer | 4047 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | 3281 reflections with I > 2σ(I) |
Tmin = 0.760, Tmax = 0.800 | Rint = 0.030 |
10295 measured reflections |
R[F2 > 2σ(F2)] = 0.035 | 0 restraints |
wR(F2) = 0.087 | H-atom parameters constrained |
S = 1.02 | Δρmax = 0.22 e Å−3 |
4047 reflections | Δρmin = −0.29 e Å−3 |
300 parameters |
x | y | z | Uiso*/Ueq | ||
C1 | −0.0510 (3) | 0.7966 (3) | 0.21798 (15) | 0.0470 (6) | |
C2 | −0.2171 (3) | 0.8766 (2) | 0.25555 (15) | 0.0411 (6) | |
C3 | −0.3837 (3) | 0.8465 (3) | 0.24538 (16) | 0.0453 (6) | |
H3 | −0.3925 | 0.7784 | 0.2130 | 0.054* | |
C4 | −0.5367 (3) | 0.9160 (3) | 0.28257 (17) | 0.0487 (6) | |
H4 | −0.6476 | 0.8966 | 0.2731 | 0.058* | |
C5 | −0.5282 (4) | 1.0141 (3) | 0.33374 (17) | 0.0497 (6) | |
C6 | −0.3604 (4) | 1.0445 (3) | 0.34364 (17) | 0.0531 (7) | |
H6 | −0.3512 | 1.1105 | 0.3775 | 0.064* | |
C7 | −0.2073 (4) | 0.9783 (3) | 0.30400 (16) | 0.0486 (6) | |
H7 | −0.0970 | 1.0023 | 0.3099 | 0.058* | |
C8 | −0.6941 (4) | 1.0840 (3) | 0.3795 (2) | 0.0725 (9) | |
H8A | −0.7971 | 1.0515 | 0.3650 | 0.109* | |
H8B | −0.7059 | 1.1839 | 0.3614 | 0.109* | |
H8C | −0.6848 | 1.0610 | 0.4409 | 0.109* | |
C9 | 0.3993 (3) | 0.4970 (3) | 0.29191 (16) | 0.0446 (6) | |
C10 | 0.5328 (3) | 0.4398 (2) | 0.35701 (15) | 0.0404 (6) | |
C11 | 0.4819 (4) | 0.3697 (3) | 0.43803 (16) | 0.0455 (6) | |
H11 | 0.3631 | 0.3584 | 0.4522 | 0.055* | |
C12 | 0.6075 (4) | 0.3164 (3) | 0.49798 (16) | 0.0517 (7) | |
H12 | 0.5715 | 0.2695 | 0.5522 | 0.062* | |
C13 | 0.7847 (4) | 0.3311 (3) | 0.47934 (17) | 0.0513 (7) | |
C14 | 0.8342 (4) | 0.4020 (3) | 0.39820 (18) | 0.0566 (7) | |
H14 | 0.9531 | 0.4132 | 0.3842 | 0.068* | |
C15 | 0.7102 (3) | 0.4562 (3) | 0.33780 (16) | 0.0505 (7) | |
H15 | 0.7461 | 0.5042 | 0.2838 | 0.061* | |
C16 | 0.9214 (5) | 0.2747 (4) | 0.5456 (2) | 0.0805 (10) | |
H16A | 0.8629 | 0.2348 | 0.5992 | 0.121* | |
H16B | 0.9785 | 0.3498 | 0.5550 | 0.121* | |
H16C | 1.0096 | 0.2038 | 0.5247 | 0.121* | |
C17 | 0.3103 (4) | 0.8005 (4) | 0.0171 (2) | 0.0748 (9) | |
H17 | 0.3061 | 0.8620 | 0.0558 | 0.090* | |
C18 | 0.3617 (5) | 0.8439 (5) | −0.0679 (3) | 0.1067 (16) | |
H18 | 0.3889 | 0.9339 | −0.0870 | 0.128* | |
C19 | 0.3723 (5) | 0.7545 (6) | −0.1234 (3) | 0.118 (2) | |
H19 | 0.4101 | 0.7814 | −0.1813 | 0.142* | |
C20 | 0.3270 (4) | 0.6220 (5) | −0.0949 (2) | 0.0895 (13) | |
