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The centrosymmetric title compound, [Cu(C7H8O3S)2(H2O)4], forms a pillared hydrogen-bonded layered network. The coordination geometry of the CuII ion is distorted octa­hedral, involving four aqua ligands and two N-atom donors of two 2-(4-pyrid­yl)ethanesulfonate (PES) ligands. The sulfonate group of PES is not involved in coordination to the metal, but participates in hydrogen bonds with the aqua ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806001309/sg6054sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806001309/sg6054Isup2.hkl
Contains datablock I

CCDC reference: 298538

Key indicators

  • Single-crystal X-ray study
  • T = 130 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.055
  • wR factor = 0.141
  • Data-to-parameter ratio = 12.8

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.32 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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: SAINT (Siemens,1994); data reduction: XPREP in SHELXTL (Siemens, 1994); program(s) used to solve structure: SHELXTL; program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Tetraaquabis[2-(4-pyridyl)ethanesulfonato-κN]copper(II) top
Crystal data top
[Cu(C7H8O3S)2(H2O)4]F(000) = 526
Mr = 508.04Dx = 1.670 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2454 reflections
a = 9.0089 (11) Åθ = 2.3–25.0°
b = 8.7859 (11) ŵ = 1.34 mm1
c = 12.7866 (16) ÅT = 130 K
β = 93.402 (2)°Prism, blue
V = 1010.3 (2) Å30.30 × 0.20 × 0.10 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
1713 independent reflections
Radiation source: fine-focus sealed tube1683 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.732, Tmax = 0.874k = 710
2781 measured reflectionsl = 715
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.055H-atom parameters constrained
wR(F2) = 0.141 w = 1/[σ2(Fo2) + (0.0629P)2 + 4.7962P]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max < 0.001
1713 reflectionsΔρmax = 0.61 e Å3
134 parametersΔρmin = 0.69 e Å3
0 restraintsExtinction correction: SHELXTL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.054 (4)
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
Cu10.50000.50000.00000.0224 (3)
S10.25125 (13)0.44924 (14)0.40869 (9)0.0292 (4)
O10.3247 (5)0.5909 (5)0.4324 (4)0.0658 (14)
O1W0.6756 (4)0.3647 (4)0.1164 (3)0.0389 (9)
H1WA0.71510.29690.08380.047*
H1WB0.67380.33530.17680.047*
O20.1917 (4)0.3678 (5)0.5009 (3)0.0457 (10)
O2W0.4388 (3)0.3003 (4)0.0648 (3)0.0301 (8)
H2WA0.40130.23960.02720.036*
H2WB0.50790.25740.09070.036*
O30.3447 (4)0.3516 (4)0.3397 (3)0.0334 (8)
N10.3374 (4)0.4778 (4)0.0987 (3)0.0226 (8)
C10.3619 (5)0.4902 (5)0.2025 (4)0.0256 (10)
H10.45470.52370.22880.031*
C20.2563 (5)0.4558 (6)0.2726 (4)0.0300 (11)
H20.27840.46460.34430.036*
C30.1150 (5)0.4073 (5)0.2344 (4)0.0281 (10)
C40.0874 (5)0.4013 (6)0.1267 (4)0.0289 (10)
H40.00650.37480.09830.035*
C50.2002 (5)0.4351 (5)0.0617 (4)0.0271 (10)
H50.18080.42800.01040.032*
