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The zinc atom in the title compound, {[Zn(C10H8O6)(C3H4N2)2]·4H2O}n, shows tetrahedral coordination; this atom, which lies on a position of site symmetry 2, is covalently bonded to the carboxyl O atom of one arm of the phenyl­ene­dioxy­di­acetate unit and datively bonded to the imidazole heterocycle. The polymeric chains propagate along the shortest axis of the orthorhombic unit cell and are assembled into layers. The phenyl­enedi­carboxyl­ate moiety lies on an inversion center and two of the three independent uncoord­inated water mol­ecules lie on twofold axes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804020744/ci6422sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804020744/ci6422Isup2.hkl
Contains datablock I

CCDC reference: 222950

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.063
  • wR factor = 0.203
  • Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! 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0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 148 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 146 ALERT type 4 Improvement, methodology, query or suggestion

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.

catena-Poly[[[bis(1H-imidazole-κN3)zinc(II)]-µ-1,4- phenylenedioxydiacetatoκ2O:O'] tetrahydrate] top
Crystal data top
[Zn(C10H8O6)(C3H4N2)2]·4H2OF(000) = 4128
Mr = 497.76Dx = 1.522 Mg m3
Orthorhombic, FdddMo Kα radiation, λ = 0.71073 Å
Hall symbol: -F 2uv 2vwCell parameters from 22377 reflections
a = 11.323 (1) Åθ = 3.2–27.3°
b = 18.517 (2) ŵ = 1.19 mm1
c = 41.438 (4) ÅT = 295 K
V = 8688 (1) Å3Prism, colorless
Z = 160.39 × 0.27 × 0.18 mm
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2493 independent reflections
Radiation source: fine-focus sealed tube2045 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
ω scansθmax = 27.5°, θmin = 3.2°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1414
Tmin = 0.608, Tmax = 0.814k = 2423
19839 measured reflectionsl = 5353
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)] = 0.063Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.203H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.1307P)2 + 17.4198P]
where P = (Fo2 + 2Fc2)/3
2493 reflections(Δ/σ)max = 0.001
142 parametersΔρmax = 0.98 e Å3
20 restraintsΔρmin = 0.70 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.62500.62500.555143 (15)0.0517 (3)
O10.5028 (2)0.5935 (2)0.52412 (7)0.063 (1)
O20.3886 (3)0.5762 (2)0.56657 (8)0.076 (1)
O30.2052 (2)0.5387 (2)0.53193 (7)0.067 (1)
O1w0.9723 (8)0.4480 (5)0.6522 (2)0.212 (4)
O2w0.87500.37500.7146 (2)0.134 (3)
O3w0.12500.62500.5931 (3)0.39 (1)
N10.6805 (3)0.53752 (19)0.5785 (1)0.060 (1)
N20.7895 (5)0.4646 (3)0.6070 (1)0.084 (1)
C10.7721 (4)0.5311 (3)0.5986 (1)0.072 (1)
C20.7051 (6)0.4238 (3)0.5921 (1)0.088 (2)
C30.6374 (4)0.4685 (3)0.5747 (1)0.074 (1)
C40.4050 (3)0.5768 (2)0.5377 (1)0.056 (1)
C50.3079 (3)0.5569 (2)0.5141 (1)0.056 (1)
C60.1060 (3)0.5191 (2)0.5148 (1)0.052 (1)
C70.0971 (3)0.5199 (2)0.4813 (1)0.054 (1)
C80.0085 (3)0.5002 (2)0.4666 (1)0.056 (1)
H1w10.96230.48110.66660.254*
H1w20.95510.40810.66310.254*
H2w0.91820.35050.72780.160*
H3w0.15500.59280.58030.471*
H2n0.84420.44900.61960.101*