H20 | 0.3328 | 0.5596 | −0.1331 | 0.107* | |
C21 | 0.2722 (3) | 0.5840 (3) | −0.00735 (16) | 0.0585 (8) | |
C22 | 0.2212 (3) | 0.4456 (3) | 0.03117 (18) | 0.0554 (7) | |
C23 | 0.2133 (5) | 0.3418 (5) | −0.0157 (2) | 0.0829 (11) | |
H23 | 0.2405 | 0.3565 | −0.0753 | 0.099* | |
C24 | 0.1654 (5) | 0.2173 (5) | 0.0259 (3) | 0.0984 (15) | |
H24 | 0.1584 | 0.1474 | −0.0054 | 0.118* | |
C25 | 0.1274 (4) | 0.1953 (4) | 0.1141 (3) | 0.0843 (11) | |
H25 | 0.0972 | 0.1102 | 0.1435 | 0.101* | |
C26 | 0.1355 (4) | 0.3035 (3) | 0.1576 (2) | 0.0640 (8) | |
H26 | 0.1088 | 0.2901 | 0.2173 | 0.077* | |
N1 | 0.2659 (3) | 0.6739 (2) | 0.04704 (14) | 0.0531 (6) | |
N2 | 0.1801 (3) | 0.4265 (2) | 0.11749 (13) | 0.0491 (5) | |
O1 | 0.0937 (3) | 0.8418 (2) | 0.21029 (14) | 0.0713 (6) | |
O2 | −0.0627 (2) | 0.68095 (19) | 0.19582 (11) | 0.0527 (5) | |
O3 | 0.4440 (2) | 0.57256 (18) | 0.22078 (11) | 0.0525 (5) | |
O4 | 0.2425 (2) | 0.4705 (2) | 0.30517 (12) | 0.0621 (5) | |
Zn1 | 0.19260 (4) | 0.59907 (3) | 0.176739 (18) | 0.04603 (12) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0471 (16) | 0.0555 (18) | 0.0358 (13) | −0.0043 (13) | −0.0065 (11) | −0.0032 (12) |
C2 | 0.0455 (15) | 0.0373 (14) | 0.0384 (13) | −0.0039 (11) | −0.0066 (11) | −0.0020 (11) |
C3 | 0.0517 (16) | 0.0425 (15) | 0.0434 (14) | −0.0104 (12) | −0.0069 (12) | −0.0071 (12) |
C4 | 0.0411 (15) | 0.0476 (16) | 0.0574 (16) | −0.0115 (12) | −0.0029 (12) | −0.0055 (13) |
C5 | 0.0540 (17) | 0.0377 (15) | 0.0523 (15) | −0.0027 (12) | 0.0000 (13) | −0.0018 (12) |
C6 | 0.0627 (18) | 0.0482 (16) | 0.0517 (16) | −0.0059 (14) | −0.0093 (13) | −0.0170 (13) |
C7 | 0.0457 (15) | 0.0478 (16) | 0.0545 (16) | −0.0062 (12) | −0.0113 (12) | −0.0117 (13) |
C8 | 0.063 (2) | 0.064 (2) | 0.088 (2) | −0.0048 (16) | 0.0114 (17) | −0.0212 (18) |
C9 | 0.0499 (16) | 0.0399 (15) | 0.0460 (15) | −0.0036 (12) | −0.0021 (12) | −0.0166 (12) |
C10 | 0.0483 (15) | 0.0362 (14) | 0.0381 (13) | −0.0069 (11) | −0.0014 (11) | −0.0104 (11) |
C11 | 0.0501 (15) | 0.0447 (15) | 0.0435 (14) | −0.0115 (12) | 0.0036 (12) | −0.0126 (12) |
C12 | 0.0713 (19) | 0.0448 (16) | 0.0380 (14) | −0.0110 (14) | 0.0028 (13) | −0.0072 (12) |
C13 | 0.0602 (18) | 0.0475 (16) | 0.0468 (15) | −0.0029 (13) | −0.0108 (13) | −0.0108 (13) |
C14 | 0.0454 (16) | 0.0673 (19) | 0.0563 (17) | −0.0121 (14) | −0.0045 (13) | −0.0052 (15) |
