The assembly of coordination polymers from metal ions and organic moieties is currently attracting considerable attention in crystal engineering due to their intriguing architectures and potential applications as functional materials. A new coordination polymer, namely poly[[μ2-trans-1,2-bis(pyridin-3-yl)ethylene-κ2N:N′]bis(μ4-4,4′-oxydibenzoato-κ6O:O,O′:O′′:O′′,O′′′)dicadmium(II)], [Cd2(C14H8O5)2(C12H10N2)]n or [Cd2(4,4′-OBB)2(3,3′-BPE)]n, has been synthesized by the the self-assembly of Cd(NO3)2·4H2O, 4,4′-oxydibenzoic acid (4,4′-H2OBB) and trans-1,2-bis(pyridin-3-yl)ethene (3,3′-BPE) under hydrothermal conditions. The title compound was structurally characterized by IR spectroscopy, elemental analysis and single-crystal X-ray diffraction analysis. Each CdII centre is coordinated by six carboxylate O atoms from four different 4,4′-OBB2− ligands and by one pyridyl N atom form a 3,3′-BPE ligand. Adjacent crystallographically equivalent CdII ions are bridged by 4,4′-OBB2− ligands, affording a two-dimensional [Cd(4,4′-OBB)]n net extending in the ac plane. Neighbouring [Cd(4,4′-OBB)]n nets are interlinked by 3,3′-BPE along the b axis to form a three-dimensional (3D) [Cd2(4,4′-OBB)2(3,3′-BPE)]n coordination network. In the network, each CdII centre is linked by four different 4,4′-OBB2− ligands and one 3,3′-BPE ligand. Meanwhile, each 4,4′-OBB2− ligand connects four separate CdII ions. Therefore, if the 4,4′-OBB2− ligands and CdII ions are considered as 4- and 5-connecting nodes, the structure of the title compound can be simplified as a 3D (4,5)-connected binodal framework with the rare (4462)(4466) TCS topology (Pearson, 1985; Blake et al., 2011). The thermal stability and photoluminescence properties of the title compound have also been investigated.
Supporting information
CCDC reference: 1853230
Data collection: SMART (Bruker, 2001); cell refinement: SMART (Bruker, 2001); data reduction: SAINT-Plus (Bruker, 2009); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2010); software used to prepare material for publication: publCIF (Westrip, 2010).
Poly[[µ
2-
trans-1,2-bis(pyridin-3-yl)ethylene-
κ2N:
N']bis(µ
4-4,4'-oxydibenzoato-
κ6O:
O,
O':
O'':
O'',
O''')dicadmium(II)]
top
Crystal data top
[Cd2(C14H8O5)2(C12H10N2)] | Z = 1 |
Mr = 919.44 | F(000) = 456 |
Triclinic, P1 | Dx = 1.620 Mg m−3 |
a = 7.6924 (15) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.128 (2) Å | Cell parameters from 17558 reflections |
