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The title compound crystallizes as centrosymmetric [Zn(μ2-SO4)(H2O)4]2 dimers. The six-coordinate geometry of the zinc(II) centre comprises four water mol­ecules and two cis-located bridging sulfate anions in a distorted octahedral array within which the Zn—O interatomic distances and O—Zn—O interatomic angles fall into the narrow ranges 2.080 (8)–2.125 (7) Å and 83.7 (3)–96.7 (3)°, respectively. Strong O—H...O hydrogen bonds involving seven of the eight water-H atoms link the dimers to form a three-dimensional body-centred network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801017998/wn6062sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801017998/wn6062Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](S-O) = 0.008 Å
  • R factor = 0.059
  • wR factor = 0.157
  • Data-to-parameter ratio = 9.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

PLATON alerts of the form PLAT_7?? have been detected for an inorganic
structure. These tests are under development  for inorganics and
comments are welcomed. It is not necessary to supply a data
validation response form for these alerts at this time.


Amber Alert Alert Level B:
PLAT_736 Alert B H...A Calc 2.35(7), Rep 2.358(14) .... 5.00 s.u-Ratio H22 -O12 1.555 1.555
Yellow Alert Alert Level C:
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 6 O4 -ZN1 -O11 -S1 -125.00 5.00 1.555 1.555 1.555 1.555 PLAT_735 Alert C D-H Calc 0.82(8), Rep 0.82(2) .... 4.00 s.u-Ratio O1 -H11 1.555 1.555 PLAT_735 Alert C D-H Calc 0.82(8), Rep 0.82(2) .... 4.00 s.u-Ratio O1 -H12 1.555 1.555 PLAT_735 Alert C D-H Calc 0.84(6), Rep 0.83(2) .... 3.00 s.u-Ratio O2 -H22 1.555 1.555 PLAT_735 Alert C D-H Calc 0.82(7), Rep 0.82(2) .... 3.50 s.u-Ratio O3 -H31 1.555 1.555 PLAT_735 Alert C D-H Calc 0.82(8), Rep 0.82(2) .... 4.00 s.u-Ratio O4 -H41 1.555 1.555 PLAT_735 Alert C D-H Calc 0.82(5), Rep 0.82(2) .... 2.50 s.u-Ratio O4 -H42 1.555 1.555 PLAT_736 Alert C H...A Calc 1.95(8), Rep 1.95(3) .... 2.67 s.u-Ratio H12 -O14 1.555 4.665 PLAT_736 Alert C H...A Calc 1.94(8), Rep 1.94(2) .... 4.00 s.u-Ratio H31 -O14 1.555 3.566 PLAT_736 Alert C H...A Calc 1.95(6), Rep 1.95(2) .... 3.00 s.u-Ratio H42 -O12 1.555 1.554
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
10 Alert Level C = Please check

Computing details top

Data collection: STADI4 (Stoe & Cie, 1997); cell refinement: STADI4; data reduction: X-RED (Stoe & Cie, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CAMERON (Watkin et al., 1996); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2001).

zinc(II) sulfate tetrahydrate top
Crystal data top
[Zn(SO4)(H2O)4]2F(000) = 472
Mr = 467.05Dx = 2.465 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 5.904 (3) ÅCell parameters from 48 reflections
b = 13.519 (6) Åθ = 10.5–16.0°
c = 7.883 (6) ŵ = 4.23 mm1
β = 90.26 (6)°T = 150 K
V = 629.2 (6) Å3Block, colourless
Z = 20.09 × 0.08 × 0.03 mm
Data collection top
Stoe Stadi-4 four-circle
diffractometer
775 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.085
Graphite monochromatorθmax = 25.0°, θmin = 3.0°
ω/θ scansh = 67
Absorption correction: numerical
(XRED; Stoe & Cie, 1997)
k = 016
Tmin = 0.724, Tmax = 0.873l = 89
1503 measured reflections3 standard reflections every 60 min
1101 independent reflections intensity decay: 7.1%
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)] = 0.059Hydrogen site location: see text
wR(F2) = 0.157See text
S = 1.08 w = 1/[σ2(Fo2) + (0.056P)2 + 7.905P]
where P = (Fo2 + 2Fc2)/3
1101 reflections(Δ/σ)max = 0.008
115 parametersΔρmax = 0.85 e Å3
13 restraintsΔρmin = 1.18 e Å3
Special details top