C15 | 0.0521 (17) | 0.0554 (17) | 0.0419 (14) | −0.0128 (13) | −0.0012 (12) | −0.0005 (12) |
C16 | 0.083 (2) | 0.091 (3) | 0.065 (2) | −0.002 (2) | −0.0273 (18) | −0.0045 (18) |
C17 | 0.0556 (19) | 0.076 (2) | 0.075 (2) | −0.0037 (16) | 0.0001 (16) | 0.0213 (18) |
C18 | 0.065 (2) | 0.118 (4) | 0.095 (3) | 0.006 (2) | 0.015 (2) | 0.054 (3) |
C19 | 0.071 (3) | 0.170 (5) | 0.060 (2) | 0.035 (3) | 0.019 (2) | 0.051 (3) |
C20 | 0.065 (2) | 0.137 (4) | 0.0404 (17) | 0.038 (2) | 0.0007 (15) | −0.005 (2) |
C21 | 0.0404 (15) | 0.085 (2) | 0.0358 (14) | 0.0209 (15) | −0.0045 (11) | −0.0023 (15) |
C22 | 0.0424 (15) | 0.071 (2) | 0.0486 (16) | 0.0188 (14) | −0.0149 (12) | −0.0199 (15) |
C23 | 0.076 (2) | 0.099 (3) | 0.077 (2) | 0.033 (2) | −0.0329 (19) | −0.052 (2) |
C24 | 0.082 (3) | 0.091 (3) | 0.139 (4) | 0.026 (2) | −0.050 (3) | −0.076 (3) |
C25 | 0.066 (2) | 0.060 (2) | 0.134 (4) | −0.0004 (17) | −0.028 (2) | −0.033 (2) |
C26 | 0.0607 (19) | 0.0565 (19) | 0.077 (2) | −0.0072 (15) | −0.0087 (15) | −0.0156 (17) |
N1 | 0.0446 (13) | 0.0597 (15) | 0.0449 (13) | 0.0013 (11) | 0.0001 (10) | 0.0051 (12) |
N2 | 0.0439 (13) | 0.0557 (14) | 0.0469 (13) | −0.0007 (10) | −0.0046 (10) | −0.0127 (11) |
O1 | 0.0465 (12) | 0.0895 (16) | 0.0860 (15) | −0.0154 (11) | −0.0004 (10) | −0.0336 (13) |
O2 | 0.0564 (12) | 0.0468 (11) | 0.0540 (11) | −0.0047 (9) | 0.0036 (9) | −0.0144 (9) |
O3 | 0.0564 (12) | 0.0522 (11) | 0.0483 (10) | −0.0132 (9) | −0.0096 (9) | −0.0004 (9) |
O4 | 0.0450 (11) | 0.0880 (15) | 0.0530 (11) | −0.0139 (10) | −0.0029 (9) | −0.0089 (10) |
Zn1 | 0.0458 (2) | 0.0512 (2) | 0.04008 (18) | −0.00641 (14) | −0.00186 (12) | −0.00715 (13) |
C1—O1 | 1.244 (3) | C16—H16A | 0.9600 |
C1—O2 | 1.270 (3) | C16—H16B | 0.9600 |
C1—C2 | 1.496 (4) | C16—H16C | 0.9600 |
C2—C7 | 1.383 (3) | C17—N1 | 1.332 (4) |
C2—C3 | 1.384 (3) | C17—C18 | 1.366 (5) |
C3—C4 | 1.378 (4) | C17—H17 | 0.9300 |
C3—H3 | 0.9300 | C18—C19 | 1.339 (6) |
C4—C5 | 1.381 (4) | C18—H18 | 0.9300 |
C4—H4 | 0.9300 | C19—C20 | 1.384 (6) |
C5—C6 | 1.393 (4) | C19—H19 | 0.9300 |
C5—C8 | 1.510 (4) | C20—C21 | 1.398 (4) |
C6—C7 | 1.382 (4) | C20—H20 | 0.9300 |
C6—H6 | 0.9300 | C21—N1 | 1.334 (4) |
C7—H7 | 0.9300 | C21—C22 | 1.480 (4) |
C8—H8A | 0.9600 | C22—N2 | 1.349 (3) |
C8—H8B | 0.9600 | C22—C23 | 1.380 (4) |
C8—H8C | 0.9600 | C23—C24 | 1.364 (6) |
C9—O4 | 1.254 (3) | C23—H23 | 0.9300 |
