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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680700637X/hb2281sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680700637X/hb2281Isup2.hkl
Contains datablock I

CCDC reference: 640341

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.031
  • wR factor = 0.074
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

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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

Computing details top

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(1H-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 = 430.69Dx = 1.707 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3256 reflections
a = 8.5814 (17) Åθ = 2.1–26.0°
b = 19.426 (4) ŵ = 1.34 mm1
c = 10.118 (2) ÅT = 292 K
β = 96.62 (3)°Block, colorless
V = 1675.5 (6) Å30.10 × 0.10 × 0.10 mm
Z = 4
Data collection top
Bruker P4
diffractometer
2535 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.031
Graphite monochromatorθmax = 26.0°, θmin = 2.1°
ω scansh = 109
8883 measured reflectionsk = 2311
3296 independent reflectionsl = 1212
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: difmap and geom
wR(F2) = 0.074H 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 parametersΔρmax = 0.52 e Å3
3 restraintsΔρmin = 0.59 e Å3
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
xyzUiso*/Ueq
Cd10.62575 (3)0.126499 (13)0.00522 (2)0.03559 (10)
C10.5187 (4)0.09638 (18)0.2509 (3)0.0376 (8)
C20.4269 (4)0.08147 (17)0.3648 (3)0.0331 (7)
C30.2763 (4)0.0551 (2)0.3427 (3)0.0486 (10)
H30.23170.04600.25620.058*
C40.1916 (5)0.0421 (2)0.4486 (4)0.0620 (12)
H40.09080.02400.43320.074*
C50.2567 (4)0.0560 (2)0.5771 (4)0.0511 (10)
H50.19930.04760.64800.061*
C60.4068 (4)0.08246 (18)0.6005 (3)0.0363 (8)
C70.4910 (4)0.09442 (17)0.4950 (3)0.0349 (8)
H70.59260.11150.51110.042*
C80.4787 (5)0.09777 (19)0.7409 (3)0.0468 (9)
C90.4551 (5)0.2715 (2)0.0865 (4)0.0598 (11)
H90.44860.25830.17530.072*
C100.4217 (5)0.3304 (2)0.0894 (5)0.0601 (11)
H100.39000.36380.14660.072*
C110.5107 (5)0.2741 (2)0.1236 (4)0.0561 (10)
H110.55200.26270.20980.067*
C120.9356 (5)0.2230 (2)0.0358 (5)0.0681 (13)
H120.87390.26230.03690.082*
C131.0914 (5)0.2224 (3)0.0541 (6)0.0960 (19)
H131.15730.26010.07180.115*
C141.0032 (5)0.1198 (2)0.0178 (6)0.0835 (17)
H141.00060.07240.00430.100*
N10.5306 (3)0.23666 (16)0.0119 (3)0.0487 (8)
N20.3883 (4)0.32837 (18)0.0434 (4)0.0597 (9)
H200.33410.35810.09200.072*
N30.8796 (3)0.15874 (17)0.0155 (3)0.0435 (7)
N41.1341 (4)0.1569 (2)0.0420 (5)0.0996 (16)
H221.22860.14140.04860.120*
O10.6579 (3)0.11455 (15)0.2694 (2)0.0551 (7)
O20.4465 (3)0.09048 (13)0.1340 (2)0.0445 (6)
O30.4025 (4)0.08487 (16)0.8356 (2)0.0693 (9)
O40.6113 (4)0.12435 (16)0.7584 (2)0.0671 (9)
O50.7222 (3)0.01162 (13)0.0089 (2)0.0443 (6)
H1W0.705 (5)0.007 (2)0.084 (2)0.080*
H2W0.675 (5)0.0156 (18)0.050 (3)0.080*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02867 (14)0.04339 (16)0.03511 (15)0.00382 (12)0.00535 (10)0.00091 (12)
C10.041 (2)0.042 (2)0.0301 (18)0.0000 (17)0.0062 (15)0.0018 (16)
C20.0337 (18)0.0371 (19)0.0292 (17)0.0005 (15)0.0068 (14)0.0009 (14)
C30.038 (2)0.075 (3)0.0319 (19)0.010 (2)0.0012 (15)0.0037 (19)
C40.039 (2)0.104 (4)0.044 (2)0.018 (2)0.0100 (18)0.000 (2)
C50.047 (2)0.073 (3)0.036 (2)0.003 (2)0.0174 (17)0.0031 (19)
C60.0406 (19)0.0370 (19)0.0314 (17)0.0018 (16)0.0044 (14)0.0015 (15)
