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In the structure of the title compound, [Zn(C7H4N3OS)2(H2O)4]·2H2O, the ZnII atom, located on an inversion centre, is coordinated by the pyridyl groups of two oxadiazole ligands and four water mol­ecules. The packing is dominated by a three-dimensional system of hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805034987/fl6202sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805034987/fl6202Isup2.hkl
Contains datablock I

CCDC reference: 293897

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.026
  • wR factor = 0.067
  • Data-to-parameter ratio = 12.8

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT230_ALERT_2_C Hirshfeld Test Diff for S1 - C1 .. 5.37 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.03 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6
0 ALERT level A = In general: serious problem 0 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 2 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: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.

Tetraaquabis[5-(4-pyridyl)-1,3,4-oxadiazole-2-thiolato-κN4]zinc(II) dihydrate top
Crystal data top
[Zn(C7H4N3OS)2(H2O)4]·2H2OZ = 1
Mr = 529.85F(000) = 272
Triclinic, P1Dx = 1.682 Mg m3
Hall symbol: -P1Mo Kα radiation, λ = 0.71073 Å
a = 7.028 (4) ÅCell parameters from 2297 reflections
b = 7.981 (5) Åθ = 2.7–27.8°
c = 9.690 (6) ŵ = 1.43 mm1
α = 90.414 (8)°T = 298 K
β = 90.672 (7)°Block, yellow
γ = 105.677 (7)°0.45 × 0.20 × 0.18 mm
V = 523.2 (5) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
1823 independent reflections
Radiation source: fine-focus sealed tube1764 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
φ and ω scansθmax = 25.0°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 88
Tmin = 0.566, Tmax = 0.783k = 49
2684 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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.067H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0342P)2 + 0.1713P]
where P = (Fo2 + 2Fc2)/3
1823 reflections(Δ/σ)max = 0.001
142 parametersΔρmax = 0.20 e Å3
9 restraintsΔρmin = 0.31 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
O40.9929 (2)0.42182 (18)0.23317 (14)0.0383 (4)
Zn10.50000.50000.50000.02811 (12)
N10.1523 (3)0.2494 (2)1.12497 (17)0.0326 (4)
N20.2026 (3)0.1919 (2)0.99133 (17)0.0331 (4)
N30.4279 (2)0.3291 (2)0.66924 (16)0.0275 (4)
C10.1679 (3)0.1120 (2)1.20341 (19)0.0268 (4)
C20.2477 (3)0.0245 (3)0.99679 (19)0.0275 (4)
C30.3118 (3)0.0985 (3)0.88519 (19)0.0261 (4)
C40.3472 (3)0.0396 (3)0.7559 (2)0.0295 (4)
H40.33310.07810.73950.035*
C50.4037 (3)0.1586 (3)0.65196 (19)0.0285 (4)
H50.42630.11810.56510.034*
C60.3957 (3)0.3858 (3)0.7951 (2)0.0315 (4)
H60.41370.50450.80900.038*
C70.3371 (3)0.2759 (3)0.9048 (2)0.0314 (4)
H70.31480.31970.99050.038*
O10.2306 (2)0.03728 (17)1.12512 (13)0.0299 (3)
O20.3018 (2)0.32482 (18)0.36495 (16)0.0402 (4)
O30.7278 (2)0.3774 (2)0.44836 (16)0.0438 (4)
S10.12129 (8)0.09489 (7)1.37225 (5)0.03284 (15)
H1O20.20740.36180.33170.050*
H2O20.26770.21650.37780.050*
H1O30.77470.31800.50390.050*
H2O30.80650.41920.38280.050*
H1O40.93270.35180.16950.050*
H2O41.04360.52240.19960.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O40.0537 (9)0.0293 (8)0.0278 (7)0.0045 (7)0.0008 (7)0.0052 (6)
Zn10.0377 (2)0.02570 (19)0.02001 (18)0.00667 (14)0.00161 (13)0.00838 (12)