C60.0038 (5)0.3635 (6)0.3089 (4)0.0336 (12)
H6A0.06720.28500.27680.040*
H6B0.04330.32240.37300.040*
C70.0977 (5)0.5005 (5)0.3346 (4)0.0293 (11)
H7A0.13430.54900.27000.035*
H7B0.03610.57350.37410.035*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0202 (4)0.0233 (5)0.0250 (5)0.0027 (3)0.0111 (3)0.0020 (3)
S10.0293 (6)0.0296 (7)0.0307 (6)0.0061 (5)0.0173 (5)0.0052 (5)
O10.070 (3)0.036 (2)0.098 (4)0.004 (2)0.058 (3)0.015 (2)
O1W0.048 (2)0.042 (2)0.0273 (18)0.0101 (17)0.0081 (15)0.0049 (16)
O20.043 (2)0.069 (3)0.0261 (18)0.020 (2)0.0082 (15)0.0087 (18)
O2W0.0287 (16)0.0265 (17)0.0368 (18)0.0013 (14)0.0173 (14)0.0016 (14)
O30.0278 (17)0.044 (2)0.0292 (17)0.0105 (15)0.0093 (13)0.0007 (15)
N10.0173 (17)0.024 (2)0.027 (2)0.0001 (14)0.0076 (15)0.0021 (15)
C10.019 (2)0.030 (3)0.029 (2)0.0008 (18)0.0050 (18)0.0042 (19)
C20.033 (2)0.034 (3)0.024 (2)0.001 (2)0.0094 (19)0.001 (2)
C30.026 (2)0.021 (2)0.039 (3)0.0057 (19)0.0181 (19)0.006 (2)
C40.018 (2)0.031 (3)0.038 (3)0.0010 (19)0.0080 (18)0.004 (2)
C50.029 (2)0.025 (2)0.027 (2)0.0027 (19)0.0050 (19)0.0023 (19)
C60.031 (2)0.030 (3)0.042 (3)0.004 (2)0.019 (2)0.011 (2)
C70.029 (2)0.023 (2)0.038 (3)0.0069 (19)0.018 (2)0.0010 (19)
Geometric parameters (Å, º) top
Cu1—N11.999 (4)N1—C51.351 (6)
Cu1—N1i1.999 (4)C1—C21.379 (6)
Cu1—O2Wi2.004 (3)C1—H10.9300
Cu1—O2W2.004 (3)C2—C31.402 (7)
Cu1—O1Wi2.419 (3)C2—H20.9300
Cu1—O1W2.419 (3)C3—C41.387 (7)
S1—O11.450 (4)C3—C61.524 (6)
S1—O21.455 (4)C4—C51.382 (6)
S1—O31.460 (4)C4—H40.9300
S1—C71.780 (4)C5—H50.9300
O1W—H1WA0.8200C6—C71.518 (7)
O1W—H1WB0.8152C6—H6A0.9700
O2W—H2WA0.8058C6—H6B0.9700
O2W—H2WB0.8143C7—H7A0.9700
N1—C11.338 (6)C7—H7B0.9700
N1—Cu1—N1i180.0 (2)C5—N1—Cu1119.7 (3)
N1—Cu1—O2Wi91.04 (14)N1—C1—C2123.2 (4)
N1i—Cu1—O2Wi88.96 (14)N1—C1—H1118.4
N1—Cu1—O2W88.96 (14)C2—C1—H1118.4
N1i—Cu1—O2W91.04 (14)C1—C2—C3119.2 (4)
O2Wi—Cu1—O2W180.00 (17)C1—C2—H2120.4
N1—Cu1—O1Wi87.67 (14)C3—C2—H2120.4
N1i—Cu1—O1Wi92.33 (14)C4—C3—C2117.6 (4)
O2Wi—Cu1—O1Wi88.74 (13)C4—C3—C6121.3 (4)
O2W—Cu1—O1Wi91.26 (13)C2—C3—C6121.1 (4)
N1—Cu1—O1W92.33 (14)C5—C4—C3119.6 (4)
N1i—Cu1—O1W87.67 (14)C5—C4—H4120.2
O2Wi—Cu1—O1W91.26 (13)C3—C4—H4120.2
O2W—Cu1—O1W88.74 (13)N1—C5—C4122.7 (4)
O1Wi—Cu1—O1W180.00 (16)N1—C5—H5118.7
O1—S1—O2113.8 (3)C4—C5—H5118.7
O1—S1—O3112.1 (3)C7—C6—C3110.8 (4)
O2—S1—O3111.8 (2)C7—C6—H6A109.5
O1—S1—C7105.8 (2)C3—C6—H6A109.5
O2—S1—C7107.2 (2)C7—C6—H6B109.5
O3—S1—C7105.4 (2)C3—C6—H6B109.5
Cu1—O1W—H1WA109.4H6A—C6—H6B108.1
Cu1—O1W—H1WB133.6C6—C7—S1112.0 (3)
H1WA—O1W—H1WB106.5C6—C7—H7A109.2
Cu1—O2W—H2WA116.6S1—C7—H7A109.2
Cu1—O2W—H2WB112.1C6—C7—H7B109.2
H2WA—O2W—H2WB107.1S1—C7—H7B109.2
C1—N1—C5117.6 (4)H7A—C7—H7B107.9
C1—N1—Cu1122.3 (3)
Symmetry code: (i) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1WA···O2ii0.822.012.827 (5)179
O1W—H1WB···O3iii0.822.112.875 (5)157
O2W—H2WA···O1iv0.811.942.742 (5)176
O2W—H2WB···O3ii0.811.902.713 (4)175
Symmetry codes: (ii) x+1, y+1/2, z1/2; (iii) x+1, y, z; (iv) x, y1/2, z+1/2.
 

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