Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807059181/nc2078sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807059181/nc2078Isup2.hkl |
CCDC reference: 672714
All reagents are commercially available and were used without further purification. CdCl2.2.5H2O (0.5 mmol), benzoate sodium (1 mmol) and 2-aminopyridine (1 mmol) were mixed in 8 ml of methanol and and 8 ml of water. After stirring for half an hour, the mixture was transfered in a 25 ml Teflon-lined reactor and heated at 130 °C for 7 days. The reaction mixture was filtered and the filtrate was allowed to stay at room temperature. Well shaped yellow crystals of the title compound suitable for X-rays diffraction were obtained after two weeks. Yield: 62% based on benzoate sodium.
All the H atoms were placed in geometrically idealized positions with N—H and C—H distances of 0.86 Å and 0.93 Å and were refined isotropic using a riding model with Uiso(H) = 1.2Ueq(C or N).
Data collection: SMART (Bruker, 2004); cell refinement: SMART (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL(Sheldrick, 1997b).
[Cd(C7H5O2)2(C5H6N2)2] | Z = 4 |
Mr = 542.86 | F(000) = 1096 |
Monoclinic, P21/n | Dx = 1.546 Mg m−3 |
Hall symbol: -P 2yn | Mo Kα radiation, λ = 0.71073 Å |
a = 9.1226 (9) Å | θ = 2.3–27.7° |
b = 11.4153 (11) Å | µ = 0.97 mm−1 |
c = 22.520 (2) Å | T = 296 K |
β = 96.109 (1)° | Block, yellow |
V = 2331.8 (4) Å3 | 0.42 × 0.36 × 0.28 mm |
Bruker SMART CCD area-detector diffractometer | 5418 independent reflections |
Radiation source: fine-focus sealed tube | 4817 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
phi and ω scans | θmax = 27.7°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→11 |
Tmin = 0.672, Tmax = 0.758 | k = −14→14 |
20104 measured reflections | l = −29→28 |
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)] = 0.022 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.057 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0259P)2 + 0.8501P] where P = (Fo2 + 2Fc2)/3 |
5418 reflections | (Δ/σ)max = 0.022 |
298 parameters | Δρmax = 0.24 e Å−3 |
276 restraints | Δρmin = −0.56 e Å−3 |
[Cd(C7H5O2)2(C5H6N2)2] | V = 2331.8 (4) Å3 |
Mr = 542.86 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 9.1226 (9) Å | µ = 0.97 mm−1 |
b = 11.4153 (11) Å | T = 296 K |
c = 22.520 (2) Å | 0.42 × 0.36 × 0.28 mm |
β = 96.109 (1)° |
Bruker SMART CCD area-detector diffractometer | 5418 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 4817 reflections with I > 2σ(I) |
Tmin = 0.672, Tmax = 0.758 | Rint = 0.020 |
20104 measured reflections |
R[F2 > 2σ(F2)] = 0.022 | 276 restraints |