Experimental. zinc(II) sulfate tetrahydrate

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
Zn10.43030 (19)0.39673 (9)0.28136 (15)0.0106 (4)
S10.3058 (4)0.39213 (19)0.6765 (3)0.0092 (6)
O110.2461 (11)0.4269 (5)0.5047 (9)0.0114 (15)
O120.4980 (12)0.4499 (5)0.7438 (9)0.0140 (16)
O130.3669 (12)0.2875 (5)0.6757 (9)0.0124 (16)
O140.1080 (11)0.4078 (5)0.7876 (9)0.0115 (15)
O10.3173 (12)0.2508 (5)0.2833 (9)0.0139 (16)
H110.249 (17)0.236 (7)0.196 (9)0.021*
H120.404 (15)0.205 (5)0.305 (13)0.021*
O20.7276 (12)0.3591 (5)0.4138 (9)0.0135 (16)
H210.817 (15)0.314 (6)0.430 (10)0.020*
H220.673 (17)0.378 (7)0.506 (6)0.020*
O30.1325 (13)0.4221 (5)0.1464 (9)0.0145 (16)
H310.064 (18)0.474 (4)0.159 (11)0.022*
H320.159 (19)0.415 (7)0.045 (3)0.022*
O40.6135 (13)0.3754 (5)0.0582 (9)0.0149 (17)
H410.683 (18)0.323 (5)0.058 (12)0.022*
H420.584 (19)0.391 (8)0.040 (5)0.022*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0099 (6)0.0093 (6)0.0127 (6)0.0006 (5)0.0004 (4)0.0006 (5)
S10.0096 (12)0.0069 (12)0.0112 (13)0.0002 (10)0.0017 (9)0.0006 (11)
O110.011 (4)0.014 (4)0.009 (4)0.003 (3)0.001 (3)0.007 (3)
O120.020 (4)0.006 (3)0.016 (4)0.004 (3)0.008 (3)0.002 (3)
O130.013 (4)0.009 (4)0.015 (4)0.002 (3)0.001 (3)0.000 (3)
O140.010 (3)0.008 (3)0.016 (4)0.000 (3)0.002 (3)0.003 (3)
O10.014 (4)0.012 (4)0.016 (4)0.006 (3)0.007 (3)0.002 (3)
O20.016 (4)0.014 (4)0.011 (4)0.006 (3)0.000 (3)0.002 (3)
O30.020 (4)0.013 (4)0.011 (4)0.006 (3)0.000 (3)0.001 (3)
O40.020 (4)0.013 (4)0.011 (4)0.008 (3)0.002 (3)0.000 (3)
Geometric parameters (Å, º) top
Zn1—O12.083 (8)Zn1—O12i2.125 (7)
Zn1—O22.101 (7)S1—O111.475 (7)
Zn1—O32.080 (8)S1—O121.475 (7)
Zn1—O42.089 (7)S1—O131.460 (7)
Zn1—O112.113 (7)S1—O141.479 (7)
O1—Zn1—O291.9 (3)O4—Zn1—O12i87.2 (3)
O1—Zn1—O383.7 (3)O4—Zn1—O11176.8 (3)
O1—Zn1—O492.4 (3)O11—Zn1—O12i89.6 (3)
O1—Zn1—O1190.6 (3)O11—S1—O12110.0 (4)
O1—Zn1—O12i171.3 (3)O11—S1—O13111.3 (4)
O2—Zn1—O3175.5 (3)O11—S1—O14108.2 (4)
O2—Zn1—O487.2 (3)O12—S1—O14108.6 (4)
O2—Zn1—O1193.7 (3)O12—S1—O13109.0 (4)
O2—Zn1—O12i96.7 (3)O13—S1—O14109.7 (4)
O3—Zn1—O491.8 (3)Zn1—O11—S1125.6 (4)
O3—Zn1—O1187.6 (3)Zn1i—O12—S1129.5 (4)
O3—Zn1—O12i87.7 (3)
O13—S1—O11—Zn145.7 (6)O2—Zn1—O11—S119.1 (5)
O12—S1—O11—Zn175.2 (6)O12i—Zn1—O11—S1115.8 (5)
O14—S1—O11—Zn1166.2 (4)O13—S1—O12—Zn1i160.7 (5)
O3—Zn1—O11—S1156.5 (5)O11—S1—O12—Zn1i38.5 (7)
O1—Zn1—O11—S172.9 (5)O14—S1—O12—Zn1i79.8 (6)
O4—Zn1—O11—S1125 (5)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H11···O13ii0.82 (2)2.29 (10)2.835 (10)125 (10)
O1—H12···O14iii0.82 (2)1.95 (3)2.746 (10)163 (10)
O2—H22···O120.83 (2)2.36 (1)3.185 (10)172 (8)
O3—H31···O14iv0.82 (2)1.94 (2)2.753 (10)174 (10)
O3—H32···O14v0.82 (2)2.05 (4)2.838 (10)160 (11)
O4—H41···O13iii0.82 (2)2.06 (4)2.817 (10)153 (9)
O4—H42···O12v0.82 (2)1.95 (2)2.758 (10)170 (10)
Symmetry codes: (ii) x1/2, y+1/2, z1/2; (iii) x+1/2, y+1/2, z1/2; (iv) x, y+1, z+1; (v) x, y, z1.
 

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