Download citation
Download citation
link to html
In the title coordination polymer, [Cd(C5H2N2O4)(H2O)]n, the CdII atom is six-coordinated by one N atom and four O atoms from three individual imidazole-4,5-dicarboxyl­ate (HIDC2−) anions and the O atom of a water mol­ecule. The HIDC2− anion serves as a bridging ligand to link the CdII atoms into a two-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807016091/ci2316sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807016091/ci2316Isup2.hkl
Contains datablock I

CCDC reference: 647144

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.017
  • wR factor = 0.043
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

poly[aqua(µ3-1H-imidazole-4,5-dicarboxylato)cadmium(II)] top
Crystal data top
[Cd(C5H2N2O4)(H2O)]F(000) = 544
Mr = 284.50Dx = 2.838 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 6209 reflections
a = 6.5915 (13) Åθ = 3.3–27.5°
b = 9.950 (2) ŵ = 3.27 mm1
c = 10.546 (2) ÅT = 295 K
β = 105.73 (3)°Prism, colourless
V = 665.8 (2) Å30.35 × 0.24 × 0.16 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1521 independent reflections
Radiation source: fine-focus sealed tube1464 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.017
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.3°
ω scansh = 88
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1212
Tmin = 0.401, Tmax = 0.594l = 1313
6292 measured reflections
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)] = 0.017Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.043H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0229P)2 + 0.7764P]
where P = (Fo2 + 2Fc2)/3
1521 reflections(Δ/σ)max = 0.001
124 parametersΔρmax = 0.55 e Å3
3 restraintsΔρmin = 0.44 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
Cd10.11652 (2)0.569624 (15)0.168205 (14)0.01680 (7)
O10.2553 (3)0.78125 (16)0.27063 (15)0.0217 (3)
O1W0.3852 (3)0.6144 (2)0.07243 (17)0.0289 (4)
H1W10.362 (4)0.619 (4)0.0107 (10)0.043*
H1W20.5164 (19)0.609 (4)0.108 (3)0.043*
O20.4111 (3)0.88051 (15)0.45851 (14)0.0193 (3)
O30.3167 (2)0.82876 (16)0.70993 (15)0.0208 (3)
O40.2760 (4)0.6353 (2)0.80767 (18)0.0370 (5)
N10.2408 (3)0.54092 (17)0.38604 (17)0.0148 (3)
N20.2487 (3)0.48812 (17)0.58876 (17)0.0144 (3)
H20.24330.44040.65570.017*
C10.2237 (3)0.4427 (2)0.4666 (2)0.0151 (4)
H10.19750.35340.44130.018*
C20.2821 (3)0.6558 (2)0.46193 (19)0.0125 (4)
C30.2849 (3)0.6246 (2)0.5896 (2)0.0130 (4)
C40.3169 (3)0.78106 (19)0.3924 (2)0.0136 (4)
C50.2968 (3)0.7015 (2)0.7130 (2)0.0176 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02340 (10)0.01647 (10)0.00905 (9)0.00214 (6)0.00186 (6)0.00235 (5)
O10.0342 (9)0.0188 (7)0.0110 (7)0.0072 (7)0.0042 (6)0.0011 (6)
O1W0.0231 (8)0.0457 (11)0.0175 (8)0.0040 (8)0.0048 (7)0.0032 (8)
O20.0300 (8)0.0126 (7)0.0131 (7)0.0058 (6)0.0018 (6)0.0001 (6)
O30.0263 (8)0.0187 (8)0.0187 (8)0.0011 (6)0.0084 (6)0.0071 (6)
O40.0666 (14)0.0314 (10)0.0178 (8)0.0055 (10)0.0195 (9)0.0005 (7)
N10.0200 (8)0.0121 (7)0.0123 (8)0.0007 (7)0.0043 (6)0.0015 (6)
