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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026916/tk6143sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026916/tk6143Isup2.hkl
Contains datablock I

CCDC reference: 231803

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](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

Computing details top

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(1H-imidazole-4,5-dicarboxylato-κ2N3,O4)cadmium(II) top
Crystal data top
[Cd(C5H3N2O4)(H2O)2]F(000) = 452
Mr = 458.62Dx = 2.118 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 2270 reflections
a = 5.0407 (7) Åθ = 3.4–27.0°
b = 23.036 (3) ŵ = 1.59 mm1
c = 6.6601 (9) ÅT = 298 K
β = 111.569 (2)°Block, colourless
V = 719.2 (2) Å30.32 × 0.26 × 0.18 mm
Z = 2
Data collection top
Bruker Model CCD area-detector
diffractometer
1571 independent reflections
Radiation source: fine-focus sealed tube1127 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.055
φ and ω scansθmax = 27.0°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 66
Tmin = 0.492, Tmax = 0.752k = 2916
4035 measured reflectionsl = 88
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.052All 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 parametersΔρmax = 0.87 e Å3
5 restraintsΔρmin = 1.00 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cd10.50000.50000.50000.0292 (1)
O10.6581 (4)0.5276 (1)0.2269 (3)0.0300 (5)
O20.6799 (4)0.6012 (1)0.0176 (3)0.0329 (5)
O30.5488 (5)0.7064 (1)0.0286 (4)0.0411 (6)
O40.3453 (5)0.7694 (1)0.1176 (4)0.0438 (6)
O1W0.9044 (5)0.5447 (1)0.7493 (4)0.0371 (6)
N10.3411 (5)0.5916 (1)0.4078 (4)0.0241 (6)
N20.2224 (6)0.6829 (1)0.3660 (4)0.0269 (6)
C10.6024 (6)0.5782 (1)0.1599 (5)0.0268 (7)
C20.4366 (6)0.6148 (1)0.2561 (5)0.0230 (7)
C30.3628 (6)0.6722 (1)0.2289 (5)0.0233 (7)
C40.4168 (7)0.7201 (2)0.1014 (5)0.0315 (8)
C50.2144 (6)0.6339 (1)0.4698 (5)0.0277 (7)
H30.617 (7)0.672 (1)0.015 (6)0.06 (1)*
H20.160 (6)0.716 (1)0.378 (5)0.03 (1)*
H1W11.046 (4)0.523 (1)0.790 (5)0.05 (1)*
H1W20.862 (7)0.556 (2)0.854 (4)0.05 (1)*
H50.121 (5)0.633 (1)0.570 (4)0.03 (1)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0386 (2)0.0201 (2)0.0319 (2)0.0035 (2)0.0166 (2)0.0058 (2)
O10.040 (1)0.023 (1)0.034 (1)0.010 (1)0.021 (1)0.005 (1)
O20.047 (1)0.028 (1)0.035 (1)0.005 (1)0.027 (1)0.003 (1)
O30.060 (2)0.025 (1)0.054 (2)0.005 (1)0.039 (1)0.011 (1)
O40.059 (2)0.021 (1)0.060 (2)0.007 (1)0.033 (1)0.010 (1)
O1W0.035 (1)0.038 (2)0.040 (2)0.009 (1)0.016 (1)0.006 (1)
N10.029 (1)0.021 (1)0.025 (1)0.003 (1)0.013 (1)0.004 (1)
N20.035 (2)0.018 (1)0.032 (2)0.006 (1)0.018 (1)0.001 (1)
C10.028 (2)0.026 (2)0.026 (2)0.000 (2)0.010 (1)0.004 (2)
C20.027 (2)0.023 (2)0.021 (2)0.002 (1)0.012 (1)0.002 (1)
C30.028 (2)0.022 (2)0.023 (2)0.002 (1)0.012 (1)0.002 (1)
C40.033 (2)0.028 (2)0.034 (2)0.002 (2)0.013 (2)0.005 (2)
C50.033 (2)0.028 (2)0.027 (2)0.003 (2)0.017 (2)0.000 (2)
Geometric parameters (Å, º) top
Cd1—N12.260 (2)N1—C21.377 (3)
Cd1—N1i2.260 (2)N2—C51.331 (4)
Cd1—O12.326 (2)N2—C31.368 (3)
Cd1—O1i2.326 (2)C1—C21.487 (4)
Cd1—O1W2.342 (2)C2—C31.368 (4)
Cd1—O1Wi2.342 (2)C3—C41.477 (4)
O1—C11.244 (3)O3—H30.85 (1)
O2—C11.266 (3)O1W—H1W10.83 (1)
O3—C41.310 (4)O1W—H1W20.84 (1)
O4—C41.207 (4)N2—H20.84 (1)
N1—C51.313 (3)C5—H50.95 (1)
N1—Cd1—N1i180.0 (1)O1—C1—C2117.8 (3)
N1—Cd1—O173.9 (1)O2—C1—C2117.6 (3)
N1—Cd1—O1i106.1 (1)C3—C2—N1108.8 (2)
N1—Cd1—O1W84.9 (1)C3—C2—C1131.3 (3)
N1—Cd1—O1Wi95.1 (1)N1—C2—C1119.9 (3)
N1i—Cd1—O1106.1 (1)N2—C3—C2105.5 (3)
N1i—Cd1—O1i73.9 (1)N2—C3—C4119.9 (3)
N1i—Cd1—O1W95.1 (1)C2—C3—C4134.4 (3)
N1i—Cd1—O1Wi84.9 (1)O4—C4—O3121.8 (3)
O1—Cd1—O1i180.0 (1)O4—C4—C3121.7 (3)
O1—Cd1—O1W88.6 (1)O3—C4—C3116.5 (3)
O1—Cd1—O1Wi91.4 (1)N1—C5—N2110.8 (3)
O1i—Cd1—O1Wi88.6 (1)C4—O3—H3116 (3)
O1i—Cd1—O1W91.4 (1)Cd1—O1W—H1W1112 (2)
O1W—Cd1—O1Wi180.0 (1)Cd1—O1W—H1W2108 (2)
C1—O1—Cd1116.1 (2)H1W1—O1W—H1W2112 (3)
C5—N1—C2106.5 (2)C5—N2—H2129 (2)
C5—N1—Cd1140.6 (2)C3—N2—H2122 (2)
C2—N1—Cd1112.2 (2)N1—C5—H5129 (2)
C5—N2—C3108.4 (3)N2—C5—H5120 (2)
O1—C1—O2124.7 (3)
N1—Cd1—O1—C13.1 (2)O1—C1—C2—C3174.3 (3)
N1i—Cd1—O1—C1176.9 (2)O2—C1—C2—C34.8 (5)
O1Wi—Cd1—O1—C197.9 (2)O1—C1—C2—N12.5 (4)
O1W—Cd1—O1—C182.1 (2)O2—C1—C2—N1178.4 (3)
O1—Cd1—N1—C5172.4 (3)C5—N2—C3—C20.1 (3)
O1i—Cd1—N1—C57.6 (3)C5—N2—C3—C4176.7 (3)
O1Wi—Cd1—N1—C597.6 (3)N1—C2—C3—N20.0 (3)
O1W—Cd1—N1—C582.4 (3)C1—C2—C3—N2177.1 (3)
O1—Cd1—N1—C24.1 (2)N1—C2—C3—C4176.1 (3)
O1i—Cd1—N1—C2176.0 (2)C1—C2—C3—C41.0 (6)
O1Wi—Cd1—N1—C294.1 (2)N2—C3—C4—O41.6 (5)
O1W—Cd1—N1—C285.9 (2)C2—C3—C4—O4174.1 (3)
Cd1—O1—C1—O2177.5 (2)N2—C3—C4—O3179.1 (3)
Cd1—O1—C1—C21.5 (3)C2—C3—C4—O35.3 (5)
C5—N1—C2—C30.1 (3)C2—N1—C5—N20.2 (4)
Cd1—N1—C2—C3172.4 (2)Cd1—N1—C5—N2168.9 (2)
C5—N1—C2—C1177.3 (3)C3—N2—C5—N10.2 (4)
Cd1—N1—C2—C15.0 (3)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O20.85 (1)1.67 (1)2.503 (3)166 (4)
O1W—H1W1···O1ii0.83 (1)1.93 (2)2.721 (3)159 (3)
O1W—H1W2···O2iii0.84 (1)1.96 (2)2.766 (3)160 (3)
N2—H2···O3iv0.84 (1)2.03 (1)2.865 (3)169 (3)
Symmetry codes: (ii) x+2, y+1, z+1; (iii) x, y, z+1; (iv) x1/2, y+3/2, z+1/2.
 

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