C9—O3 | 1.272 (3) | C24—C25 | 1.372 (6) |
C9—C10 | 1.485 (3) | C24—H24 | 0.9300 |
C10—C11 | 1.383 (3) | C25—C26 | 1.383 (4) |
C10—C15 | 1.384 (3) | C25—H25 | 0.9300 |
C11—C12 | 1.382 (4) | C26—N2 | 1.336 (4) |
C11—H11 | 0.9300 | C26—H26 | 0.9300 |
C12—C13 | 1.377 (4) | N1—Zn1 | 2.090 (2) |
C12—H12 | 0.9300 | N2—Zn1 | 2.103 (2) |
C13—C14 | 1.384 (4) | O1—Zn1 | 2.509 (2) |
C13—C16 | 1.514 (4) | O2—Zn1 | 1.9852 (18) |
C14—C15 | 1.380 (4) | O3—Zn1 | 2.0626 (17) |
C14—H14 | 0.9300 | O4—Zn1 | 2.2058 (19) |
C15—H15 | 0.9300 | ||
O1—C1—O2 | 121.5 (3) | N1—C17—C18 | 122.8 (4) |
O1—C1—C2 | 120.6 (2) | N1—C17—H17 | 118.6 |
O2—C1—C2 | 117.8 (2) | C18—C17—H17 | 118.6 |
C7—C2—C3 | 118.5 (2) | C19—C18—C17 | 118.8 (4) |
C7—C2—C1 | 120.8 (2) | C19—C18—H18 | 120.6 |
C3—C2—C1 | 120.7 (2) | C17—C18—H18 | 120.6 |
C4—C3—C2 | 121.0 (2) | C18—C19—C20 | 120.2 (4) |
C4—C3—H3 | 119.5 | C18—C19—H19 | 119.9 |
C2—C3—H3 | 119.5 | C20—C19—H19 | 119.9 |
C3—C4—C5 | 121.1 (2) | C19—C20—C21 | 118.6 (4) |
C3—C4—H4 | 119.5 | C19—C20—H20 | 120.7 |
C5—C4—H4 | 119.5 | C21—C20—H20 | 120.7 |
C4—C5—C6 | 117.8 (2) | N1—C21—C20 | 120.1 (3) |
C4—C5—C8 | 121.5 (3) | N1—C21—C22 | 116.0 (2) |
C6—C5—C8 | 120.7 (3) | C20—C21—C22 | 123.8 (3) |
C7—C6—C5 | 121.1 (2) | N2—C22—C23 | 121.0 (3) |
C7—C6—H6 | 119.4 | N2—C22—C21 | 115.0 (2) |
C5—C6—H6 | 119.4 | C23—C22—C21 | 124.0 (3) |
C6—C7—C2 | 120.4 (2) | C24—C23—C22 | 119.6 (4) |
C6—C7—H7 | 119.8 | C24—C23—H23 | 120.2 |
C2—C7—H7 | 119.8 | C22—C23—H23 | 120.2 |
C5—C8—H8A | 109.5 | C23—C24—C25 | 120.0 (3) |
C5—C8—H8B | 109.5 | C23—C24—H24 | 120.0 |
H8A—C8—H8B | 109.5 | C25—C24—H24 | 120.0 |
C5—C8—H8C | 109.5 | C24—C25—C26 | 117.9 (4) |
H8A—C8—H8C | 109.5 | C24—C25—H25 | 121.0 |
H8B—C8—H8C | 109.5 | C26—C25—H25 | 121.0 |
O4—C9—O3 | 118.9 (2) | N2—C26—C25 | 122.6 (3) |
O4—C9—C10 | 121.1 (2) | N2—C26—H26 | 118.7 |
O3—C9—C10 | 119.9 (2) | C25—C26—H26 | 118.7 |
C11—C10—C15 | 118.8 (2) | C17—N1—C21 | 119.5 (3) |
C11—C10—C9 | 120.6 (2) | C17—N1—Zn1 | 124.7 (2) |
C15—C10—C9 | 120.6 (2) | C21—N1—Zn1 | 115.76 (18) |
C12—C11—C10 | 120.1 (2) | C26—N2—C22 | 118.8 (3) |
C12—C11—H11 | 120.0 | C26—N2—Zn1 | 125.87 (19) |
C10—C11—H11 | 120.0 | C22—N2—Zn1 | 115.32 (19) |
C13—C12—C11 | 121.6 (2) | C1—O2—Zn1 | 101.97 (16) |
C13—C12—H12 | 119.2 | C9—O3—Zn1 | 92.93 (15) |
C11—C12—H12 | 119.2 | C9—O4—Zn1 | 86.93 (15) |
C12—C13—C14 | 117.9 (2) | O1—Zn1—O2 | 57.03 (7) |