N20.0196 (8)0.0128 (8)0.0118 (8)0.0002 (7)0.0058 (6)0.0034 (6)
C10.0187 (10)0.0115 (9)0.0150 (10)0.0012 (7)0.0046 (8)0.0009 (7)
C20.0148 (9)0.0119 (8)0.0105 (9)0.0001 (7)0.0028 (7)0.0013 (7)
C30.0152 (9)0.0112 (9)0.0128 (9)0.0001 (7)0.0040 (7)0.0006 (7)
C40.0153 (9)0.0126 (9)0.0127 (9)0.0003 (7)0.0033 (7)0.0004 (7)
C50.0200 (9)0.0213 (10)0.0119 (9)0.0002 (8)0.0048 (8)0.0025 (8)
Geometric parameters (Å, º) top
Cd1—N12.2383 (18)O4—C51.234 (3)
Cd1—O2i2.2865 (15)N1—C11.320 (3)
Cd1—O1W2.3073 (18)N1—C21.379 (3)
Cd1—O2ii2.3122 (17)N2—C11.333 (3)
Cd1—O3ii2.3649 (16)N2—C31.378 (3)
Cd1—O12.4294 (16)N2—H20.86
O1—C41.237 (3)C1—H10.93
O1W—H1W10.85 (1)C2—C31.377 (3)
O1W—H1W20.85 (1)C2—C41.495 (3)
O2—C41.271 (2)C3—C51.494 (3)
O3—C51.275 (3)
N1—Cd1—O2i116.35 (6)C5—O3—Cd1iv121.79 (14)
N1—Cd1—O1W111.29 (7)C1—N1—C2106.17 (17)
O2i—Cd1—O1W81.49 (7)C1—N1—Cd1133.12 (14)
N1—Cd1—O2ii164.91 (6)C2—N1—Cd1116.71 (13)
O2i—Cd1—O2ii71.60 (6)C1—N2—C3108.45 (16)
O1W—Cd1—O2ii81.94 (6)C1—N2—H2125.8
N1—Cd1—O3ii87.44 (6)C3—N2—H2125.8
O2i—Cd1—O3ii121.49 (6)N1—C1—N2111.15 (18)
O1W—Cd1—O3ii141.09 (6)N1—C1—H1124.4
O2ii—Cd1—O3ii77.53 (6)N2—C1—H1124.4
N1—Cd1—O170.45 (6)C3—C2—N1109.18 (17)
O2i—Cd1—O1159.05 (6)C3—C2—C4134.80 (18)
O1W—Cd1—O177.65 (6)N1—C2—C4116.01 (17)
O2ii—Cd1—O1106.95 (6)N2—C3—C2105.04 (17)
O3ii—Cd1—O177.27 (6)N2—C3—C5118.60 (18)
C4—O1—Cd1115.99 (13)C2—C3—C5136.06 (19)
Cd1—O1W—H1W1121 (2)O1—C4—O2122.84 (19)
Cd1—O1W—H1W2127 (2)O1—C4—C2117.35 (17)
H1W1—O1W—H1W2110.0 (16)O2—C4—C2119.79 (18)
C4—O2—Cd1iii111.73 (13)O4—C5—O3125.9 (2)
C4—O2—Cd1iv139.81 (13)O4—C5—C3116.1 (2)
Cd1iii—O2—Cd1iv108.40 (6)O3—C5—C3117.91 (18)
N1—Cd1—O1—C44.44 (15)C1—N2—C3—C20.7 (2)
O2i—Cd1—O1—C4117.38 (18)C1—N2—C3—C5173.98 (18)
O1W—Cd1—O1—C4122.62 (16)N1—C2—C3—N21.2 (2)
O2ii—Cd1—O1—C4159.90 (15)C4—C2—C3—N2177.4 (2)
O3ii—Cd1—O1—C487.38 (15)N1—C2—C3—C5172.1 (2)
O2i—Cd1—N1—C133.7 (2)C4—C2—C3—C59.4 (4)
O1W—Cd1—N1—C1124.6 (2)Cd1—O1—C4—O2173.23 (16)
O2ii—Cd1—N1—C185.3 (3)Cd1—O1—C4—C25.1 (2)
O3ii—Cd1—N1—C190.5 (2)Cd1iii—O2—C4—O113.1 (3)
O1—Cd1—N1—C1167.9 (2)Cd1iv—O2—C4—O1163.68 (16)
O2i—Cd1—N1—C2172.39 (13)Cd1iii—O2—C4—C2168.62 (14)
O1W—Cd1—N1—C281.48 (16)Cd1iv—O2—C4—C214.6 (3)
O2ii—Cd1—N1—C268.7 (3)C3—C2—C4—O1163.7 (2)
O3ii—Cd1—N1—C263.46 (15)N1—C2—C4—O117.8 (3)
O1—Cd1—N1—C213.94 (14)C3—C2—C4—O217.9 (3)
C2—N1—C1—N20.8 (2)N1—C2—C4—O2160.57 (18)
Cd1—N1—C1—N2155.05 (15)Cd1iv—O3—C5—O4120.7 (2)
C3—N2—C1—N10.1 (2)Cd1iv—O3—C5—C363.0 (2)
C1—N1—C2—C31.3 (2)N2—C3—C5—O41.1 (3)
Cd1—N1—C2—C3159.23 (13)C2—C3—C5—O4173.7 (2)
C1—N1—C2—C4177.60 (18)N2—C3—C5—O3175.56 (19)
Cd1—N1—C2—C421.9 (2)C2—C3—C5—O33.0 (4)
Symmetry codes: (i) x+1/2, y1/2, z+1/2; (ii) x1/2, y+3/2, z1/2; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1/2, y+3/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O4v0.85 (1)1.85 (1)2.696 (3)173 (3)
O1W—H1W2···O3vi0.85 (1)2.07 (2)2.877 (3)158 (3)
N2—H2···O3vii0.861.922.776 (2)171
Symmetry codes: (v) x, y, z1; (vi) x+1/2, y+3/2, z1/2; (vii) x+1/2, y1/2, z+3/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds