In the title compound, [Cd(C8H4O4)(C3H4N2)2(H2O)]n, the Cd center is six-coordinated by three O atoms from two benzene-1,3-dicarboxylate dianions, two N atoms from two imidazole ligands and one water molecule in a distorted octahedral geometry. The benzene-1,3-dicarboxylate dianion acts as a bridge, resulting in a one-dimensional chain-like structure.
Supporting information
CCDC reference: 640341
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (C-C) = 0.005 Å
- R factor = 0.031
- wR factor = 0.074
- Data-to-parameter ratio = 14.8
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.90 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: XSCANS (Bruker, 1998); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
catena-Poly[[aqua(1
H-imidazole-
κN3)cadmium(II)]-µ-benzene-1,3- dicarboxylato-
κ3O,
O':
O'']
top
Crystal data top
[Cd(C8H4O4)(C3H4N2)2(H2O)] | F(000) = 856 |
Mr = 430.69 | Dx = 1.707 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 3256 reflections |
a = 8.5814 (17) Å | θ = 2.1–26.0° |
b = 19.426 (4) Å | µ = 1.34 mm−1 |
c = 10.118 (2) Å | T = 292 K |
β = 96.62 (3)° | Block, colorless |
V = 1675.5 (6) Å3 | 0.10 × 0.10 × 0.10 mm |
Z = 4 | |
Data collection top
Bruker P4 diffractometer | 2535 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.031 |
Graphite monochromator | θmax = 26.0°, θmin = 2.1° |
ω scans | h = −10→9 |
8883 measured reflections | k = −23→11 |
3296 independent reflections | l = −12→12 |
Refinement top
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)] = 0.031 | Hydrogen site location: difmap and geom |
wR(F2) = 0.074 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0344P)2 + 0.2376P] where P = (Fo2 + 2Fc2)/3 |
3296 reflections | (Δ/σ)max = 0.005 |
223 parameters | Δρmax = 0.52 e Å−3 |
3 restraints | Δρmin = −0.59 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.62575 (3) | 0.126499 (13) | −0.00522 (2) | 0.03559 (10) | |
C1 | 0.5187 (4) | 0.09638 (18) | 0.2509 (3) | 0.0376 (8) | |
C2 | 0.4269 (4) | 0.08147 (17) | 0.3648 (3) | 0.0331 (7) | |
C3 | 0.2763 (4) | 0.0551 (2) | 0.3427 (3) | 0.0486 (10) | |
H3 | 0.2317 | 0.0460 | 0.2562 | 0.058* | |
C4 | 0.1916 (5) | 0.0421 (2) | 0.4486 (4) | 0.0620 (12) | |
H4 | 0.0908 | 0.0240 | 0.4332 | 0.074* | |
