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In the title neutral mononuclear complex, [Cd(H2IDC)2(H2O)3]·H2O (H2IDC is the 4-carb­oxy-1H-imidazole-5-carboxyl­ate anion, C5H3N2O4), the CdII atom is trans-coordinated by two H2IDC ligands and three aqua mol­ecules, displaying a distorted trigonal-bipyrimidal geometry. Inter­estingly, H2IDC coordinates in an N-monodentate fashion to the central CdII atom, which is unprecedented. A three-dimensional supramolecular network is generated through N—H...O and O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805025122/sj6130sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805025122/sj6130Isup2.hkl
Contains datablock I

CCDC reference: 283991

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.030
  • wR factor = 0.082
  • Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O1 PLAT420_ALERT_2_B D-H Without Acceptor O11 - H11A ... ?
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 - O5 .. 8.34 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cd1 - O11 .. 5.93 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.27 PLAT432_ALERT_2_C Short Inter X...Y Contact O6 .. C1 .. 2.92 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: APEX-II (Bruker, 2003); cell refinement: APEX-II and SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001) and DIAMOND (Brandenburg & Berndt, 1999); software used to prepare material for publication: SHELXTL.

Triaquabis(4-carboxy-1H-imidazole-5-carboxylato)cadmium(II) monohydrate top
Crystal data top
[Cd(C5H3N2O4)2(H2O)3]·H2OF(000) = 984
Mr = 494.66Dx = 1.989 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 6.8945 (9) ÅCell parameters from 4160 reflections
b = 17.432 (2) Åθ = 2.3–28.0°
c = 13.8726 (19) ŵ = 1.40 mm1
β = 97.771 (2)°T = 293 K
V = 1652.0 (4) Å3Block, pale yellow
Z = 40.38 × 0.16 × 0.10 mm
Data collection top
Bruker APEX-II CCD area-detector
diffractometer
2913 independent reflections
Radiation source: fine-focus sealed tube2547 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 25.0°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 88
Tmin = 0.602, Tmax = 0.870k = 2020
9284 measured reflectionsl = 1615
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) = 0.082H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.06P)2]
where P = (Fo2 + 2Fc2)/3
2913 reflections(Δ/σ)max = 0.002
254 parametersΔρmax = 1.08 e Å3