C12—C13—C16 | 121.5 (3) | O1—Zn1—O3 | 95.86 (7) |
C14—C13—C16 | 120.6 (3) | O1—Zn1—O4 | 103.13 (7) |
C15—C14—C13 | 121.1 (3) | O1—Zn1—N1 | 92.92 (7) |
C15—C14—H14 | 119.4 | O1—Zn1—N2 | 155.41 (8) |
C13—C14—H14 | 119.4 | O2—Zn1—O3 | 145.10 (8) |
C14—C15—C10 | 120.4 (2) | O2—Zn1—N1 | 105.58 (8) |
C14—C15—H15 | 119.8 | O3—Zn1—N1 | 96.58 (8) |
C10—C15—H15 | 119.8 | O2—Zn1—N2 | 103.12 (8) |
C13—C16—H16A | 109.5 | O3—Zn1—N2 | 107.73 (8) |
C13—C16—H16B | 109.5 | N1—Zn1—N2 | 77.88 (9) |
H16A—C16—H16B | 109.5 | O2—Zn1—O4 | 100.93 (7) |
C13—C16—H16C | 109.5 | O3—Zn1—O4 | 61.19 (7) |
H16A—C16—H16C | 109.5 | N1—Zn1—O4 | 153.43 (8) |
H16B—C16—H16C | 109.5 | N2—Zn1—O4 | 94.46 (8) |
D—H···A | D—H | H···A | D···A | D—H···A |
C3—H3···O3i | 0.93 | 2.53 | 3.293 (3) | 139 |
C4—H4···O1i | 0.93 | 2.48 | 3.385 (3) | 165 |
C14—H14···O4ii | 0.93 | 2.51 | 3.417 (3) | 164 |
C15—H15···O2ii | 0.93 | 2.57 | 3.395 (3) | 148 |
C20—H20···O3iii | 0.93 | 2.43 | 3.189 (4) | 139 |
C23—H23···O2iv | 0.93 | 2.56 | 3.230 (4) | 129 |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x+1, −y+1, −z; (iv) −x, −y+1, −z. |
Experimental details
Crystal data | |
Chemical formula | [Zn(C8H7O2)2(C10H8N2)] |
Mr | 491.83 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 296 |
a, b, c (Å) | 7.6172 (3), 9.8211 (4), 15.7595 (6) |
α, β, γ (°) | 79.130 (2), 83.977 (2), 79.958 (2) |
V (Å3) | 1136.90 (8) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.12 |
Crystal size (mm) | 0.26 × 0.23 × 0.21 |
Data collection | |
Diffractometer | Bruker SMART APEXII CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2001) |
Tmin, Tmax | 0.760, 0.800 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10295, 4047, 3281 |
Rint | 0.030 |
(sin θ/λ)max (Å−1) | 0.599 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.035, 0.087, 1.02 |
No. of reflections | 4047 |
No. of parameters | 300 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.22, −0.29 |
Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
N1—Zn1 | 2.090 (2) | O2—Zn1 | 1.9852 (18) |
N2—Zn1 | 2.103 (2) | O3—Zn1 | 2.0626 (17) |
O1—Zn1 | 2.509 (2) | O4—Zn1 | 2.2058 (19) |
O1—Zn1—O2 | 57.03 (7) | O2—Zn1—N2 | 103.12 (8) |
O1—Zn1—O3 | 95.86 (7) | O3—Zn1—N2 | 107.73 (8) |
O1—Zn1—O4 | 103.13 (7) | N1—Zn1—N2 | 77.88 (9) |
O1—Zn1—N1 | 92.92 (7) | O2—Zn1—O4 | 100.93 (7) |
O1—Zn1—N2 | 155.41 (8) | O3—Zn1—O4 | 61.19 (7) |
