The water-coordinated Cd atom in the title compound, [Cd(C5H3N2O4)(H2O)2], lies on an inversion centre and is N,O-chelated by imidazole-4,5-dicarboxylate anions, defining an octahedral environment. The structure is isomorphous with the Mn analogue [Ma, Chen, Chen & Liu (2003). Acta Cryst. C59, m516–m518].
Supporting information
CCDC reference: 231803
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
(C-C) = 0.004 Å
- R factor = 0.030
- wR factor = 0.052
- Data-to-parameter ratio = 11.6
checkCIF/PLATON results
No syntax errors found
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.492 0.752
Tmin' and Tmax expected: 0.595 0.752
RR' = 0.827
Please check that your absorption correction is appropriate.
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.740
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.81
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 1
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat
O3 -H3 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
O1W -H1W2 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.95(3), Rep 0.950(10) ...... 3.00 su-Rat
C5 -H5 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.850(10) ...... 3.00 su-Rat
O3 -H3 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(3), Rep 0.840(10) ...... 3.00 su-Rat
O1W -H2# 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.04(3), Rep 2.030(10) ...... 3.00 su-Rat
H2 -O3 1.555 2.465
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
13 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
1 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: Please provide details; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
trans-Diaquabis(1
H-imidazole-4,5-dicarboxylato-
κ2N3,
O4)cadmium(II)
top
Crystal data top
[Cd(C5H3N2O4)(H2O)2] | F(000) = 452 |
Mr = 458.62 | Dx = 2.118 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 2270 reflections |
a = 5.0407 (7) Å | θ = 3.4–27.0° |
b = 23.036 (3) Å | µ = 1.59 mm−1 |
c = 6.6601 (9) Å | T = 298 K |
β = 111.569 (2)° | Block, colourless |
V = 719.2 (2) Å3 | 0.32 × 0.26 × 0.18 mm |
Z = 2 | |
Data collection top
Bruker Model CCD area-detector diffractometer | 1571 independent reflections |
Radiation source: fine-focus sealed tube | 1127 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.055 |
φ and ω scans | θmax = 27.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −6→6 |
Tmin = 0.492, Tmax = 0.752 | k = −29→16 |
4035 measured reflections | l = −8→8 |
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)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.052 | All H-atom parameters refined |