12 restraintsΔρmin = 0.63 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
Cd10.20253 (3)0.766981 (11)0.181577 (15)0.03706 (12)
O10.1202 (4)0.68883 (14)0.0999 (2)0.0717 (8)
O20.2349 (3)0.57266 (12)0.06718 (17)0.0478 (5)
H20.19500.52860.07620.072*
O30.1122 (3)0.44096 (12)0.09420 (16)0.0454 (5)
O40.1582 (3)0.38021 (12)0.16132 (15)0.0459 (5)
O50.3403 (3)0.91249 (12)0.21005 (16)0.0446 (5)
O60.2494 (3)1.03249 (13)0.18263 (17)0.0518 (6)
H6A0.15031.05560.15950.078*
O70.0415 (3)1.10409 (11)0.11224 (14)0.0409 (5)
O80.3400 (3)1.07928 (11)0.03779 (14)0.0406 (5)
O90.3702 (3)0.77932 (11)0.05186 (15)0.0447 (5)
H9A0.39130.73980.01890.054*
H9B0.33270.81940.01960.054*
O100.0879 (4)0.75886 (12)0.32848 (19)0.0516 (6)
H10A0.07240.71160.34060.062*
H10B0.00890.78840.33240.062*
O110.5103 (4)0.76518 (12)0.28174 (19)0.0523 (6)
H11A0.59560.77770.24570.063*
H11B0.49960.79480.32950.063*
N10.2411 (3)0.63827 (14)0.17727 (15)0.0360 (6)
N20.3485 (3)0.52061 (14)0.20013 (17)0.0370 (5)
H2A0.42620.48310.21780.044*
N30.0170 (3)0.85773 (12)0.12456 (16)0.0334 (5)
N40.2763 (3)0.92187 (13)0.06031 (18)0.0360 (5)
H4A0.39270.93110.03190.043*
C10.3918 (4)0.59493 (16)0.2106 (2)0.0385 (7)
H10.51310.61380.23800.046*
C20.0934 (4)0.58798 (16)0.14284 (18)0.0320 (6)
C30.0982 (4)0.62043 (17)0.1013 (2)0.0415 (7)
C40.1594 (4)0.51437 (16)0.15644 (19)0.0313 (6)
C50.0655 (4)0.43878 (15)0.13635 (19)0.0349 (6)
C60.1999 (4)0.85250 (16)0.0806 (2)0.0399 (7)
H60.26590.80660.06580.048*
C70.0214 (4)0.93416 (15)0.13238 (18)0.0291 (6)
C80.2168 (4)0.95985 (19)0.17800 (17)0.0349 (7)
C90.1390 (4)0.97568 (15)0.09228 (18)0.0294 (6)
C100.1784 (4)1.05914 (15)0.07972 (18)0.0322 (6)
O120.4462 (3)0.65402 (12)0.94844 (14)0.0509 (6)
H12B0.34660.62510.93660.061*
H12A0.54270.63580.98610.061*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02870 (16)0.02807 (17)0.05135 (17)0.00434 (8)0.00573 (10)0.00527 (8)
O10.0471 (14)0.0327 (13)0.122 (2)0.0075 (11)0.0355 (14)0.0020 (13)
O20.0333 (11)0.0364 (11)0.0673 (14)0.0001 (9)0.0165 (10)0.0049 (10)
O30.0334 (11)0.0348 (11)0.0642 (13)0.0047 (9)0.0070 (10)0.0005 (10)
O40.0405 (11)0.0275 (11)0.0686 (13)0.0013 (9)0.0033 (10)0.0031 (10)
O50.0294 (11)0.0399 (12)0.0590 (12)0.0061 (9)0.0149 (9)0.0002 (10)
O60.0351 (11)0.0337 (12)0.0778 (15)0.0033 (10)0.0240 (10)0.0031 (10)
O70.0350 (11)0.0281 (10)0.0554 (11)0.0013 (9)0.0093 (9)0.0039 (9)
O80.0269 (10)0.0309 (10)0.0602 (12)0.0058 (8)0.0081 (9)0.0073 (9)