C70.0327 (17)0.0390 (19)0.0327 (17)0.0026 (16)0.0032 (14)0.0014 (15)
C80.066 (3)0.043 (2)0.0304 (19)0.004 (2)0.0037 (18)0.0020 (17)
C90.054 (3)0.070 (3)0.056 (3)0.014 (2)0.012 (2)0.011 (2)
C100.049 (2)0.057 (3)0.074 (3)0.006 (2)0.005 (2)0.012 (2)
C110.050 (2)0.057 (3)0.059 (3)0.002 (2)0.0065 (19)0.004 (2)
C120.043 (2)0.048 (3)0.113 (4)0.009 (2)0.011 (2)0.004 (3)
C130.041 (3)0.063 (3)0.181 (6)0.020 (3)0.002 (3)0.021 (4)
C140.032 (2)0.053 (3)0.165 (5)0.003 (2)0.007 (3)0.004 (3)
N10.0447 (18)0.0509 (19)0.0499 (18)0.0086 (16)0.0025 (15)0.0042 (16)
N20.0465 (19)0.056 (2)0.077 (3)0.0137 (18)0.0068 (17)0.0178 (19)
N30.0272 (15)0.0452 (18)0.058 (2)0.0051 (15)0.0036 (13)0.0014 (15)
N40.032 (2)0.074 (3)0.193 (5)0.001 (2)0.012 (3)0.019 (3)
O10.0412 (15)0.084 (2)0.0411 (14)0.0193 (14)0.0099 (11)0.0044 (14)
O20.0463 (14)0.0587 (16)0.0290 (12)0.0091 (13)0.0065 (11)0.0026 (11)
O30.100 (2)0.081 (2)0.0283 (13)0.0249 (19)0.0135 (14)0.0031 (14)
O40.0665 (19)0.097 (2)0.0357 (15)0.0191 (18)0.0014 (13)0.0078 (15)
O50.0473 (15)0.0423 (15)0.0441 (14)0.0054 (12)0.0082 (12)0.0010 (12)
Geometric parameters (Å, º) top
Cd1—N32.253 (3)C9—N11.311 (5)
Cd1—N12.304 (3)C9—N21.340 (5)
Cd1—O22.310 (2)C9—H90.9300
Cd1—O52.379 (3)C10—N21.342 (5)
Cd1—O4i2.381 (3)C10—C111.355 (6)
Cd1—O3i2.491 (3)C10—H100.9300
C1—O11.239 (4)C11—N11.371 (5)
C1—O21.276 (4)C11—H110.9300
C1—C21.497 (4)C12—C131.328 (6)
C2—C31.385 (5)C12—N31.345 (5)
C2—C71.391 (4)C12—H120.9300
C3—C41.386 (5)C13—N41.334 (7)
C3—H30.9300C13—H130.9300
C4—C51.381 (5)C14—N31.301 (5)
C4—H40.9300C14—N41.334 (6)
C5—C61.381 (5)C14—H140.9300
C5—H50.9300N2—H200.8600
C6—C71.376 (4)N4—H220.8600
C6—C81.512 (5)O3—Cd1ii2.491 (3)
C7—H70.9300O4—Cd1ii2.381 (3)
C8—O41.244 (5)O5—H1W0.872 (18)
C8—O31.246 (4)O5—H2W0.866 (18)
N3—Cd1—N194.71 (11)O3—C8—C6119.3 (4)
N3—Cd1—O2137.06 (9)N1—C9—N2111.8 (4)
N1—Cd1—O288.22 (10)N1—C9—H9124.1
N3—Cd1—O585.95 (10)N2—C9—H9124.1
N1—Cd1—O5172.20 (10)N2—C10—C11106.3 (4)
O2—Cd1—O586.03 (9)N2—C10—H10126.9
N3—Cd1—O4i92.05 (11)C11—C10—H10126.9
N1—Cd1—O4i96.54 (11)C10—C11—N1109.7 (4)
O2—Cd1—O4i130.23 (9)C10—C11—H11125.1
O5—Cd1—O4i91.21 (10)N1—C11—H11125.1
N3—Cd1—O3i144.43 (10)C13—C12—N3110.4 (4)
N1—Cd1—O3i95.57 (11)C13—C12—H12124.8
O2—Cd1—O3i77.26 (8)N3—C12—H12124.8
O5—Cd1—O3i88.31 (10)C12—C13—N4106.2 (4)
O4i—Cd1—O3i52.98 (9)C12—C13—H13126.9
O1—C1—O2121.5 (3)N4—C13—H13126.9
O1—C1—C2121.5 (3)N3—C14—N4110.9 (4)
O2—C1—C2117.0 (3)N3—C14—H14124.5
C3—C2—C7118.6 (3)N4—C14—H14124.5
C3—C2—C1120.8 (3)C9—N1—C11104.7 (3)
C7—C2—C1120.6 (3)C9—N1—Cd1124.8 (3)
C4—C3—C2120.4 (3)C11—N1—Cd1129.3 (3)
C4—C3—H3119.8C9—N2—C10107.5 (3)
C2—C3—H3119.8C9—N2—H20126.3
C5—C4—C3120.1 (4)C10—N2—H20126.3
C5—C4—H4120.0C14—N3—C12105.1 (3)
C3—C4—H4120.0C14—N3—Cd1128.1 (3)
C6—C5—C4120.1 (3)C12—N3—Cd1126.7 (3)
C6—C5—H5119.9C14—N4—C13107.3 (4)
C4—C5—H5119.9C14—N4—H22126.4
C7—C6—C5119.5 (3)C13—N4—H22126.3
C7—C6—C8120.1 (3)C1—O2—Cd1104.6 (2)
C5—C6—C8120.4 (3)C8—O3—Cd1ii90.0 (2)
C6—C7—C2121.3 (3)C8—O4—Cd1ii95.2 (2)
C6—C7—H7119.4Cd1—O5—H1W111 (3)
C2—C7—H7119.4Cd1—O5—H2W114 (3)
O4—C8—O3121.7 (3)H1W—O5—H2W103 (2)
O4—C8—C6118.9 (3)
Symmetry codes: (i) x, y, z1; (ii) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H20···O1iii0.862.012.804 (4)153
O5—H1W···O3iv0.87 (2)1.99 (3)2.743 (4)144 (3)
O5—H2W···O2v0.87 (2)1.93 (2)2.763 (3)162 (3)
Symmetry codes: (iii) x1/2, y+1/2, z1/2; (iv) x+1, y, z+1; (v) x+1, y, z.
 

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