C5 | 0.2567 (4) | 0.0560 (2) | 0.5771 (4) | 0.0511 (10) | |
H5 | 0.1993 | 0.0476 | 0.6480 | 0.061* | |
C6 | 0.4068 (4) | 0.08246 (18) | 0.6005 (3) | 0.0363 (8) | |
C7 | 0.4910 (4) | 0.09442 (17) | 0.4950 (3) | 0.0349 (8) | |
H7 | 0.5926 | 0.1115 | 0.5111 | 0.042* | |
C8 | 0.4787 (5) | 0.09777 (19) | 0.7409 (3) | 0.0468 (9) | |
C9 | 0.4551 (5) | 0.2715 (2) | −0.0865 (4) | 0.0598 (11) | |
H9 | 0.4486 | 0.2583 | −0.1753 | 0.072* | |
C10 | 0.4217 (5) | 0.3304 (2) | 0.0894 (5) | 0.0601 (11) | |
H10 | 0.3900 | 0.3638 | 0.1466 | 0.072* | |
C11 | 0.5107 (5) | 0.2741 (2) | 0.1236 (4) | 0.0561 (10) | |
H11 | 0.5520 | 0.2627 | 0.2098 | 0.067* | |
C12 | 0.9356 (5) | 0.2230 (2) | 0.0358 (5) | 0.0681 (13) | |
H12 | 0.8739 | 0.2623 | 0.0369 | 0.082* | |
C13 | 1.0914 (5) | 0.2224 (3) | 0.0541 (6) | 0.0960 (19) | |
H13 | 1.1573 | 0.2601 | 0.0718 | 0.115* | |
C14 | 1.0032 (5) | 0.1198 (2) | 0.0178 (6) | 0.0835 (17) | |
H14 | 1.0006 | 0.0724 | 0.0043 | 0.100* | |
N1 | 0.5306 (3) | 0.23666 (16) | 0.0119 (3) | 0.0487 (8) | |
N2 | 0.3883 (4) | 0.32837 (18) | −0.0434 (4) | 0.0597 (9) | |
H20 | 0.3341 | 0.3581 | −0.0920 | 0.072* | |
N3 | 0.8796 (3) | 0.15874 (17) | 0.0155 (3) | 0.0435 (7) | |
N4 | 1.1341 (4) | 0.1569 (2) | 0.0420 (5) | 0.0996 (16) | |
H22 | 1.2286 | 0.1414 | 0.0486 | 0.120* | |
O1 | 0.6579 (3) | 0.11455 (15) | 0.2694 (2) | 0.0551 (7) | |
O2 | 0.4465 (3) | 0.09048 (13) | 0.1340 (2) | 0.0445 (6) | |
O3 | 0.4025 (4) | 0.08487 (16) | 0.8356 (2) | 0.0693 (9) | |
O4 | 0.6113 (4) | 0.12435 (16) | 0.7584 (2) | 0.0671 (9) | |
O5 | 0.7222 (3) | 0.01162 (13) | 0.0089 (2) | 0.0443 (6) | |
H1W | 0.705 (5) | −0.007 (2) | 0.084 (2) | 0.080* | |
H2W | 0.675 (5) | −0.0156 (18) | −0.050 (3) | 0.080* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02867 (14) | 0.04339 (16) | 0.03511 (15) | −0.00382 (12) | 0.00535 (10) | −0.00091 (12) |
C1 | 0.041 (2) | 0.042 (2) | 0.0301 (18) | 0.0000 (17) | 0.0062 (15) | −0.0018 (16) |
C2 | 0.0337 (18) | 0.0371 (19) | 0.0292 (17) | 0.0005 (15) | 0.0068 (14) | −0.0009 (14) |
C3 | 0.038 (2) | 0.075 (3) | 0.0319 (19) | −0.010 (2) | −0.0012 (15) | −0.0037 (19) |
C4 | 0.039 (2) | 0.104 (4) | 0.044 (2) | −0.018 (2) | 0.0100 (18) | 0.000 (2) |
C5 | 0.047 (2) | 0.073 (3) | 0.036 (2) | −0.003 (2) | 0.0174 (17) | 0.0031 (19) |