wR(F2) = 0.057 | H-atom parameters constrained |
S = 1.04 | Δρmax = 0.24 e Å−3 |
5418 reflections | Δρmin = −0.56 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 | ||
Cd1 | 0.308844 (14) | 0.551275 (12) | 0.124286 (5) | 0.03915 (5) | |
O1 | 0.56299 (16) | 0.48583 (14) | 0.14239 (6) | 0.0541 (3) | |
O2 | 0.47033 (17) | 0.59585 (17) | 0.20791 (7) | 0.0656 (4) | |
O3 | 0.15943 (18) | 0.42390 (12) | 0.05863 (6) | 0.0517 (3) | |
O4 | 0.24832 (18) | 0.35974 (13) | 0.14697 (7) | 0.0581 (4) | |
N1 | 0.38419 (17) | 0.67576 (14) | 0.05352 (6) | 0.0406 (3) | |
N2 | 0.3290 (2) | 0.55339 (14) | −0.02765 (7) | 0.0490 (4) | |
H2A | 0.2774 | 0.5107 | −0.0063 | 0.059* | |
H2B | 0.3365 | 0.5348 | −0.0642 | 0.059* | |
N3 | 0.11118 (17) | 0.65797 (14) | 0.14799 (7) | 0.0416 (3) | |
N4 | 0.2241 (2) | 0.73593 (19) | 0.23601 (8) | 0.0658 (5) | |
H4A | 0.3047 | 0.7018 | 0.2293 | 0.079* | |
H4B | 0.2211 | 0.7777 | 0.2677 | 0.079* | |
C1 | 0.1026 (2) | 0.72404 (16) | 0.19711 (8) | 0.0442 (4) | |
C2 | −0.0298 (2) | 0.78070 (18) | 0.20682 (10) | 0.0537 (5) | |
H2 | −0.0352 | 0.8247 | 0.2413 | 0.064* | |
C3 | −0.1490 (2) | 0.77110 (19) | 0.16603 (11) | 0.0581 (5) | |
H3 | −0.2365 | 0.8088 | 0.1722 | 0.070* | |
C4 | −0.1403 (2) | 0.7043 (2) | 0.11449 (11) | 0.0573 (5) | |
H4 | −0.2206 | 0.6976 | 0.0856 | 0.069* | |
C5 | −0.0104 (2) | 0.64945 (19) | 0.10798 (9) | 0.0499 (4) | |
H5 | −0.0048 | 0.6035 | 0.0742 | 0.060* | |
C6 | 0.4484 (2) | 0.77564 (18) | 0.07639 (9) | 0.0491 (4) | |
H6 | 0.4370 | 0.7946 | 0.1158 | 0.059* | |
C7 | 0.5282 (2) | 0.84974 (19) | 0.04511 (10) | 0.0550 (5) | |
H7 | 0.5690 | 0.9180 | 0.0623 | 0.066* | |
C8 | 0.5467 (2) | 0.81977 (19) | −0.01361 (10) | 0.0547 (5) | |
H8 | 0.6027 | 0.8674 | −0.0360 | 0.066* | |
C9 | 0.4830 (2) | 0.72089 (18) | −0.03821 (9) | 0.0492 (4) | |
H9 | 0.4952 | 0.7007 | −0.0774 | 0.059* | |
C10 | 0.39819 (19) | 0.64920 (16) | −0.00389 (7) | 0.0387 (4) | |
C11 | 0.1700 (2) | 0.34529 (17) | 0.09790 (8) | 0.0431 (4) | |
C12 | 0.0872 (2) | 0.23300 (17) | 0.08679 (8) | 0.0437 (4) | |
C13 | 0.1306 (3) | 0.13299 (19) | 0.11883 (11) | 0.0591 (5) | |
H13 | 0.2121 | 0.1355 | 0.1474 | 0.071* | |
C14 | 0.0532 (3) | 0.0292 (2) | 0.10853 (13) | 0.0735 (7) | |
H14 | 0.0844 | −0.0382 | 0.1293 | 0.088* | |
C15 | −0.0691 (3) | 0.0260 (2) | 0.06784 (14) | 0.0739 (7) | |
H15 | −0.1222 | −0.0433 | 0.0618 | 0.089* | |
C16 | −0.1141 (3) | 0.1243 (2) | 0.03587 (13) | 0.0716 (7) | |
H16 | −0.1973 | 0.1214 | 0.0082 | 0.086* | |
C17 | −0.0355 (2) | 0.2279 (2) | 0.04486 (11) | 0.0568 (5) | |
H17 | −0.0651 | 0.2941 | 0.0227 | 0.068* | |