S = 0.74 | w = 1/[σ2(Fo2) + (0.0158P)2] where P = (Fo2 + 2Fc2)/3 |
1571 reflections | (Δ/σ)max = 0.001 |
135 parameters | Δρmax = 0.87 e Å−3 |
5 restraints | Δρmin = −1.00 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.5000 | 0.5000 | 0.5000 | 0.0292 (1) | |
O1 | 0.6581 (4) | 0.5276 (1) | 0.2269 (3) | 0.0300 (5) | |
O2 | 0.6799 (4) | 0.6012 (1) | 0.0176 (3) | 0.0329 (5) | |
O3 | 0.5488 (5) | 0.7064 (1) | −0.0286 (4) | 0.0411 (6) | |
O4 | 0.3453 (5) | 0.7694 (1) | 0.1176 (4) | 0.0438 (6) | |
O1W | 0.9044 (5) | 0.5447 (1) | 0.7493 (4) | 0.0371 (6) | |
N1 | 0.3411 (5) | 0.5916 (1) | 0.4078 (4) | 0.0241 (6) | |
N2 | 0.2224 (6) | 0.6829 (1) | 0.3660 (4) | 0.0269 (6) | |
C1 | 0.6024 (6) | 0.5782 (1) | 0.1599 (5) | 0.0268 (7) | |
C2 | 0.4366 (6) | 0.6148 (1) | 0.2561 (5) | 0.0230 (7) | |
C3 | 0.3628 (6) | 0.6722 (1) | 0.2289 (5) | 0.0233 (7) | |
C4 | 0.4168 (7) | 0.7201 (2) | 0.1014 (5) | 0.0315 (8) | |
C5 | 0.2144 (6) | 0.6339 (1) | 0.4698 (5) | 0.0277 (7) | |
H3 | 0.617 (7) | 0.672 (1) | −0.015 (6) | 0.06 (1)* | |
H2 | 0.160 (6) | 0.716 (1) | 0.378 (5) | 0.03 (1)* | |
H1W1 | 1.046 (4) | 0.523 (1) | 0.790 (5) | 0.05 (1)* | |
H1W2 | 0.862 (7) | 0.556 (2) | 0.854 (4) | 0.05 (1)* | |
H5 | 0.121 (5) | 0.633 (1) | 0.570 (4) | 0.03 (1)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0386 (2) | 0.0201 (2) | 0.0319 (2) | 0.0035 (2) | 0.0166 (2) | 0.0058 (2) |
O1 | 0.040 (1) | 0.023 (1) | 0.034 (1) | 0.010 (1) | 0.021 (1) | 0.005 (1) |
O2 | 0.047 (1) | 0.028 (1) | 0.035 (1) | 0.005 (1) | 0.027 (1) | 0.003 (1) |
O3 | 0.060 (2) | 0.025 (1) | 0.054 (2) | 0.005 (1) | 0.039 (1) | 0.011 (1) |
O4 | 0.059 (2) | 0.021 (1) | 0.060 (2) | 0.007 (1) | 0.033 (1) | 0.010 (1) |
O1W | 0.035 (1) | 0.038 (2) | 0.040 (2) | 0.009 (1) | 0.016 (1) | −0.006 (1) |
N1 | 0.029 (1) | 0.021 (1) | 0.025 (1) | 0.003 (1) | 0.013 (1) | 0.004 (1) |
N2 | 0.035 (2) | 0.018 (1) | 0.032 (2) | 0.006 (1) | 0.018 (1) | −0.001 (1) |
C1 | 0.028 (2) | 0.026 (2) | 0.026 (2) | 0.000 (2) | 0.010 (1) | −0.004 (2) |
C2 | 0.027 (2) | 0.023 (2) | 0.021 (2) | −0.002 (1) | 0.012 (1) | −0.002 (1) |
C3 | 0.028 (2) | 0.022 (2) | 0.023 (2) | 0.002 (1) | 0.012 (1) | 0.002 (1) |
C4 | 0.033 (2) | 0.028 (2) | 0.034 (2) | 0.002 (2) | 0.013 (2) | 0.005 (2) |
C5 | 0.033 (2) | 0.028 (2) | 0.027 (2) | 0.003 (2) | 0.017 (2) | 0.000 (2) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.260 (2) | N1—C2 | 1.377 (3) |
Cd1—N1i | 2.260 (2) | N2—C5 | 1.331 (4) |
Cd1—O1 | 2.326 (2) | N2—C3 | 1.368 (3) |
Cd1—O1i | 2.326 (2) | C1—C2 | 1.487 (4) |