O90.0487 (14)0.0290 (10)0.0564 (13)0.0044 (9)0.0075 (10)0.0043 (9)
O100.0564 (16)0.0310 (11)0.0688 (16)0.0071 (10)0.0140 (13)0.0086 (10)
O110.0405 (14)0.0498 (15)0.0625 (15)0.0059 (10)0.0081 (11)0.0002 (10)
N10.0268 (12)0.0316 (13)0.0465 (14)0.0008 (10)0.0064 (10)0.0038 (9)
N20.0270 (12)0.0303 (12)0.0511 (14)0.0049 (10)0.0038 (10)0.0050 (11)
N30.0229 (12)0.0259 (12)0.0490 (13)0.0014 (9)0.0034 (10)0.0047 (9)
N40.0188 (11)0.0289 (12)0.0570 (14)0.0004 (9)0.0069 (10)0.0049 (10)
C10.0263 (14)0.0329 (15)0.0522 (16)0.0019 (12)0.0094 (12)0.0013 (12)
C20.0268 (14)0.0303 (15)0.0367 (14)0.0004 (11)0.0040 (11)0.0024 (11)
C30.0293 (15)0.0338 (17)0.0566 (17)0.0020 (13)0.0118 (13)0.0024 (13)
C40.0247 (13)0.0328 (15)0.0354 (13)0.0016 (11)0.0002 (10)0.0023 (11)
C50.0334 (15)0.0303 (15)0.0408 (15)0.0017 (12)0.0051 (12)0.0010 (12)
C60.0285 (15)0.0261 (14)0.0618 (18)0.0019 (12)0.0067 (13)0.0038 (13)
C70.0227 (13)0.0279 (14)0.0350 (13)0.0000 (11)0.0023 (10)0.0005 (11)
C80.0273 (15)0.0363 (17)0.0380 (15)0.0009 (12)0.0061 (12)0.0018 (11)
C90.0243 (13)0.0297 (14)0.0331 (13)0.0016 (11)0.0003 (10)0.0019 (11)
C100.0299 (15)0.0307 (14)0.0350 (13)0.0012 (12)0.0012 (11)0.0011 (11)
O120.0342 (12)0.0438 (12)0.0691 (14)0.0030 (10)0.0141 (10)0.0021 (10)
Geometric parameters (Å, º) top
Cd1—N32.257 (2)N1—C11.317 (4)
Cd1—N12.261 (2)N1—C21.379 (3)
Cd1—O92.276 (2)N2—C11.333 (4)
Cd1—O102.288 (3)N2—C41.366 (3)
Cd1—O112.374 (2)N2—H2A0.8600
O1—C31.202 (4)N3—C61.327 (3)
O2—C31.298 (4)N3—C71.360 (3)
O2—H20.8200N4—C61.334 (4)
O3—C51.285 (3)N4—C91.364 (3)
O4—C51.230 (4)N4—H4A0.8600
O5—C81.226 (4)C1—H10.9300
O6—C81.286 (4)C2—C41.366 (4)
O6—H6A0.8200C2—C31.480 (4)
O7—C101.262 (3)C4—C51.478 (4)
O8—C101.236 (3)C6—H60.9300
O9—H9A0.8501C7—C91.375 (4)
O9—H9B0.8500C7—C81.478 (3)
O10—H10A0.8499C9—C101.486 (4)
O10—H10B0.8500O12—H12B0.8500
O11—H11A0.8505O12—H12A0.8500
O11—H11B0.8501
N3—Cd1—N1139.63 (8)C9—N4—H4A125.7
N3—Cd1—O992.57 (8)N1—C1—N2111.4 (2)
N1—Cd1—O989.93 (8)N1—C1—H1124.3
N3—Cd1—O1093.41 (8)N2—C1—H1124.3
N1—Cd1—O1091.04 (8)C4—C2—N1109.4 (2)
O9—Cd1—O10169.57 (9)C4—C2—C3132.5 (3)
N3—Cd1—O11135.91 (7)N1—C2—C3118.1 (2)
N1—Cd1—O1184.45 (7)O1—C3—O2123.1 (3)
O9—Cd1—O1187.41 (9)O1—C3—C2119.3 (3)
O10—Cd1—O1182.35 (10)O2—C3—C2117.5 (3)
C3—O2—H2109.5C2—C4—N2105.5 (2)
C8—O6—H6A109.5C2—C4—C5133.0 (3)
Cd1—O9—H9A119.4N2—C4—C5121.5 (2)
Cd1—O9—H9B110.1O4—C5—O3125.5 (3)
H9A—O9—H9B116.4O4—C5—C4119.3 (3)
Cd1—O10—H10A107.7O3—C5—C4115.2 (2)
