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The title compound, {[Cd3(C9H3O6)2(H2O)2]·2H2O}n, consists of a three-dimensional channel-like network. The asymmetric unit contains two crystallographically independent CdII ions, one of which shows a distorted trigonal prismatic coordination provided by six O atoms from one bidentate and three monodentate carboxyl­ate groups, and one water mol­ecule. The second independent CdII ion, which lies on an inversion centre, displays a distorted octahedral coordination environment provided by six O atoms from four monodentate carboxyl­ate groups and two water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804033136/rz6029sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804033136/rz6029Isup2.hkl
Contains datablock I

CCDC reference: 262276

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.013 Å
  • R factor = 0.048
  • wR factor = 0.116
  • Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H7C .. H8A .. 2.03 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H8A .. H8A .. 1.45 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT417_ALERT_2_C Short Inter D-H..H-D H7C .. H8B .. 2.10 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.18 Ratio
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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: SMART (Siemens, 1996); cell refinement: SMART and SAINT (Siemens, 1994); data reduction: XPREP (Siemens, 1994); program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Poly[[diaqua(µ6-1,3,5-benzenetricarboxylato)tricadmium(II)] dihydrate] top
Crystal data top
[Cd3(C9H3O6)2(H2O)2]·2H2OZ = 1
Mr = 823.50F(000) = 394
Triclinic, P1Dx = 2.554 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 6.5573 (10) ÅCell parameters from 1498 reflections
b = 9.5294 (14) Åθ = 2.3–25.0°
c = 9.8799 (15) ŵ = 3.04 mm1
α = 62.979 (2)°T = 273 K
β = 79.162 (2)°Plate, colorless
γ = 78.385 (1)°0.22 × 0.14 × 0.06 mm
V = 535.40 (14) Å3
Data collection top
Bruker SMART CCD
diffractometer
1898 independent reflections
Radiation source: fine-focus sealed tube1510 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
ω scansθmax = 25.0°, θmin = 2.3°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 57
Tmin = 0.616, Tmax = 0.830k = 811
2767 measured reflectionsl = 1111
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)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.116H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.04P)2 + 7.0083P]
where P = (Fo2 + 2Fc2)/3
1898 reflections(Δ/σ)max < 0.001
181 parametersΔρmax = 0.82 e Å3
5 restraintsΔρmin = 0.85 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
Cd10.19917 (11)0.43515 (7)0.64066 (7)0.0215 (2)
Cd20.50000.50000.00000.0248 (3)
C10.1570 (15)0.2545 (11)0.2086 (11)0.025 (2)