C18 | 0.5755 (2) | 0.53716 (16) | 0.19175 (8) | 0.0405 (4) | |
C19 | 0.7157 (2) | 0.52812 (18) | 0.23220 (9) | 0.0455 (4) | |
C20 | 0.7305 (3) | 0.5873 (2) | 0.28624 (10) | 0.0635 (6) | |
H20 | 0.6531 | 0.6320 | 0.2977 | 0.076* | |
C21 | 0.8625 (4) | 0.5790 (3) | 0.32314 (13) | 0.0870 (9) | |
H21 | 0.8738 | 0.6185 | 0.3595 | 0.104* | |
C22 | 0.9756 (3) | 0.5129 (3) | 0.30603 (17) | 0.0942 (10) | |
H22 | 1.0636 | 0.5083 | 0.3309 | 0.113* | |
C23 | 0.9618 (3) | 0.4543 (3) | 0.25367 (18) | 0.0894 (10) | |
H23 | 1.0398 | 0.4094 | 0.2428 | 0.107* | |
C24 | 0.8304 (3) | 0.4612 (2) | 0.21574 (13) | 0.0651 (6) | |
H24 | 0.8205 | 0.4209 | 0.1796 | 0.078* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.04208 (8) | 0.04492 (8) | 0.03039 (7) | 0.00135 (5) | 0.00357 (5) | −0.00096 (5) |
O1 | 0.0543 (8) | 0.0687 (9) | 0.0392 (7) | 0.0014 (7) | 0.0042 (6) | −0.0117 (7) |
O2 | 0.0535 (9) | 0.0896 (12) | 0.0517 (9) | 0.0229 (8) | −0.0033 (7) | −0.0207 (8) |
O3 | 0.0677 (9) | 0.0414 (7) | 0.0463 (8) | −0.0019 (6) | 0.0080 (7) | 0.0074 (6) |
O4 | 0.0652 (9) | 0.0560 (9) | 0.0506 (8) | −0.0115 (7) | −0.0052 (7) | 0.0119 (7) |
N1 | 0.0456 (8) | 0.0433 (8) | 0.0329 (7) | 0.0031 (6) | 0.0049 (6) | −0.0003 (6) |
N2 | 0.0646 (11) | 0.0494 (9) | 0.0345 (8) | −0.0032 (8) | 0.0122 (7) | −0.0055 (7) |
N3 | 0.0445 (8) | 0.0450 (8) | 0.0362 (7) | 0.0032 (7) | 0.0085 (6) | −0.0001 (6) |
N4 | 0.0578 (11) | 0.0837 (14) | 0.0553 (11) | 0.0109 (10) | 0.0032 (9) | −0.0319 (10) |
C1 | 0.0500 (10) | 0.0404 (9) | 0.0439 (10) | −0.0004 (8) | 0.0134 (8) | −0.0009 (7) |
C2 | 0.0601 (12) | 0.0433 (10) | 0.0609 (12) | 0.0059 (9) | 0.0212 (10) | −0.0051 (9) |
C3 | 0.0497 (11) | 0.0471 (11) | 0.0798 (15) | 0.0106 (9) | 0.0170 (10) | 0.0042 (10) |
C4 | 0.0486 (11) | 0.0546 (12) | 0.0674 (13) | 0.0074 (9) | −0.0001 (10) | 0.0067 (10) |
C5 | 0.0511 (11) | 0.0531 (11) | 0.0449 (10) | 0.0058 (9) | 0.0023 (8) | 0.0013 (9) |
C6 | 0.0557 (11) | 0.0501 (11) | 0.0410 (10) | −0.0001 (9) | 0.0020 (8) | −0.0039 (8) |
C7 | 0.0549 (12) | 0.0468 (11) | 0.0618 (12) | −0.0051 (9) | −0.0005 (10) | −0.0010 (9) |
C8 | 0.0524 (11) | 0.0522 (12) | 0.0611 (12) | −0.0005 (9) | 0.0131 (9) | 0.0126 (9) |
C9 | 0.0558 (11) | 0.0524 (11) | 0.0414 (10) | 0.0075 (9) | 0.0148 (8) | 0.0067 (8) |
C10 | 0.0408 (9) | 0.0411 (9) | 0.0344 (8) | 0.0096 (7) | 0.0044 (7) | 0.0030 (7) |
C11 | 0.0434 (9) | 0.0440 (10) | 0.0435 (10) | 0.0039 (8) | 0.0116 (7) | 0.0048 (8) |
C12 | 0.0440 (9) | 0.0433 (10) | 0.0452 (10) | 0.0014 (8) | 0.0118 (8) | 0.0041 (8) |
C13 | 0.0653 (13) | 0.0502 (12) | 0.0609 (13) | −0.0029 (10) | 0.0020 (10) | 0.0121 (10) |