Cd1—O10—H10B112.9N3—C6—N4111.0 (2)
H10A—O10—H10B116.9N3—C6—H6124.5
Cd1—O11—H11A106.6N4—C6—H6124.5
Cd1—O11—H11B106.4N3—C7—C9110.3 (2)
H11A—O11—H11B116.2N3—C7—C8119.2 (2)
C1—N1—C2105.5 (2)C9—C7—C8130.6 (3)
C1—N1—Cd1130.54 (19)O5—C8—O6122.5 (2)
C2—N1—Cd1123.76 (17)O5—C8—C7120.0 (3)
C1—N2—C4108.2 (2)O6—C8—C7117.6 (2)
C1—N2—H2A125.9N4—C9—C7104.8 (2)
C4—N2—H2A125.9N4—C9—C10121.8 (2)
C6—N3—C7105.5 (2)C7—C9—C10133.4 (2)
C6—N3—Cd1131.54 (18)O8—C10—O7125.1 (3)
C7—N3—Cd1123.00 (17)O8—C10—C9118.2 (2)
C6—N4—C9108.5 (2)O7—C10—C9116.7 (2)
C6—N4—H4A125.7H12B—O12—H12A116.2
N3—Cd1—N1—C1174.2 (2)N1—C2—C4—C5178.2 (3)
O9—Cd1—N1—C180.3 (3)C3—C2—C4—C50.9 (5)
O10—Cd1—N1—C189.3 (3)C1—N2—C4—C20.6 (3)
O11—Cd1—N1—C17.1 (3)C1—N2—C4—C5178.8 (2)
N3—Cd1—N1—C211.3 (3)C2—C4—C5—O4176.0 (3)
O9—Cd1—N1—C2105.1 (2)N2—C4—C5—O41.5 (4)
O10—Cd1—N1—C285.2 (2)C2—C4—C5—O33.1 (4)
O11—Cd1—N1—C2167.5 (2)N2—C4—C5—O3179.4 (2)
N1—Cd1—N3—C69.9 (3)C7—N3—C6—N40.3 (3)
O9—Cd1—N3—C6102.8 (3)Cd1—N3—C6—N4179.25 (19)
O10—Cd1—N3—C685.8 (3)C9—N4—C6—N30.1 (4)
O11—Cd1—N3—C6168.3 (2)C6—N3—C7—C90.4 (3)
N1—Cd1—N3—C7171.34 (18)Cd1—N3—C7—C9179.43 (17)
O9—Cd1—N3—C778.4 (2)C6—N3—C7—C8179.4 (2)
O10—Cd1—N3—C793.0 (2)Cd1—N3—C7—C81.5 (3)
O11—Cd1—N3—C710.5 (3)N3—C7—C8—O51.6 (4)
C2—N1—C1—N20.4 (3)C9—C7—C8—O5179.6 (3)
Cd1—N1—C1—N2174.87 (18)N3—C7—C8—O6178.8 (2)
C4—N2—C1—N10.7 (3)C9—C7—C8—O60.1 (4)
C1—N1—C2—C40.0 (3)C6—N4—C9—C70.1 (3)
Cd1—N1—C2—C4175.70 (17)C6—N4—C9—C10179.4 (2)
C1—N1—C2—C3179.2 (3)N3—C7—C9—N40.3 (3)
Cd1—N1—C2—C33.5 (3)C8—C7—C9—N4179.2 (3)
C4—C2—C3—O1178.1 (3)N3—C7—C9—C10179.2 (3)
N1—C2—C3—O10.9 (5)C8—C7—C9—C100.3 (5)
C4—C2—C3—O22.5 (5)N4—C9—C10—O81.0 (4)
N1—C2—C3—O2178.5 (3)C7—C9—C10—O8178.4 (3)
N1—C2—C4—N20.4 (3)N4—C9—C10—O7179.8 (2)
C3—C2—C4—N2178.7 (3)C7—C9—C10—O70.8 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O30.821.642.458 (3)179
O6—H6A···O70.821.632.450 (3)178
N2—H2A···O5i0.862.162.998 (3)164
N4—H4A···O8ii0.861.972.807 (3)164
O9—H9A···O12iii0.851.852.703 (3)178
O9—H9B···O8iv0.851.942.756 (3)160
O10—H10A···O7v0.852.002.851 (3)172
O10—H10B···O4vi0.851.912.727 (3)160
O11—H11B···O12vii0.851.952.793 (3)169
O12—H12A···O2viii0.852.092.929 (3)170
O12—H12B···O3ix0.851.982.833 (3)179
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x1, y+2, z; (iii) x, y, z1; (iv) x, y+2, z; (v) x, y1/2, z+1/2; (vi) x, y+1/2, z+1/2; (vii) x, y+3/2, z1/2; (viii) x+1, y, z+1; (ix) x, y+1, z+1.
 

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