C20.2109 (14)0.3121 (10)0.3230 (10)0.0190 (19)
C30.2942 (14)0.2303 (10)0.1094 (10)0.0184 (18)
C40.1790 (14)0.1768 (10)0.1029 (10)0.0198 (19)
C50.1752 (14)0.2733 (10)0.0533 (10)0.0201 (19)
H5A0.14680.38310.08910.024*
C60.2134 (13)0.2064 (10)0.1547 (9)0.0160 (18)
C70.2603 (14)0.0420 (10)0.1008 (10)0.0204 (19)
H7A0.29590.00330.16930.024*
C80.2539 (13)0.0540 (10)0.0553 (10)0.0182 (18)
C90.2143 (14)0.0135 (10)0.1577 (10)0.0195 (19)
H9A0.21160.05080.26220.023*
O10.2588 (12)0.2476 (8)0.4128 (7)0.0352 (17)
O20.1538 (10)0.4607 (7)0.3686 (7)0.0257 (15)
O30.1035 (13)0.1865 (8)0.3471 (7)0.0390 (18)
O40.1999 (10)0.3983 (7)0.1475 (7)0.0265 (15)
O50.3524 (11)0.2796 (7)0.0084 (7)0.0279 (15)
O60.2672 (11)0.3164 (7)0.2505 (7)0.0261 (15)
O70.4146 (11)0.3899 (8)0.2659 (8)0.0309 (16)
H7B0.354 (16)0.431 (12)0.313 (12)0.037*
H7C0.423 (17)0.283 (6)0.329 (10)0.037*
O80.3110 (19)0.0801 (12)0.3989 (11)0.068 (3)
H8A0.416 (15)0.049 (19)0.474 (12)0.082*
H8B0.207 (14)0.085 (18)0.443 (14)0.082*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0324 (4)0.0156 (3)0.0139 (3)0.0017 (3)0.0008 (3)0.0053 (3)
Cd20.0344 (6)0.0158 (5)0.0212 (5)0.0023 (4)0.0062 (4)0.0092 (4)
C10.023 (5)0.026 (5)0.025 (5)0.006 (4)0.007 (4)0.013 (4)
C20.023 (5)0.016 (4)0.012 (4)0.002 (4)0.003 (3)0.000 (4)
C30.021 (5)0.014 (4)0.017 (5)0.004 (3)0.002 (4)0.003 (4)
C40.022 (5)0.020 (4)0.020 (5)0.005 (4)0.001 (4)0.011 (4)
C50.026 (5)0.013 (4)0.016 (4)0.001 (4)0.005 (4)0.001 (4)
C60.020 (5)0.015 (4)0.011 (4)0.005 (3)0.003 (3)0.002 (3)
C70.019 (5)0.022 (5)0.025 (5)0.004 (4)0.001 (4)0.015 (4)
C80.016 (5)0.019 (4)0.022 (5)0.000 (3)0.004 (4)0.011 (4)
C90.021 (5)0.020 (4)0.009 (4)0.001 (4)0.000 (3)0.001 (3)
O10.060 (5)0.024 (4)0.017 (4)0.001 (3)0.004 (3)0.008 (3)
O20.032 (4)0.020 (3)0.019 (3)0.000 (3)0.003 (3)0.005 (3)
O30.068 (5)0.034 (4)0.015 (4)0.013 (4)0.002 (3)0.010 (3)
O40.035 (4)0.018 (3)0.029 (4)0.004 (3)0.002 (3)0.015 (3)
O50.040 (4)0.017 (3)0.027 (4)0.001 (3)0.000 (3)0.013 (3)
O60.038 (4)0.016 (3)0.027 (4)0.002 (3)0.004 (3)0.012 (3)
O70.038 (4)0.019 (3)0.032 (4)0.002 (3)0.008 (3)0.008 (3)
O80.085 (8)0.053 (6)0.061 (7)0.008 (6)0.029 (6)0.019 (5)
Geometric parameters (Å, º) top
Cd1—O12.193 (7)C3—C81.495 (12)
Cd1—O6i2.212 (6)C4—C91.380 (12)
Cd1—O4ii2.273 (6)C4—C51.394 (12)
Cd1—O2iii2.330 (7)C5—C61.376 (12)
Cd1—O7iv2.548 (7)C5—H5A0.9300
Cd1—O3ii2.629 (7)C6—C71.393 (12)
Cd2—O5v2.159 (6)C7—C81.388 (13)
Cd2—O52.159 (6)C7—H7A0.9300
Cd2—O4vi2.311 (7)C8—C91.389 (12)
Cd2—O4vii2.311 (7)C9—H9A0.9300
Cd2—O72.475 (7)O2—Cd1iii2.330 (7)
Cd2—O7v2.475 (7)O3—Cd1viii2.629 (7)
C1—O31.233 (11)O4—Cd1viii2.273 (6)
C1—O41.289 (11)O4—Cd2ix2.311 (7)
C1—C41.504 (12)O6—Cd1x2.212 (6)
C2—O11.255 (11)O7—Cd1iv2.548 (7)
C2—O21.272 (10)O7—H7B0.91 (11)
C2—C61.504 (11)O7—H7C0.93 (5)
C3—O61.255 (10)O8—H8A0.90 (11)
C3—O51.255 (11)O8—H8B0.89 (5)