c = 12.240 (2) Å | θ = 3.1–27.5° |
α = 84.85 (3)° | µ = 1.19 mm−1 |
β = 85.98 (3)° | T = 223 K |
γ = 83.70 (3)° | Block, colorless |
V = 942.3 (3) Å3 | 0.28 × 0.25 × 0.16 mm |
Data collection top
Bruker SMART CCD area detector diffractometer | 4065 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.016 |
phi and ω scans | θmax = 27.5°, θmin = 3.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −9→9 |
Tmin = 0.743, Tmax = 0.821 | k = −13→13 |
17558 measured reflections | l = −14→15 |
4296 independent reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.019 | H-atom parameters constrained |
wR(F2) = 0.049 | w = 1/[σ2(Fo2) + (0.0229P)2 + 0.3899P] where P = (Fo2 + 2Fc2)/3 |
S = 1.13 | (Δ/σ)max = 0.001 |
4296 reflections | Δρmax = 0.32 e Å−3 |
244 parameters | Δρmin = −0.59 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.25340 (2) | 0.48919 (2) | 0.47730 (2) | 0.02732 (5) | |
N1 | 0.20476 (18) | 0.71564 (13) | 0.44404 (12) | 0.0305 (3) | |
O1 | 0.30676 (17) | 0.31702 (14) | 0.61377 (11) | 0.0404 (3) | |
O2 | 0.45967 (16) | 0.48771 (13) | 0.61720 (10) | 0.0357 (3) | |
O3 | 1.00031 (18) | 0.45799 (13) | 1.38430 (10) | 0.0386 (3) | |
O4 | 1.24677 (19) | 0.33918 (15) | 1.34201 (13) | 0.0509 (4) | |
O5 | 0.7588 (3) | 0.11391 (14) | 1.02079 (13) | 0.0644 (5) | |
C1 | 0.0762 (2) | 0.76843 (18) | 0.38000 (17) | 0.0387 (4) | |
H1 | 0.0035 | 0.7116 | 0.3530 | 0.046* | |
C2 | 0.0477 (3) | 0.9037 (2) | 0.3527 (2) | 0.0522 (5) | |
H2 | −0.0452 | 0.9389 | 0.3093 | 0.063* | |
C3 | 0.1572 (3) | 0.98658 (19) | 0.3899 (2) | 0.0501 (5) | |
H3 | 0.1386 | 1.0791 | 0.3723 | 0.060* | |
C4 | 0.2946 (2) | 0.93398 (16) | 0.45301 (16) | 0.0342 (4) | |
C5 | 0.3098 (2) | 0.79683 (16) | 0.48036 (14) | 0.0306 (3) | |
H5 | 0.3981 | 0.7596 | 0.5266 | 0.037* | |
C6 | 0.4198 (3) | 1.02021 (17) | 0.48638 (17) | 0.0404 (4) | |
H6 | 0.3820 | 1.1115 | 0.4884 | 0.048* | |
C7 | 0.4986 (2) | 0.31090 (18) | 0.75858 (14) | 0.0332 (3) | |
C8 | 0.6013 (3) | 0.38123 (19) | 0.81647 (16) | 0.0421 (4) | |
H8 | 0.6123 | 0.4715 | 0.7948 | 0.050* | |
C9 | 0.6877 (3) | 0.3195 (2) | 0.90602 (17) | 0.0482 (5) | |
H9 | 0.7563 | 0.3675 | 0.9456 | 0.058* | |
C10 | 0.6717 (3) | 0.18627 (19) | 0.93639 (15) | 0.0428 (4) | |
C11 | 0.5696 (3) | 0.11523 (19) | 0.87970 (15) | 0.0435 (4) | |
H11 | 0.5596 | 0.0248 | 0.9011 | 0.052* | |
C12 | 0.4824 (3) | 0.17765 (19) | 0.79145 (15) | 0.0389 (4) | |
H12 | 0.4116 | 0.1298 | 0.7533 | 0.047* | |
C13 | 0.8390 (3) | 0.18334 (19) | 1.09348 (16) | 0.0480 (5) | |
C14 | 0.7381 (3) | 0.2539 (2) | 1.16951 (19) | 0.0533 (5) | |
H14 | 0.6152 | 0.2591 | 1.1710 | 0.064* | |
C15 | 0.8198 (3) | 0.3177 (2) | 1.24429 (16) | 0.0442 (4) | |
H15 | 0.7514 | 0.3682 | 1.2955 | 0.053* | |
C16 | 1.0004 (2) | 0.30787 (16) | 1.24446 (13) | 0.0332 (4) | |
C17 | 1.0994 (3) | 0.2344 (2) | 1.16737 (18) | 0.0506 (5) | |
H17 | 1.2224 | 0.2263 | 1.1669 | 0.061* | |
C18 | 1.0185 (3) | 0.1727 (2) | 1.09095 (19) | 0.0579 (6) | |
H18 | 1.0859 | 0.1242 | 1.0381 | 0.070* | |
C19 | 0.4152 (2) | 0.37528 (18) | 0.65794 (14) | 0.0326 (3) | |
C20 | 1.0878 (2) | 0.37190 (16) | 1.32863 (13) | 0.0320 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02974 (7) | 0.02179 (6) | 0.03276 (7) | −0.00512 (4) | −0.01441 (5) | −0.00227 (4) |
N1 | 0.0287 (7) | 0.0235 (6) | 0.0401 (8) | −0.0051 (5) | −0.0052 (6) | −0.0018 (6) |
O1 | 0.0367 (6) | 0.0461 (7) | 0.0403 (7) | −0.0061 (5) | −0.0197 (5) | 0.0008 (6) |
O2 | 0.0340 (6) | 0.0403 (7) | 0.0326 (6) | −0.0029 (5) | −0.0086 (5) | 0.0026 (5) |
O3 | 0.0492 (7) | 0.0389 (7) | 0.0320 (6) | −0.0126 (6) | −0.0067 (5) | −0.0141 (5) |
O4 | 0.0503 (8) | 0.0469 (8) | 0.0607 (9) | −0.0024 (6) | −0.0254 (7) | −0.0190 (7) |
O5 | 0.1140 (14) | 0.0343 (7) | 0.0518 (9) | 0.0009 (8) | −0.0583 (9) | −0.0102 (6) |
C1 | 0.0324 (8) | 0.0324 (9) | 0.0532 (11) | −0.0071 (7) | −0.0129 (8) | −0.0006 (8) |
C2 | 0.0479 (11) | 0.0357 (10) | 0.0737 (15) | −0.0009 (8) | −0.0288 (11) | 0.0072 (10) |
C3 | 0.0543 (12) | 0.0242 (8) | 0.0718 (14) | −0.0017 (8) | −0.0199 (10) | 0.0055 (9) |
C4 | 0.0373 (9) | 0.0229 (7) | 0.0434 (9) | −0.0049 (6) | −0.0046 (7) | −0.0039 (7) |
C5 | 0.0312 (8) | 0.0237 (7) | 0.0380 (9) | −0.0046 (6) | −0.0059 (7) | −0.0037 (6) |
C6 | 0.0477 (10) | 0.0205 (7) | 0.0551 (11) | −0.0072 (7) | −0.0074 (9) | −0.0064 (7) |
C7 | 0.0330 (8) | 0.0421 (9) | 0.0260 (8) | −0.0058 (7) | −0.0086 (6) | −0.0023 (7) |
C8 | 0.0557 (11) | 0.0366 (9) | 0.0370 (9) | −0.0106 (8) | −0.0186 (8) | −0.0009 (8) |
C9 | 0.0680 (13) | 0.0409 (10) | 0.0416 (10) | −0.0114 (9) | −0.0310 (10) | −0.0076 (8) |
C10 | 0.0626 (12) | 0.0380 (9) | 0.0305 (9) | −0.0009 (8) | −0.0238 (8) | −0.0072 (7) |
C11 | 0.0669 (13) | 0.0342 (9) | 0.0329 (9) | −0.0116 (8) | −0.0194 (9) | −0.0015 (7) |
C12 | 0.0462 (10) | 0.0434 (10) | 0.0311 (8) | −0.0144 (8) | −0.0152 (7) | −0.0035 (7) |
C13 | 0.0798 (15) | 0.0314 (9) | 0.0368 (10) | 0.0023 (9) | −0.0364 (10) | −0.0083 (8) |