C14 | 0.0891 (18) | 0.0493 (13) | 0.0830 (17) | −0.0043 (12) | 0.0135 (14) | 0.0159 (12) |
C15 | 0.0734 (16) | 0.0561 (14) | 0.0943 (19) | −0.0182 (12) | 0.0179 (14) | −0.0044 (13) |
C16 | 0.0555 (13) | 0.0692 (15) | 0.0882 (17) | −0.0069 (11) | −0.0011 (12) | −0.0093 (13) |
C17 | 0.0510 (11) | 0.0526 (12) | 0.0655 (13) | 0.0035 (9) | 0.0008 (10) | 0.0034 (10) |
C18 | 0.0430 (9) | 0.0447 (10) | 0.0340 (9) | −0.0028 (7) | 0.0041 (7) | 0.0024 (7) |
C19 | 0.0419 (10) | 0.0519 (11) | 0.0424 (10) | −0.0073 (8) | 0.0025 (8) | 0.0129 (8) |
C20 | 0.0657 (14) | 0.0758 (15) | 0.0463 (11) | −0.0165 (12) | −0.0059 (10) | 0.0044 (10) |
C21 | 0.089 (2) | 0.104 (2) | 0.0612 (15) | −0.0350 (17) | −0.0242 (14) | 0.0168 (14) |
C22 | 0.0589 (16) | 0.119 (2) | 0.097 (2) | −0.0305 (16) | −0.0255 (15) | 0.0531 (19) |
C23 | 0.0507 (14) | 0.105 (2) | 0.112 (2) | 0.0073 (14) | 0.0064 (15) | 0.0476 (18) |
C24 | 0.0494 (12) | 0.0740 (15) | 0.0723 (15) | 0.0067 (11) | 0.0083 (11) | 0.0212 (12) |
Cd1—N3 | 2.2857 (15) | C7—C8 | 1.393 (3) |
Cd1—N1 | 2.2945 (15) | C7—H7 | 0.9300 |
Cd1—O2 | 2.3206 (15) | C8—C9 | 1.360 (3) |
Cd1—O4 | 2.3251 (15) | C8—H8 | 0.9300 |
Cd1—O3 | 2.3936 (15) | C9—C10 | 1.412 (3) |
Cd1—O1 | 2.4287 (15) | C9—H9 | 0.9300 |
O1—C18 | 1.251 (2) | C11—C12 | 1.495 (3) |
O2—C18 | 1.255 (2) | C12—C13 | 1.386 (3) |
O3—C11 | 1.256 (2) | C12—C17 | 1.386 (3) |
O4—C11 | 1.261 (2) | C13—C14 | 1.386 (3) |
N1—C10 | 1.347 (2) | C13—H13 | 0.9300 |
N1—C6 | 1.358 (2) | C14—C15 | 1.367 (4) |
N2—C10 | 1.345 (2) | C14—H14 | 0.9300 |
N2—H2A | 0.8600 | C15—C16 | 1.372 (4) |
N2—H2B | 0.8600 | C15—H15 | 0.9300 |
N3—C1 | 1.348 (2) | C16—C17 | 1.387 (3) |
N3—C5 | 1.356 (2) | C16—H16 | 0.9300 |
N4—C1 | 1.344 (3) | C17—H17 | 0.9300 |
N4—H4A | 0.8600 | C18—C19 | 1.492 (3) |
N4—H4B | 0.8600 | C19—C24 | 1.378 (3) |
C1—C2 | 1.407 (3) | C19—C20 | 1.386 (3) |
C2—C3 | 1.351 (3) | C20—C21 | 1.392 (4) |
C2—H2 | 0.9300 | C20—H20 | 0.9300 |
C3—C4 | 1.398 (3) | C21—C22 | 1.366 (5) |
C3—H3 | 0.9300 | C21—H21 | 0.9300 |
C4—C5 | 1.361 (3) | C22—C23 | 1.350 (5) |
C4—H4 | 0.9300 | C22—H22 | 0.9300 |
C5—H5 | 0.9300 | C23—C24 | 1.398 (4) |
C6—C7 | 1.361 (3) | C23—H23 | 0.9300 |
C6—H6 | 0.9300 | C24—H24 | 0.9300 |
N3—Cd1—N1 | 97.72 (5) | C9—C8—C7 | 120.03 (19) |
N3—Cd1—O2 | 98.17 (5) | C9—C8—H8 | 120.0 |
N1—Cd1—O2 | 102.51 (6) | C7—C8—H8 | 120.0 |
N3—Cd1—O4 | 103.77 (6) | C8—C9—C10 | 119.57 (18) |
N1—Cd1—O4 | 146.17 (5) | C8—C9—H9 | 120.2 |
O2—Cd1—O4 | 99.96 (6) | C10—C9—H9 | 120.2 |
N3—Cd1—O3 | 93.24 (5) | N2—C10—N1 | 118.46 (17) |
N1—Cd1—O3 | 98.06 (5) | N2—C10—C9 | 120.98 (17) |
O2—Cd1—O3 | 154.83 (6) | N1—C10—C9 | 120.56 (17) |
O4—Cd1—O3 | 55.36 (5) | O3—C11—O4 | 121.14 (18) |
N3—Cd1—O1 | 152.55 (5) | O3—C11—C12 | 119.67 (17) |
N1—Cd1—O1 | 87.47 (5) | O4—C11—C12 | 119.19 (17) |
O2—Cd1—O1 | 54.48 (5) | C13—C12—C17 | 119.0 (2) |
O4—Cd1—O1 | 85.33 (6) | C13—C12—C11 | 120.52 (18) |
O3—Cd1—O1 | 112.80 (5) | C17—C12—C11 | 120.46 (18) |
C18—O1—Cd1 | 90.02 (12) | C14—C13—C12 | 120.3 (2) |
C18—O2—Cd1 | 94.96 (12) | C14—C13—H13 | 119.9 |
C11—O3—Cd1 | 90.18 (12) | C12—C13—H13 | 119.9 |
C11—O4—Cd1 | 93.22 (11) | C15—C14—C13 | 120.1 (2) |
C10—N1—C6 | 118.16 (17) | C15—C14—H14 | 120.0 |
C10—N1—Cd1 | 126.38 (12) | C13—C14—H14 | 120.0 |
C6—N1—Cd1 | 113.92 (12) | C14—C15—C16 | 120.5 (2) |
C10—N2—H2A | 120.0 | C14—C15—H15 | 119.8 |
C10—N2—H2B | 120.0 | C16—C15—H15 | 119.8 |
H2A—N2—H2B | 120.0 | C15—C16—C17 | 119.9 (2) |
C1—N3—C5 | 118.06 (17) | C15—C16—H16 | 120.0 |
C1—N3—Cd1 | 127.30 (13) | C17—C16—H16 | 120.0 |
C5—N3—Cd1 | 114.62 (12) | C16—C17—C12 | 120.2 (2) |
C1—N4—H4A | 120.0 | C16—C17—H17 | 119.9 |
C1—N4—H4B | 120.0 | C12—C17—H17 | 119.9 |
H4A—N4—H4B | 120.0 | O1—C18—O2 | 120.48 (18) |
N4—C1—N3 | 118.39 (17) | O1—C18—C19 | 120.08 (18) |
N4—C1—C2 | 120.91 (19) | O2—C18—C19 | 119.43 (17) |
N3—C1—C2 | 120.69 (19) | C24—C19—C20 | 120.0 (2) |
C3—C2—C1 | 119.9 (2) | C24—C19—C18 | 120.0 (2) |
C3—C2—H2 | 120.0 | C20—C19—C18 | 120.0 (2) |
C1—C2—H2 | 120.0 | C19—C20—C21 | 119.2 (3) |
C2—C3—C4 | 119.7 (2) | C19—C20—H20 | 120.4 |
C2—C3—H3 | 120.1 | C21—C20—H20 | 120.4 |
C4—C3—H3 | 120.1 | C22—C21—C20 | 120.0 (3) |
C5—C4—C3 | 117.9 (2) | C22—C21—H21 | 120.0 |
C5—C4—H4 | 121.1 | C20—C21—H21 | 120.0 |
C3—C4—H4 | 121.1 | C23—C22—C21 | 121.1 (3) |
N3—C5—C4 | 123.7 (2) | C23—C22—H22 | 119.4 |
N3—C5—H5 | 118.1 | C21—C22—H22 | 119.4 |
C4—C5—H5 | 118.1 | C22—C23—C24 | 120.0 (3) |
N1—C6—C7 | 123.95 (19) | C22—C23—H23 | 120.0 |
N1—C6—H6 | 118.0 | C24—C23—H23 | 120.0 |
C7—C6—H6 | 118.0 | C19—C24—C23 | 119.6 (3) |
C6—C7—C8 | 117.7 (2) | C19—C24—H24 | 120.2 |
C6—C7—H7 | 121.2 | C23—C24—H24 | 120.2 |
C8—C7—H7 | 121.2 |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2A···O3 | 0.86 | 2.15 | 2.999 (2) | 170 |
N2—H2B···O1i | 0.86 | 2.08 | 2.897 (2) | 157 |
N4—H4A···O2 | 0.86 | 2.03 | 2.880 (3) | 169 |
N4—H4B···O4ii | 0.86 | 2.13 | 2.979 (2) | 168 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+1/2, y+1/2, −z+1/2. |
Experimental details
Crystal data | |
Chemical formula | [Cd(C7H5O2)2(C5H6N2)2] |
Mr | 542.86 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 296 |
a, b, c (Å) | 9.1226 (9), 11.4153 (11), 22.520 (2) |
β (°) | 96.109 (1) |
V (Å3) | 2331.8 (4) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.97 |