C6 | 0.0406 (19) | 0.0370 (19) | 0.0314 (17) | 0.0018 (16) | 0.0044 (14) | 0.0015 (15) |
C7 | 0.0327 (17) | 0.0390 (19) | 0.0327 (17) | −0.0026 (16) | 0.0032 (14) | −0.0014 (15) |
C8 | 0.066 (3) | 0.043 (2) | 0.0304 (19) | 0.004 (2) | 0.0037 (18) | 0.0020 (17) |
C9 | 0.054 (3) | 0.070 (3) | 0.056 (3) | 0.014 (2) | 0.012 (2) | 0.011 (2) |
C10 | 0.049 (2) | 0.057 (3) | 0.074 (3) | 0.006 (2) | 0.005 (2) | −0.012 (2) |
C11 | 0.050 (2) | 0.057 (3) | 0.059 (3) | 0.002 (2) | −0.0065 (19) | −0.004 (2) |
C12 | 0.043 (2) | 0.048 (3) | 0.113 (4) | −0.009 (2) | 0.011 (2) | 0.004 (3) |
C13 | 0.041 (3) | 0.063 (3) | 0.181 (6) | −0.020 (3) | 0.002 (3) | 0.021 (4) |
C14 | 0.032 (2) | 0.053 (3) | 0.165 (5) | −0.003 (2) | 0.007 (3) | 0.004 (3) |
N1 | 0.0447 (18) | 0.0509 (19) | 0.0499 (18) | 0.0086 (16) | 0.0025 (15) | 0.0042 (16) |
N2 | 0.0465 (19) | 0.056 (2) | 0.077 (3) | 0.0137 (18) | 0.0068 (17) | 0.0178 (19) |
N3 | 0.0272 (15) | 0.0452 (18) | 0.058 (2) | −0.0051 (15) | 0.0036 (13) | 0.0014 (15) |
N4 | 0.032 (2) | 0.074 (3) | 0.193 (5) | 0.001 (2) | 0.012 (3) | 0.019 (3) |
O1 | 0.0412 (15) | 0.084 (2) | 0.0411 (14) | −0.0193 (14) | 0.0099 (11) | −0.0044 (14) |
O2 | 0.0463 (14) | 0.0587 (16) | 0.0290 (12) | −0.0091 (13) | 0.0065 (11) | −0.0026 (11) |
O3 | 0.100 (2) | 0.081 (2) | 0.0283 (13) | −0.0249 (19) | 0.0135 (14) | 0.0031 (14) |
O4 | 0.0665 (19) | 0.097 (2) | 0.0357 (15) | −0.0191 (18) | −0.0014 (13) | −0.0078 (15) |
O5 | 0.0473 (15) | 0.0423 (15) | 0.0441 (14) | −0.0054 (12) | 0.0082 (12) | −0.0010 (12) |
Geometric parameters (Å, º) top
Cd1—N3 | 2.253 (3) | C9—N1 | 1.311 (5) |
Cd1—N1 | 2.304 (3) | C9—N2 | 1.340 (5) |
Cd1—O2 | 2.310 (2) | C9—H9 | 0.9300 |
Cd1—O5 | 2.379 (3) | C10—N2 | 1.342 (5) |
Cd1—O4i | 2.381 (3) | C10—C11 | 1.355 (6) |
Cd1—O3i | 2.491 (3) | C10—H10 | 0.9300 |
C1—O1 | 1.239 (4) | C11—N1 | 1.371 (5) |
C1—O2 | 1.276 (4) | C11—H11 | 0.9300 |
C1—C2 | 1.497 (4) | C12—C13 | 1.328 (6) |
C2—C3 | 1.385 (5) | C12—N3 | 1.345 (5) |
C2—C7 | 1.391 (4) | C12—H12 | 0.9300 |
C3—C4 | 1.386 (5) | C13—N4 | 1.334 (7) |
C3—H3 | 0.9300 | C13—H13 | 0.9300 |
C4—C5 | 1.381 (5) | C14—N3 | 1.301 (5) |
C4—H4 | 0.9300 | C14—N4 | 1.334 (6) |
C5—C6 | 1.381 (5) | C14—H14 | 0.9300 |
C5—H5 | 0.9300 | N2—H20 | 0.8600 |
C6—C7 | 1.376 (4) | N4—H22 | 0.8600 |