C14 | 0.0533 (12) | 0.0559 (13) | 0.0556 (13) | −0.0015 (10) | −0.0275 (10) | −0.0178 (10) |
C15 | 0.0504 (11) | 0.0468 (11) | 0.0389 (10) | −0.0016 (8) | −0.0148 (8) | −0.0181 (8) |
C16 | 0.0487 (10) | 0.0254 (7) | 0.0273 (8) | −0.0017 (7) | −0.0159 (7) | −0.0042 (6) |
C17 | 0.0521 (12) | 0.0529 (12) | 0.0492 (11) | 0.0059 (9) | −0.0149 (9) | −0.0228 (10) |
C18 | 0.0770 (16) | 0.0545 (13) | 0.0448 (11) | 0.0112 (11) | −0.0200 (11) | −0.0275 (10) |
C19 | 0.0282 (8) | 0.0428 (9) | 0.0269 (8) | −0.0003 (7) | −0.0057 (6) | −0.0039 (7) |
C20 | 0.0471 (10) | 0.0239 (7) | 0.0272 (8) | −0.0095 (7) | −0.0119 (7) | 0.0008 (6) |
Geometric parameters (Å, º) top
Cd1—O1 | 2.3271 (15) | C4—C6 | 1.470 (2) |
Cd1—O2 | 2.4128 (14) | C5—H5 | 0.9400 |
Cd1—O2i | 2.4436 (14) | C6—C6v | 1.313 (4) |
Cd1—O3ii | 2.3867 (14) | C6—H6 | 0.9400 |
Cd1—O3iii | 2.5366 (15) | C7—C8 | 1.388 (2) |
Cd1—O4ii | 2.3524 (15) | C7—C12 | 1.390 (3) |
Cd1—N1 | 2.2872 (14) | C7—C19 | 1.493 (2) |
Cd1—C19 | 2.7170 (18) | C8—C9 | 1.386 (3) |
Cd1—C20ii | 2.7187 (18) | C8—H8 | 0.9400 |
N1—C5 | 1.337 (2) | C9—C10 | 1.383 (3) |
N1—C1 | 1.340 (2) | C9—H9 | 0.9400 |
O1—C19 | 1.251 (2) | C10—C11 | 1.381 (3) |
O2—C19 | 1.273 (2) | C11—C12 | 1.379 (3) |
O2—Cd1i | 2.4436 (14) | C11—H11 | 0.9400 |
O3—C20 | 1.261 (2) | C12—H12 | 0.9400 |
O3—Cd1iv | 2.3867 (14) | C13—C14 | 1.370 (3) |
O3—Cd1iii | 2.5366 (15) | C13—C18 | 1.372 (4) |
O4—C20 | 1.250 (2) | C14—C15 | 1.388 (3) |
O4—Cd1iv | 2.3524 (15) | C14—H14 | 0.9400 |
O5—C10 | 1.381 (2) | C15—C16 | 1.382 (3) |
O5—C13 | 1.397 (2) | C15—H15 | 0.9400 |
C1—C2 | 1.378 (3) | C16—C17 | 1.388 (3) |
C1—H1 | 0.9400 | C16—C20 | 1.499 (2) |
C2—C3 | 1.378 (3) | C17—C18 | 1.387 (3) |
C2—H2 | 0.9400 | C17—H17 | 0.9400 |
C3—C4 | 1.384 (3) | C18—H18 | 0.9400 |
C3—H3 | 0.9400 | C20—Cd1iv | 2.7187 (18) |
C4—C5 | 1.393 (2) | | |
| | | |
N1—Cd1—O1 | 144.00 (5) | C3—C4—C5 | 116.90 (16) |
N1—Cd1—O4ii | 123.66 (6) | C3—C4—C6 | 120.64 (16) |
O1—Cd1—O4ii | 92.29 (5) | C5—C4—C6 | 122.45 (17) |
N1—Cd1—O3ii | 91.54 (6) | N1—C5—C4 | 123.20 (16) |
O1—Cd1—O3ii | 110.24 (5) | N1—C5—H5 | 118.4 |
O4ii—Cd1—O3ii | 54.97 (5) | C4—C5—H5 | 118.4 |
N1—Cd1—O2 | 96.89 (6) | C6v—C6—C4 | 125.1 (2) |
O1—Cd1—O2 | 55.28 (5) | C6v—C6—H6 | 117.4 |
O4ii—Cd1—O2 | 129.11 (5) | C4—C6—H6 | 117.4 |
O3ii—Cd1—O2 | 162.53 (5) | C8—C7—C12 | 119.35 (16) |
N1—Cd1—O2i | 85.40 (6) | C8—C7—C19 | 120.32 (17) |
O1—Cd1—O2i | 104.30 (5) | C12—C7—C19 | 120.22 (16) |