O1—Cd1—O6i128.9 (3)O6—C3—O5125.4 (8)
O1—Cd1—O4ii125.9 (2)O6—C3—C8118.0 (8)
O6i—Cd1—O4ii99.9 (2)O5—C3—C8116.6 (8)
O1—Cd1—O2iii108.2 (3)C9—C4—C5120.4 (8)
O6i—Cd1—O2iii86.7 (2)C9—C4—C1120.9 (8)
O4ii—Cd1—O2iii94.7 (2)C5—C4—C1118.6 (8)
O1—Cd1—O7iv89.5 (3)C6—C5—C4120.2 (8)
O6i—Cd1—O7iv80.8 (2)C6—C5—H5A119.9
O4ii—Cd1—O7iv75.2 (2)C4—C5—H5A119.9
O2iii—Cd1—O7iv162.3 (2)C5—C6—C7119.6 (8)
O1—Cd1—O3ii78.4 (2)C5—C6—C2119.6 (7)
O6i—Cd1—O3ii151.9 (2)C7—C6—C2120.8 (8)
O4ii—Cd1—O3ii52.4 (2)C8—C7—C6119.9 (8)
O2iii—Cd1—O3ii90.4 (2)C8—C7—H7A120.0
O7iv—Cd1—O3ii94.6 (2)C6—C7—H7A120.0
O5v—Cd2—O5180.0 (4)C7—C8—C9120.2 (8)
O5v—Cd2—O4vi85.4 (2)C7—C8—C3118.5 (8)
O5—Cd2—O4vi94.6 (2)C9—C8—C3121.3 (8)
O5v—Cd2—O4vii94.6 (2)C4—C9—C8119.4 (8)
O5—Cd2—O4vii85.4 (2)C4—C9—H9A120.3
O4vi—Cd2—O4vii180.0 (3)C8—C9—H9A120.3
O5v—Cd2—O791.0 (2)C2—O1—Cd1106.4 (5)
O5—Cd2—O789.0 (2)C2—O2—Cd1iii121.3 (6)
O4vi—Cd2—O776.0 (2)C1—O3—Cd1viii85.6 (6)
O4vii—Cd2—O7104.0 (2)C1—O4—Cd1viii100.9 (5)
O5v—Cd2—O7v89.0 (2)C1—O4—Cd2ix129.3 (6)
O5—Cd2—O7v91.0 (2)Cd1viii—O4—Cd2ix102.3 (3)
O4vi—Cd2—O7v104.0 (2)C3—O5—Cd2136.6 (6)
O4vii—Cd2—O7v76.0 (2)C3—O6—Cd1x125.9 (5)
O7—Cd2—O7v180.0 (3)Cd2—O7—Cd1iv90.5 (2)
O3—C1—O4120.4 (8)Cd2—O7—H7B131 (7)
O3—C1—C4123.1 (9)Cd1iv—O7—H7B102 (7)
O4—C1—C4116.5 (8)Cd2—O7—H7C118 (7)
O1—C2—O2122.6 (8)Cd1iv—O7—H7C86 (7)
O1—C2—C6117.8 (7)H7B—O7—H7C110 (10)
O2—C2—C6119.5 (8)H8A—O8—H8B105 (7)
O3—C1—C4—C923.5 (14)O6i—Cd1—O1—C241.5 (8)
O4—C1—C4—C9155.7 (9)O4ii—Cd1—O1—C2169.4 (6)
O3—C1—C4—C5160.2 (9)O2iii—Cd1—O1—C259.3 (7)
O4—C1—C4—C520.7 (12)O7iv—Cd1—O1—C2119.3 (6)
C9—C4—C5—C62.1 (14)O3ii—Cd1—O1—C2145.9 (7)
C1—C4—C5—C6174.3 (8)O1—C2—O2—Cd1iii97.7 (10)
C4—C5—C6—C71.4 (13)C6—C2—O2—Cd1iii79.6 (9)
C4—C5—C6—C2179.4 (8)O4—C1—O3—Cd1viii7.7 (9)
O1—C2—C6—C5175.8 (9)C4—C1—O3—Cd1viii171.4 (8)
O2—C2—C6—C56.8 (13)O3—C1—O4—Cd1viii9.0 (10)
O1—C2—C6—C72.2 (13)C4—C1—O4—Cd1viii170.1 (6)
O2—C2—C6—C7175.3 (8)O3—C1—O4—Cd2ix124.9 (8)
C5—C6—C7—C84.5 (13)C4—C1—O4—Cd2ix54.2 (11)
C2—C6—C7—C8177.5 (8)O6—C3—O5—Cd217.2 (15)
C6—C7—C8—C94.2 (13)C8—C3—O5—Cd2163.0 (6)
C6—C7—C8—C3176.9 (8)O4vi—Cd2—O5—C3115.8 (9)
O6—C3—C8—C7172.9 (8)O4vii—Cd2—O5—C364.2 (9)
O5—C3—C8—C77.0 (13)O7—Cd2—O5—C3168.3 (9)
O6—C3—C8—C98.2 (13)O7v—Cd2—O5—C311.7 (9)
O5—C3—C8—C9171.9 (8)O5—C3—O6—Cd1x23.8 (13)
C5—C4—C9—C82.4 (13)C8—C3—O6—Cd1x156.0 (6)
C1—C4—C9—C8173.9 (8)O5v—Cd2—O7—Cd1iv57.3 (2)
C7—C8—C9—C40.7 (13)O5—Cd2—O7—Cd1iv122.7 (2)
C3—C8—C9—C4179.6 (8)O4vi—Cd2—O7—Cd1iv27.6 (2)
O2—C2—O1—Cd14.2 (11)O4vii—Cd2—O7—Cd1iv152.4 (2)
C6—C2—O1—Cd1173.2 (6)
Symmetry codes: (i) x, y+1, z1; (ii) x, y, z1; (iii) x, y+1, z1; (iv) x+1, y, z1; (v) x+1, y1, z; (vi) x+1, y, z; (vii) x, y1, z; (viii) x, y, z+1; (ix) x, y+1, z; (x) x, y1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7C···O80.93 (5)1.77 (7)2.628 (12)151 (10)
 

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