supplementary materials
(2,2'-Bipyridine-![[kappa]](/logos/entities/kappa_rmgif.gif)
2N,N')bis(4-methylbenzoato-2O,O')zinc(II)
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.
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 refinement: 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).
(2,2'-Bipyridine-
κ2N,
N')bis(4-methylbenzoato-
κ2O,
O')zinc(II)
top
Crystal data top
| [Zn(C8H7O2)2(C10H8N2)] | Z = 2 |
| Mr = 491.83 | F000 = 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 = 1.3–28.0º |
| c = 15.7595 (6) Å | µ = 1.12 mm−1 |
| α = 79.130 (2)º | T = 296 (2) K |
| β = 83.977 (2)º | Block, colorless |
| γ = 79.958 (2)º | 0.26 × 0.23 × 0.21 mm |
| V = 1136.90 (8) Å3 | |
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer | 4047 independent reflections |
| Radiation source: fine-focus sealed tube | 3281 reflections with I > 2σ(I) |
| Monochromator: graphite | Rint = 0.030 |
| T = 296(2) K | θmax = 25.2º |
| φ and ω scans | θmin = 2.1º |
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 top
| Refinement on F2 | Secondary atom site location: difference Fourier map |
| Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
| R[F2 > 2σ(F2)] = 0.035 | H-atom parameters constrained |
| wR(F2) = 0.087 | w = 1/[σ2(Fo2) + (0.0378P)2 + 0.345P]
where P = (Fo2 + 2Fc2)/3 |
| S = 1.02 | (Δ/σ)max = 0.001 |
| 4047 reflections | Δρmax = 0.22 e Å−3 |
| 300 parameters | Δρmin = −0.29 e Å−3 |
| Primary atom site location: structure-invariant direct methods | Extinction correction: none |
Crystal data top
| [Zn(C8H7O2)2(C10H8N2)] | γ = 79.958 (2)º |
| Mr = 491.83 | V = 1136.90 (8) Å3 |
| Triclinic, P1 | Z = 2 |
| a = 7.6172 (3) Å | Mo Kα |
| b = 9.8211 (4) Å | µ = 1.12 mm−1 |
| c = 15.7595 (6) Å | T = 296 (2) K |
| α = 79.130 (2)º | 0.26 × 0.23 × 0.21 mm |
| β = 83.977 (2)º | |
Data collection top
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 | |
Refinement top
| R[F2 > 2σ(F2)] = 0.035 | 300 parameters |
| 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 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top| | 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) | |
Atomic displacement parameters (Å2) top| | 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) |
Geometric parameters (Å, °) top
| 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) |
Hydrogen-bond geometry (Å, °) top
| 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. |
Table 1
Selected geometric parameters (Å, °) top| 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) | | |
Table 2
Hydrogen-bond geometry (Å, °) top
| 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. |
The authors acknowledge Mudanjiang Normal College for supporting this work.
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![[Figure 1]](./hy2125fig1thm.gif)
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.