O4ii—Cd1—O2i | 80.49 (6) | C9—C8—C7 | 120.57 (18) |
O3ii—Cd1—O2i | 123.16 (4) | C9—C8—H8 | 119.7 |
O2—Cd1—O2i | 72.95 (5) | C7—C8—H8 | 119.7 |
N1—Cd1—O3iii | 79.12 (6) | C10—C9—C8 | 119.12 (17) |
O1—Cd1—O3iii | 78.98 (5) | C10—C9—H9 | 120.4 |
O4ii—Cd1—O3iii | 123.42 (5) | C8—C9—H9 | 120.4 |
O3ii—Cd1—O3iii | 75.88 (5) | C11—C10—O5 | 115.34 (17) |
O2—Cd1—O3iii | 90.69 (4) | C11—C10—C9 | 120.91 (17) |
O2i—Cd1—O3iii | 155.99 (4) | O5—C10—C9 | 123.70 (17) |
N1—Cd1—C19 | 121.50 (6) | C12—C11—C10 | 119.67 (18) |
O1—Cd1—C19 | 27.35 (5) | C12—C11—H11 | 120.2 |
O4ii—Cd1—C19 | 112.60 (6) | C10—C11—H11 | 120.2 |
O3ii—Cd1—C19 | 136.69 (5) | C11—C12—C7 | 120.37 (17) |
O2—Cd1—C19 | 27.95 (5) | C11—C12—H12 | 119.8 |
O2i—Cd1—C19 | 89.30 (5) | C7—C12—H12 | 119.8 |
O3iii—Cd1—C19 | 83.38 (5) | C14—C13—C18 | 121.42 (18) |
N1—Cd1—C20ii | 109.01 (6) | C14—C13—O5 | 119.7 (2) |
O1—Cd1—C20ii | 102.75 (5) | C18—C13—O5 | 118.7 (2) |
O4ii—Cd1—C20ii | 27.33 (5) | C13—C14—C15 | 119.1 (2) |
O3ii—Cd1—C20ii | 27.64 (5) | C13—C14—H14 | 120.5 |
O2—Cd1—C20ii | 153.30 (5) | C15—C14—H14 | 120.5 |
O2i—Cd1—C20ii | 102.15 (5) | C16—C15—C14 | 120.85 (19) |
O3iii—Cd1—C20ii | 100.21 (5) | C16—C15—H15 | 119.6 |
C19—Cd1—C20ii | 128.95 (5) | C14—C15—H15 | 119.6 |
C5—N1—C1 | 118.72 (15) | C15—C16—C17 | 118.86 (17) |
C5—N1—Cd1 | 121.52 (11) | C15—C16—C20 | 120.60 (16) |
C1—N1—Cd1 | 119.57 (12) | C17—C16—C20 | 120.51 (17) |
C19—O1—Cd1 | 93.95 (11) | C18—C17—C16 | 120.5 (2) |
C19—O2—Cd1 | 89.43 (10) | C18—C17—H17 | 119.7 |
C19—O2—Cd1i | 121.99 (11) | C16—C17—H17 | 119.7 |
Cd1—O2—Cd1i | 107.05 (5) | C13—C18—C17 | 119.2 (2) |
C20—O3—Cd1iv | 90.99 (11) | C13—C18—H18 | 120.4 |
C20—O3—Cd1iii | 147.54 (12) | C17—C18—H18 | 120.4 |
Cd1iv—O3—Cd1iii | 104.12 (5) | O1—C19—O2 | 121.25 (16) |
C20—O4—Cd1iv | 92.88 (11) | O1—C19—C7 | 119.80 (16) |
C10—O5—C13 | 118.23 (15) | O2—C19—C7 | 118.93 (15) |
N1—C1—C2 | 121.80 (17) | O1—C19—Cd1 | 58.70 (9) |
N1—C1—H1 | 119.1 | O2—C19—Cd1 | 62.62 (9) |
C2—C1—H1 | 119.1 | C7—C19—Cd1 | 178.09 (12) |
C1—C2—C3 | 119.11 (18) | O4—C20—O3 | 121.15 (16) |
C1—C2—H2 | 120.4 | O4—C20—C16 | 119.20 (16) |
C3—C2—H2 | 120.4 | O3—C20—C16 | 119.65 (16) |
C2—C3—C4 | 120.17 (17) | O4—C20—Cd1iv | 59.79 (9) |
C2—C3—H3 | 119.9 | O3—C20—Cd1iv | 61.37 (9) |
C4—C3—H3 | 119.9 | C16—C20—Cd1iv | 178.49 (13) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1, y, z−1; (iii) −x+1, −y+1, −z+2; (iv) x+1, y, z+1; (v) −x+1, −y+2, −z+1. |