H10.81780.56970.60570.086*
H20.69620.37400.59380.106*
H30.57260.45520.56220.089*
H5a0.29150.59740.49990.067*
H5b0.33240.51630.50090.067*
H70.16160.53370.46880.065*
H80.01400.49980.44420.067*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0302 (4)0.0604 (4)0.0645 (5)0.0046 (2)0.0000.000
O10.030 (1)0.075 (2)0.085 (2)0.012 (1)0.003 (1)0.005 (2)
O20.051 (2)0.101 (3)0.076 (2)0.024 (2)0.009 (2)0.002 (2)
O30.032 (1)0.104 (2)0.065 (2)0.019 (1)0.005 (1)0.002 (2)
O1w0.208 (7)0.250 (7)0.177 (5)0.127 (6)0.074 (5)0.072 (5)
O2w0.165 (7)0.139 (6)0.097 (4)0.005 (4)0.0000.000
O3w0.39 (2)0.41 (2)0.38 (2)0.01 (1)0.0000.000
N10.045 (2)0.067 (2)0.069 (2)0.002 (2)0.006 (2)0.003 (2)
N20.085 (3)0.091 (3)0.077 (3)0.027 (3)0.007 (2)0.019 (2)
C10.065 (3)0.083 (3)0.067 (2)0.014 (2)0.000 (2)0.000 (2)
C20.099 (5)0.074 (3)0.092 (4)0.014 (3)0.027 (3)0.024 (3)
C30.060 (3)0.071 (3)0.091 (3)0.012 (2)0.019 (2)0.008 (3)
C40.033 (2)0.060 (2)0.075 (2)0.009 (2)0.0069 (16)0.001 (2)
C50.027 (2)0.067 (2)0.073 (2)0.008 (2)0.004 (2)0.000 (2)
C60.025 (2)0.062 (2)0.069 (2)0.006 (1)0.003 (1)0.003 (2)
C70.030 (2)0.071 (2)0.062 (2)0.008 (2)0.006 (1)0.001 (2)
C80.035 (2)0.074 (2)0.060 (2)0.010 (2)0.001 (2)0.001 (2)
Geometric parameters (Å, º) top
Zn1—O11.977 (3)C6—C8ii1.393 (5)
Zn1—O1i1.977 (3)C7—C81.393 (5)
Zn1—N11.989 (4)C8—C6ii1.393 (5)
Zn1—N1i1.989 (4)O1w—H1w10.86
O1—C41.280 (5)O1w—H1w20.89
O2—C41.209 (5)O2w—H2w0.86
O3—C61.377 (4)O3w—H3w0.87
O3—C51.419 (5)N2—H2n0.86
N1—C11.335 (6)C1—H10.93
N1—C31.378 (6)C2—H20.93
N2—C11.294 (6)C3—H30.93
N2—C21.366 (8)C5—H5a0.97
C2—C31.339 (8)C5—H5b0.97
C4—C51.518 (5)C7—H70.93
C6—C71.392 (5)C8—H80.93
O1—Zn1—O1i98.9 (2)C7—C6—C8ii119.9 (3)
O1—Zn1—N1107.3 (1)C6—C7—C8119.8 (3)
O1—Zn1—N1i109.6 (1)C6ii—C8—C7120.3 (4)
O1i—Zn1—N1109.6 (1)H1w1—O1w—H1w2102.1
O1i—Zn1—N1i107.3 (1)C1—N2—H2n126.3
N1—Zn1—N1i121.7 (2)C2—N2—H2n126.3
C4—O1—Zn1113.0 (3)N2—C1—H1124.1
C6—O3—C5117.6 (3)N1—C1—H1124.1
C1—N1—C3105.3 (4)C3—C2—H2126.2
C1—N1—Zn1128.4 (3)N2—C2—H2126.2
C3—N1—Zn1126.0 (3)C2—C3—H3126.0
C1—N2—C2107.3 (5)N1—C3—H3126.0
N2—C1—N1111.8 (5)O3—C5—H5a110.0
C3—C2—N2107.6 (5)C4—C5—H5a110.0
C2—C3—N1108.0 (5)O3—C5—H5b110.0
O2—C4—O1124.8 (4)C4—C5—H5b110.0
O2—C4—C5121.6 (4)H5a—C5—H5b108.4
O1—C4—C5113.6 (4)C6—C7—H7120.1
O3—C5—C4108.4 (3)C8—C7—H7120.1
O3—C6—C7124.7 (3)C6ii—C8—H8119.9
O3—C6—C8ii115.4 (3)C7—C8—H8119.9
O1i—Zn1—O1—C4173.0 (3)N2—C2—C3—N10.6 (6)
N1i—Zn1—O1—C460.9 (3)C1—N1—C3—C20.8 (5)
N1—Zn1—O1—C473.2 (3)Zn1—N1—C3—C2173.8 (3)
O1—Zn1—N1—C1170.7 (4)Zn1—O1—C4—O23.7 (6)
O1i—Zn1—N1—C164.2 (4)Zn1—O1—C4—C5176.4 (3)
N1i—Zn1—N1—C162.0 (4)C6—O3—C5—C4179.9 (3)
O1—Zn1—N1—C32.7 (4)O2—C4—C5—O30.7 (6)
O1i—Zn1—N1—C3109.2 (4)O1—C4—C5—O3179.3 (3)
N1i—Zn1—N1—C3124.6 (4)C5—O3—C6—C74.0 (6)
C2—N2—C1—N10.5 (6)C5—O3—C6—C8ii178.4 (4)
C3—N1—C1—N20.8 (5)O3—C6—C7—C8178.9 (4)
Zn1—N1—C1—N2173.6 (3)C8ii—C6—C7—C81.3 (7)
C1—N2—C2—C30.0 (6)C6—C7—C8—C6ii1.3 (7)
Symmetry codes: (i) x+5/4, y+5/4, z; (ii) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H2n···O1w0.861.982.808 (8)161
O1w—H1w1···O2iii0.862.212.980 (8)148
O1w—H1w2···O2w0.892.403.12 (1)139
O3w—H3w···O30.872.313.13 (1)158
O2w—H2w···O1iv0.862.122.889 (7)148
Symmetry codes: (iii) x+5/4, y, z+5/4; (iv) x+3/2, y1/4, z+1/4.
 

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