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The title compound, {Na2[Zn(C3H2O4)2]·2H2O}n, is a three-dimensional polymeric complex bridged by malonate dianions. The malonate ligand exhibits versatile coordination modes and links two ZnII and four NaI atoms. The Zn atom occupies a special position in an inversion centre and is chelated by two malonate ligands [Zn—O = 2.0230 (10) and 2.0875 (11) Å]; two other malonates are involved in monodentate coordin­ation of the Zn atom [Zn—O = 2.2789 (12) Å], thus completing its octahedral coordination environment. The Na atom also has a distorted octahedral coordination, formed by four carboxyl­ate O atoms of four malonate ligands [2.4328 (15)–2.5493 (13) Å] and two water mol­ecules [2.3749 (15) and 2.4144 (14) Å].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803022153/ya6178sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803022153/ya6178Isup2.hkl
Contains datablock I

CCDC reference: 226652

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.023
  • wR factor = 0.056
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
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 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC and Rigaku, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
Na2[Zn(C3H2O4)2]·2H2OF(000) = 704
Mr = 351.49Dx = 2.198 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 8742 reflections
a = 6.8359 (10) Åθ = 2.5–24.5°
b = 9.3875 (13) ŵ = 2.44 mm1
c = 16.5518 (14) ÅT = 295 K
V = 1062.2 (2) Å3Prism, colorless
Z = 40.26 × 0.20 × 0.19 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
1206 independent reflections
Radiation source: fine-focus sealed tube1089 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
Detector resolution: 10.00 pixels mm-1θmax = 27.4°, θmin = 2.5°
ω scansh = 88
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1212
Tmin = 0.530, Tmax = 0.626l = 2121
8878 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)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.056H-atom parameters constrained
S = 1.17 w = 1/[σ2(Fo2) + (0.026P)2 + 0.6078P]
where P = (Fo2 + 2Fc2)/3
1206 reflections(Δ/σ)max = 0.001
88 parametersΔρmax = 0.30 e Å3
0 restraintsΔρmin = 0.37 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
Zn0.50000.00000.00000.01881 (10)
Na0.49869 (10)0.13327 (8)0.20158 (4)0.02557 (17)
O10.61212 (17)0.06455 (11)0.10703 (6)0.0194 (2)
O20.7021 (2)0.22662 (12)0.19722 (7)0.0268 (3)
O30.56485 (19)0.19501 (12)0.05437 (6)0.0204 (2)
O40.71367 (17)0.40542 (12)0.04577 (7)0.0213 (2)
O50.7003 (2)0.00375 (12)0.29618 (7)0.0263 (3)
C10.6344 (2)0.19311 (16)0.12926 (9)0.0166 (3)
C20.5712 (2)0.31520 (16)0.07490 (9)0.0168 (3)
H2A0.62960.40210.09550.020*
H2B0.43040.32540.07970.020*
C30.6212 (2)0.30374 (16)0.01457 (9)0.0164 (3)
H5A0.71720.06920.26370.050*
H5B0.69260.02530.34550.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.02894 (17)0.01336 (15)0.01414 (15)0.00364 (10)0.00306 (10)0.00003 (8)
Na0.0270 (4)0.0255 (4)0.0242 (4)0.0026 (3)0.0007 (3)0.0004 (3)
O10.0270 (6)0.0135 (5)0.0175 (5)0.0007 (5)0.0036 (4)0.0013 (4)
O20.0429 (7)0.0210 (6)0.0167 (5)0.0065 (5)0.0077 (5)0.0010 (4)
O30.0291 (6)0.0156 (5)0.0165 (5)0.0040 (5)0.0004 (5)0.0006 (4)
O40.0264 (6)0.0177 (5)0.0199 (5)0.0055 (5)0.0008 (5)0.0040 (4)
O50.0382 (7)0.0233 (6)0.0174 (6)0.0017 (5)0.0013 (5)0.0000 (4)
C10.0173 (7)0.0163 (7)0.0162 (7)0.0024 (6)0.0016 (6)0.0004 (6)
C20.0214 (7)0.0130 (7)0.0160 (7)0.0014 (6)0.0005 (6)0.0016 (5)
C30.0175 (7)0.0145 (7)0.0171 (7)0.0020 (6)0.0015 (6)0.0010 (5)
Geometric parameters (Å, º) top
Zn—O12.0230 (10)O1—C11.2709 (18)
Zn—O32.0875 (11)O2—C11.2564 (19)
Zn—O4i2.2789 (12)O3—C31.2746 (18)
Zn—Na3.5634 (7)O4—C31.2558 (19)
Na—O12.5493 (13)O5—H5A0.878
Na—O2ii2.5338 (15)O5—H5B0.862
Na—O2iii2.4328 (15)C1—C21.520 (2)
Na—O3iv2.5419 (13)C2—C31.524 (2)
Na—O52.4144 (14)C2—H2A0.9700
Na—O5v2.3749 (15)C2—H2B0.9700
Na—Nav3.7751 (7)
O1—Zn—O391.97 (4)Navi—O2—Navii98.93 (5)
O1—Zn—O4iii94.73 (4)C3—O3—Zn122.93 (9)
O3—Zn—O4iii90.91 (4)C3—O3—Naiv136.87 (9)
O5v—Na—O5102.85 (5)Zn—O3—Naiv100.20 (4)
O5v—Na—O2iii177.90 (6)C3—O4—Znviii126.27 (10)
O5—Na—O2iii79.14 (5)Naix—O5—Na104.04 (5)
O5v—Na—O2ii77.88 (5)Naix—O5—H5A107.2
O5—Na—O2ii98.16 (5)Na—O5—H5A94.1
O2iii—Na—O2ii101.21 (5)Naix—O5—H5B101.5
O5v—Na—O3iv89.14 (5)Na—O5—H5B137.6
O5—Na—O3iv146.51 (5)H5A—O5—H5B109.92
O2iii—Na—O3iv89.54 (5)O2—C1—O1122.76 (14)
O2ii—Na—O3iv115.01 (5)O2—C1—C2116.48 (13)
O5v—Na—O184.14 (5)O1—C1—C2120.71 (13)
O5—Na—O181.82 (4)C1—C2—C3117.26 (13)
O2iii—Na—O196.89 (5)C1—C2—H2A108.0
O2ii—Na—O1161.58 (5)C3—C2—H2A108.0
O3iv—Na—O168.26 (4)C1—C2—H2B108.0
C1—O1—Zn125.69 (10)C3—C2—H2B108.0
C1—O1—Na123.40 (9)H2A—C2—H2B107.2
Zn—O1—Na101.78 (5)O4—C3—O3123.25 (14)
C1—O2—Navi118.14 (11)O4—C3—C2117.33 (13)
C1—O2—Navii121.49 (11)O3—C3—C2119.41 (13)
Symmetry codes: (i) x1/2, y+1/2, z; (ii) x+1, y1/2, z+1/2; (iii) x+3/2, y1/2, z; (iv) x+1, y, z; (v) x1/2, y, z+1/2; (vi) x+3/2, y+1/2, z; (vii) x+1, y+1/2, z+1/2; (viii) x+1/2, y+1/2, z; (ix) x+1/2, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O20.881.852.7129 (17)169
O5—H5B···O4x0.861.922.7756 (17)172
Symmetry code: (x) x, y+1/2, z+1/2.
 

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