O2—Zn1—O3 | 145.10 (8) | N1—Zn1—O4 | 153.43 (8) |
O2—Zn1—N1 | 105.58 (8) | N2—Zn1—O4 | 94.46 (8) |
O3—Zn1—N1 | 96.58 (8) |
D—H···A | D—H | H···A | D···A | D—H···A |
C3—H3···O3i | 0.93 | 2.53 | 3.293 (3) | 139 |
C4—H4···O1i | 0.93 | 2.48 | 3.385 (3) | 165 |
C14—H14···O4ii | 0.93 | 2.51 | 3.417 (3) | 164 |
C15—H15···O2ii | 0.93 | 2.57 | 3.395 (3) | 148 |
C20—H20···O3iii | 0.93 | 2.43 | 3.189 (4) | 139 |
C23—H23···O2iv | 0.93 | 2.56 | 3.230 (4) | 129 |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x+1, −y+1, −z; (iv) −x, −y+1, −z. |
Acknowledgements
The author acknowledges Mudanjiang Normal College for supporting this work.
References
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Choi, K. Y. & Jeon, Y. M. (2003). Inorg. Chem. Commun. 6, 1294–1296. Web of Science CSD CrossRef CAS Google Scholar
Guilera, G. & Steed, J. W. (1999). Chem. Commun. pp. 1563–1564. Web of Science CSD CrossRef CAS Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Tao, J., Tong, M. L. & Chen, X. M. (2000). J. Chem. Soc. Dalton Trans. pp. 3669–3674. Web of Science CSD CrossRef Google Scholar
This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
Molecular self-assembly of supramolecular architectures has received much attention during recent decades (Tao et al., 2000; Choi & Jeon, 2003). The structures and properties of such systems depend on the coordination and geometric preferences of both the central metal ions and the bridging building blocks, as well as on the influence of weaker non-covalent interactions, such as hydrogen bonds and π–π stacking interactions. As a building block, 4-methylbenzoate is an excellent candidate for the construction of supramolecular complexes. Recently, we obtained the title mononuclear complex by the reaction of cadmium chloride with 4-methylbenzoic acid and 2,2'-bipyridine in an aqueous solution and its crystal structure is reported here.
As depicted in Fig. 1, the ZnII atom is coordinated by four O atoms from two 4-methylbenzoate ligands and two N atoms from one 2,2'-bipyridine ligand. The 4-methylbenzoates act as bidentate chelating ligands. The Zn1—O1 distance of 2.509 (2) Å (Table 1) suggests a non-negligible interaction, or a chelating coordination mode (Guilera & Steed, 1999). The complex molecules are connected by C—H···O hydrogen bonds (Table 2), resulting in a three-dimensional supramolecular network.