Cd1—O1W | 2.342 (2) | C2—C3 | 1.368 (4) |
Cd1—O1Wi | 2.342 (2) | C3—C4 | 1.477 (4) |
O1—C1 | 1.244 (3) | O3—H3 | 0.85 (1) |
O2—C1 | 1.266 (3) | O1W—H1W1 | 0.83 (1) |
O3—C4 | 1.310 (4) | O1W—H1W2 | 0.84 (1) |
O4—C4 | 1.207 (4) | N2—H2 | 0.84 (1) |
N1—C5 | 1.313 (3) | C5—H5 | 0.95 (1) |
| | | |
N1—Cd1—N1i | 180.0 (1) | O1—C1—C2 | 117.8 (3) |
N1—Cd1—O1 | 73.9 (1) | O2—C1—C2 | 117.6 (3) |
N1—Cd1—O1i | 106.1 (1) | C3—C2—N1 | 108.8 (2) |
N1—Cd1—O1W | 84.9 (1) | C3—C2—C1 | 131.3 (3) |
N1—Cd1—O1Wi | 95.1 (1) | N1—C2—C1 | 119.9 (3) |
N1i—Cd1—O1 | 106.1 (1) | N2—C3—C2 | 105.5 (3) |
N1i—Cd1—O1i | 73.9 (1) | N2—C3—C4 | 119.9 (3) |
N1i—Cd1—O1W | 95.1 (1) | C2—C3—C4 | 134.4 (3) |
N1i—Cd1—O1Wi | 84.9 (1) | O4—C4—O3 | 121.8 (3) |
O1—Cd1—O1i | 180.0 (1) | O4—C4—C3 | 121.7 (3) |
O1—Cd1—O1W | 88.6 (1) | O3—C4—C3 | 116.5 (3) |
O1—Cd1—O1Wi | 91.4 (1) | N1—C5—N2 | 110.8 (3) |
O1i—Cd1—O1Wi | 88.6 (1) | C4—O3—H3 | 116 (3) |
O1i—Cd1—O1W | 91.4 (1) | Cd1—O1W—H1W1 | 112 (2) |
O1W—Cd1—O1Wi | 180.0 (1) | Cd1—O1W—H1W2 | 108 (2) |
C1—O1—Cd1 | 116.1 (2) | H1W1—O1W—H1W2 | 112 (3) |
C5—N1—C2 | 106.5 (2) | C5—N2—H2 | 129 (2) |
C5—N1—Cd1 | 140.6 (2) | C3—N2—H2 | 122 (2) |
C2—N1—Cd1 | 112.2 (2) | N1—C5—H5 | 129 (2) |
C5—N2—C3 | 108.4 (3) | N2—C5—H5 | 120 (2) |
O1—C1—O2 | 124.7 (3) | | |
| | | |
N1—Cd1—O1—C1 | 3.1 (2) | O1—C1—C2—C3 | 174.3 (3) |
N1i—Cd1—O1—C1 | −176.9 (2) | O2—C1—C2—C3 | −4.8 (5) |
O1Wi—Cd1—O1—C1 | 97.9 (2) | O1—C1—C2—N1 | −2.5 (4) |
O1W—Cd1—O1—C1 | −82.1 (2) | O2—C1—C2—N1 | 178.4 (3) |
O1—Cd1—N1—C5 | −172.4 (3) | C5—N2—C3—C2 | 0.1 (3) |
O1i—Cd1—N1—C5 | 7.6 (3) | C5—N2—C3—C4 | −176.7 (3) |
O1Wi—Cd1—N1—C5 | 97.6 (3) | N1—C2—C3—N2 | 0.0 (3) |
O1W—Cd1—N1—C5 | −82.4 (3) | C1—C2—C3—N2 | −177.1 (3) |
O1—Cd1—N1—C2 | −4.1 (2) | N1—C2—C3—C4 | 176.1 (3) |
O1i—Cd1—N1—C2 | 176.0 (2) | C1—C2—C3—C4 | −1.0 (6) |
O1Wi—Cd1—N1—C2 | −94.1 (2) | N2—C3—C4—O4 | 1.6 (5) |
O1W—Cd1—N1—C2 | 85.9 (2) | C2—C3—C4—O4 | −174.1 (3) |
Cd1—O1—C1—O2 | 177.5 (2) | N2—C3—C4—O3 | −179.1 (3) |
Cd1—O1—C1—C2 | −1.5 (3) | C2—C3—C4—O3 | 5.3 (5) |
C5—N1—C2—C3 | −0.1 (3) | C2—N1—C5—N2 | 0.2 (4) |
Cd1—N1—C2—C3 | −172.4 (2) | Cd1—N1—C5—N2 | 168.9 (2) |
C5—N1—C2—C1 | 177.3 (3) | C3—N2—C5—N1 | −0.2 (4) |
Cd1—N1—C2—C1 | 5.0 (3) | | |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O2 | 0.85 (1) | 1.67 (1) | 2.503 (3) | 166 (4) |
O1W—H1W1···O1ii | 0.83 (1) | 1.93 (2) | 2.721 (3) | 159 (3) |
O1W—H1W2···O2iii | 0.84 (1) | 1.96 (2) | 2.766 (3) | 160 (3) |
N2—H2···O3iv | 0.84 (1) | 2.03 (1) | 2.865 (3) | 169 (3) |
Symmetry codes: (ii) −x+2, −y+1, −z+1; (iii) x, y, z+1; (iv) x−1/2, −y+3/2, z+1/2. |