Crystal size (mm) | 0.42 × 0.36 × 0.28 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.672, 0.758 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 20104, 5418, 4817 |
Rint | 0.020 |
(sin θ/λ)max (Å−1) | 0.654 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.022, 0.057, 1.04 |
No. of reflections | 5418 |
No. of parameters | 298 |
No. of restraints | 276 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.24, −0.56 |
Computer programs: SMART (Bruker, 2004), SAINT (Bruker, 2004), SHELXS97 (Sheldrick, 1997a), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b), SHELXTL(Sheldrick, 1997b).
Cd1—N3 | 2.2857 (15) | Cd1—O1 | 2.4287 (15) |
Cd1—N1 | 2.2945 (15) | O1—C18 | 1.251 (2) |
Cd1—O2 | 2.3206 (15) | O2—C18 | 1.255 (2) |
Cd1—O4 | 2.3251 (15) | O3—C11 | 1.256 (2) |
Cd1—O3 | 2.3936 (15) | O4—C11 | 1.261 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2A···O3 | 0.86 | 2.15 | 2.999 (2) | 170 |
N2—H2B···O1i | 0.86 | 2.08 | 2.897 (2) | 157 |
N4—H4A···O2 | 0.86 | 2.03 | 2.880 (3) | 169 |
N4—H4B···O4ii | 0.86 | 2.13 | 2.979 (2) | 168 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+1/2, y+1/2, −z+1/2. |
Over the past two decades, there has been considerable interest in the study of crystal structures and properties of cadmium complexes based on carboxyl ligand, owing to their photoluminescent behaviours. (Tan et al., 2003; Zheng et al., 2004; Wang et al., 2004; Shi et al., 2004). The structures of mixed ligand complexes containing benzoate anions and 2-aminopyridine ligands have also been reported (Kozlevčar et al., 2001; Zhu, Usman et al., 2003; Zhu, Shao et al., 2004). As a part of our ongoing investigations in this field we report the synthesis and crystal structure of the title compound.
The stucture of the title compound (I), is isostructural with the nickel (I) complex (Zhu, Shao et al., 2003). The CdII atom is hexa-coordinated by four O atoms of two crystallographically independent benzoate anions, and two pyridine N atoms from two crystallographically independent 2-aminopyridine molecules, within a distorted octahedron. The Cd—N bond lengths are 2.2857 (15) Å and 2.2945 (15) Å, and the Cd—O distances ranges from 2.3206 (15) to 2.4287 (15) Å. The molecules are connected via intermolecular O—H···N hydrogen bonding between the carboxyl oxygen atoms of the benzoate anions and the amino hydrogen atoms of the 2-aminopyridine ligands (Table 1 and Fig. 2). The benzoate and the aminopyridine rings are stacked in the direction of the crystallographic a axis indicating for π···π stacking interaction (Fig. 2).