N10.0434 (10)0.0265 (9)0.0235 (8)0.0015 (7)0.0033 (7)0.0069 (7)
N20.0451 (10)0.0268 (9)0.0229 (9)0.0019 (8)0.0023 (7)0.0054 (7)
N30.0320 (9)0.0272 (9)0.0221 (8)0.0055 (7)0.0001 (6)0.0068 (7)
C10.0267 (10)0.0263 (10)0.0261 (10)0.0046 (8)0.0003 (7)0.0102 (8)
C20.0294 (10)0.0296 (10)0.0221 (10)0.0056 (8)0.0009 (8)0.0055 (8)
C30.0250 (9)0.0295 (10)0.0227 (10)0.0052 (8)0.0010 (7)0.0073 (8)
C40.0355 (10)0.0251 (10)0.0264 (10)0.0058 (8)0.0016 (8)0.0046 (8)
C50.0341 (10)0.0305 (10)0.0201 (9)0.0075 (8)0.0002 (8)0.0024 (8)
C60.0411 (11)0.0258 (10)0.0274 (10)0.0084 (9)0.0011 (8)0.0051 (8)
C70.0425 (11)0.0315 (11)0.0202 (9)0.0096 (9)0.0034 (8)0.0048 (8)
O10.0414 (8)0.0259 (7)0.0212 (7)0.0067 (6)0.0026 (6)0.0079 (6)
O20.0507 (9)0.0268 (7)0.0387 (8)0.0034 (7)0.0121 (7)0.0050 (6)
O30.0515 (9)0.0506 (10)0.0377 (8)0.0271 (8)0.0152 (7)0.0226 (7)
S10.0417 (3)0.0342 (3)0.0231 (3)0.0106 (2)0.0055 (2)0.0084 (2)
Geometric parameters (Å, º) top
O4—H1O40.8564C2—O11.353 (2)
O4—H2O40.8541C2—C31.457 (3)
Zn1—N32.1179 (18)C3—C41.384 (3)
Zn1—N3i2.1179 (18)C3—C71.390 (3)
Zn1—O2i2.1181 (16)C4—C51.376 (3)
Zn1—O22.1181 (16)C4—H40.9300
Zn1—O32.1515 (18)C5—H50.9300
Zn1—O3i2.1515 (18)C6—C71.377 (3)
N1—C11.309 (3)C6—H60.9300
N1—N21.394 (3)C7—H70.9300
N2—C21.287 (3)O2—H1O20.8561
N3—C51.334 (3)O2—H2O20.8431
N3—C61.341 (3)O3—H1O30.8405
C1—O11.388 (2)O3—H2O30.8558
C1—S11.684 (2)
H1O4—O4—H2O4110.0N2—C2—C3128.34 (18)
N3—Zn1—N3i180O1—C2—C3119.02 (17)
N3—Zn1—O2i87.25 (7)C4—C3—C7118.45 (17)
N3i—Zn1—O2i92.75 (7)C4—C3—C2120.12 (18)
N3—Zn1—O292.75 (7)C7—C3—C2121.43 (18)
N3i—Zn1—O287.25 (7)C5—C4—C3118.70 (19)
O2i—Zn1—O2180C5—C4—H4120.6
N3—Zn1—O388.34 (7)C3—C4—H4120.6
N3i—Zn1—O391.66 (7)N3—C5—C4123.44 (18)
O2i—Zn1—O390.39 (8)N3—C5—H5118.3
O2—Zn1—O389.61 (8)C4—C5—H5118.3
N3—Zn1—O3i91.66 (7)N3—C6—C7122.89 (19)
N3i—Zn1—O3i88.34 (7)N3—C6—H6118.6
O2i—Zn1—O3i89.61 (8)C7—C6—H6118.6
O2—Zn1—O3i90.39 (8)C6—C7—C3118.87 (18)
O3—Zn1—O3i180C6—C7—H7120.6
C1—N1—N2107.65 (17)C3—C7—H7120.6
C2—N2—N1106.41 (16)C2—O1—C1103.70 (15)
C5—N3—C6117.63 (17)Zn1—O2—H1O2115.4
C5—N3—Zn1120.53 (13)Zn1—O2—H2O2122.3
C6—N3—Zn1121.76 (14)H1O2—O2—H2O2112.4
N1—C1—O1109.59 (17)Zn1—O3—H1O3123.9
N1—C1—S1130.68 (15)Zn1—O3—H2O3118.9
O1—C1—S1119.72 (15)H1O3—O3—H2O3113.0
N2—C2—O1112.64 (16)
C1—N1—N2—C20.8 (2)O1—C2—C3—C76.3 (3)
O2i—Zn1—N3—C5138.85 (16)C7—C3—C4—C50.7 (3)
O2—Zn1—N3—C541.15 (16)C2—C3—C4—C5178.69 (18)
O3—Zn1—N3—C548.38 (15)C6—N3—C5—C40.3 (3)
O3i—Zn1—N3—C5131.62 (15)Zn1—N3—C5—C4176.63 (15)
O2i—Zn1—N3—C644.37 (16)C3—C4—C5—N30.5 (3)
O2—Zn1—N3—C6135.63 (16)C5—N3—C6—C70.9 (3)
O3—Zn1—N3—C6134.84 (16)Zn1—N3—C6—C7175.99 (16)
O3i—Zn1—N3—C645.16 (16)N3—C6—C7—C30.7 (3)
N2—N1—C1—O10.8 (2)C4—C3—C7—C60.1 (3)
N2—N1—C1—S1177.93 (15)C2—C3—C7—C6179.24 (18)
N1—N2—C2—O10.4 (2)N2—C2—O1—C10.1 (2)
N1—N2—C2—C3179.54 (19)C3—C2—O1—C1179.97 (16)
N2—C2—C3—C45.6 (3)N1—C1—O1—C20.6 (2)
O1—C2—C3—C4174.32 (17)S1—C1—O1—C2178.34 (14)
N2—C2—C3—C7173.7 (2)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H1O3···S1ii0.842.423.246 (2)167
O2—H2O2···S1iii0.842.423.247 (2)167
O2—H1O2···O4iv0.861.942.793 (2)171
O4—H2O4···N1v0.851.922.778 (3)179
O4—H1O4···N2vi0.862.062.915 (2)177
O3—H2O3···O40.861.962.773 (2)158
Symmetry codes: (ii) x+1, y, z+2; (iii) x, y, z1; (iv) x1, y, z; (v) x+1, y+1, z1; (vi) x+1, y, z+1.
 

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