C6—C8 | 1.512 (5) | O3—Cd1ii | 2.491 (3) |
C7—H7 | 0.9300 | O4—Cd1ii | 2.381 (3) |
C8—O4 | 1.244 (5) | O5—H1W | 0.872 (18) |
C8—O3 | 1.246 (4) | O5—H2W | 0.866 (18) |
| | | |
N3—Cd1—N1 | 94.71 (11) | O3—C8—C6 | 119.3 (4) |
N3—Cd1—O2 | 137.06 (9) | N1—C9—N2 | 111.8 (4) |
N1—Cd1—O2 | 88.22 (10) | N1—C9—H9 | 124.1 |
N3—Cd1—O5 | 85.95 (10) | N2—C9—H9 | 124.1 |
N1—Cd1—O5 | 172.20 (10) | N2—C10—C11 | 106.3 (4) |
O2—Cd1—O5 | 86.03 (9) | N2—C10—H10 | 126.9 |
N3—Cd1—O4i | 92.05 (11) | C11—C10—H10 | 126.9 |
N1—Cd1—O4i | 96.54 (11) | C10—C11—N1 | 109.7 (4) |
O2—Cd1—O4i | 130.23 (9) | C10—C11—H11 | 125.1 |
O5—Cd1—O4i | 91.21 (10) | N1—C11—H11 | 125.1 |
N3—Cd1—O3i | 144.43 (10) | C13—C12—N3 | 110.4 (4) |
N1—Cd1—O3i | 95.57 (11) | C13—C12—H12 | 124.8 |
O2—Cd1—O3i | 77.26 (8) | N3—C12—H12 | 124.8 |
O5—Cd1—O3i | 88.31 (10) | C12—C13—N4 | 106.2 (4) |
O4i—Cd1—O3i | 52.98 (9) | C12—C13—H13 | 126.9 |
O1—C1—O2 | 121.5 (3) | N4—C13—H13 | 126.9 |
O1—C1—C2 | 121.5 (3) | N3—C14—N4 | 110.9 (4) |
O2—C1—C2 | 117.0 (3) | N3—C14—H14 | 124.5 |
C3—C2—C7 | 118.6 (3) | N4—C14—H14 | 124.5 |
C3—C2—C1 | 120.8 (3) | C9—N1—C11 | 104.7 (3) |
C7—C2—C1 | 120.6 (3) | C9—N1—Cd1 | 124.8 (3) |
C4—C3—C2 | 120.4 (3) | C11—N1—Cd1 | 129.3 (3) |
C4—C3—H3 | 119.8 | C9—N2—C10 | 107.5 (3) |
C2—C3—H3 | 119.8 | C9—N2—H20 | 126.3 |
C5—C4—C3 | 120.1 (4) | C10—N2—H20 | 126.3 |
C5—C4—H4 | 120.0 | C14—N3—C12 | 105.1 (3) |
C3—C4—H4 | 120.0 | C14—N3—Cd1 | 128.1 (3) |
C6—C5—C4 | 120.1 (3) | C12—N3—Cd1 | 126.7 (3) |
C6—C5—H5 | 119.9 | C14—N4—C13 | 107.3 (4) |
C4—C5—H5 | 119.9 | C14—N4—H22 | 126.4 |
C7—C6—C5 | 119.5 (3) | C13—N4—H22 | 126.3 |
C7—C6—C8 | 120.1 (3) | C1—O2—Cd1 | 104.6 (2) |
C5—C6—C8 | 120.4 (3) | C8—O3—Cd1ii | 90.0 (2) |
C6—C7—C2 | 121.3 (3) | C8—O4—Cd1ii | 95.2 (2) |
C6—C7—H7 | 119.4 | Cd1—O5—H1W | 111 (3) |
C2—C7—H7 | 119.4 | Cd1—O5—H2W | 114 (3) |
O4—C8—O3 | 121.7 (3) | H1W—O5—H2W | 103 (2) |
O4—C8—C6 | 118.9 (3) | | |
Symmetry codes: (i) x, y, z−1; (ii) x, y, z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H20···O1iii | 0.86 | 2.01 | 2.804 (4) | 153 |
O5—H1W···O3iv | 0.87 (2) | 1.99 (3) | 2.743 (4) | 144 (3) |
O5—H2W···O2v | 0.87 (2) | 1.93 (2) | 2.763 (3) | 162 (3) |
Symmetry codes: (iii) x−1/2, −y+1/2, z−1/2; (iv) −x+1, −y, −z+1; (v) −x+1, −y, −z. |