Poly[hexa-aqua-copper(II) [di-μ(3)-sulfato-disodiate(I)]].

The title compound, {[Cu(H(2)O)(6)][Na(2)(SO(4))(2)]}(n), has been prepared under mild hydro-thermal conditions and has been structurally characterized. It exhibits a structure in which the inorganic frameworks are three-dimensional, participating in extensive hydrogen bonding. Copper occupies a special position (). The Na atom is coordinated by five O atoms of four sulfates [Na-O distances are between 2.825 (3) and 2.983 (3) Å]. The four O atoms of the sulfate ligand are coordinated to four Na atoms, the sulfate ligands coordinating in a chelating/bridging tetra-dentate mode.

Related literature

For the structure of [C6H18N2]0.5[Fe(SO4)2(H2O)2], see: Fu et al. (2006 ▶)

Experimental

Crystal data

[Cu(H2O)6][Na2(SO4)2]

M = 409.74

Monoclinic,

a = 6.2345 (12) Å

b = 12.333 (3) Å

c = 9.1822 (18) Å

β = 105.56 (3)°

V = 680.1 (3) Å3

Z = 2

Mo Kα radiation

μ = 2.04 mm−1

T = 291 (2) K

0.20 × 0.17 × 0.17 mm

Data collection

Rigaku R-AXIS IV diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ▶) T min = 0.607, T max = 0.709

2371 measured reflections

1322 independent reflections

1257 reflections with I > 2σ(I)

R int = 0.026

Refinement

R[F 2 > 2σ(F 2)] = 0.036

wR(F 2) = 0.092

S = 1.09

1322 reflections

113 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.51 e Å−3

Δρmin = −0.42 e Å−3

Data collection: PROCESS (Rigaku, 1996 ▶); cell refinement: PROCESS; data reduction: PROCESS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997 ▶); molecular graphics: TEXSAN (Molecular Structure Corporation, 1997 ▶); software used to prepare material for publication: TEXSAN.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807067608/fi2054sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807067608/fi2054Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Cu(H2O)6][Na2(SO4)2]	F000 = 414
Mr = 409.74	Dx = 2.001 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 289 reflections
a = 6.2345 (12) Å	θ = 2–25.1º
b = 12.333 (3) Å	µ = 2.04 mm−1
c = 9.1822 (18) Å	T = 291 (2) K
β = 105.56 (3)º	Prismatic, blue
V = 680.1 (3) Å3	0.20 × 0.17 × 0.17 mm
Z = 2

Rigaku R-AXIS IV diffractometer	1322 independent reflections
Radiation source: fine-focus sealed tube	1257 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.026
Detector resolution: 0 pixels mm-1	θmax = 26.0º
T = 291(2) K	θmin = 2.8º
Oscillation frames scans	h = 0→7
Absorption correction: multi-scan(SADABS; Sheldrick, 2004)	k = −15→15
Tmin = 0.607, Tmax = 0.709	l = −11→10
2371 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.036	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.092	w = 1/[σ2(Fo2) + (0.0419P)2 + 1.2605P] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max < 0.001
1322 reflections	Δρmax = 0.51 e Å−3
113 parameters	Δρmin = −0.42 e Å−3
4 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.053 (4)

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.

	x	y	z	Uiso*/Ueq
Cu1	0.5000	0.5000	1.0000	0.0195 (2)
S1	0.76455 (13)	0.63853 (6)	0.59661 (9)	0.0249 (2)
Na1	0.8483 (3)	0.35098 (12)	0.62649 (17)	0.0382 (4)
O1	0.5346 (4)	0.3875 (2)	0.8249 (3)	0.0340 (6)
O2	0.3313 (4)	0.6137 (2)	0.8339 (3)	0.0360 (6)
H2F	0.192 (3)	0.594 (4)	0.786 (4)	0.045 (12)*
H2E	0.409 (8)	0.620 (4)	0.765 (4)	0.062 (15)*
O3	0.7863 (4)	0.5650 (2)	0.9976 (3)	0.0253 (5)
H3F	0.801 (8)	0.627 (4)	1.025 (6)	0.054 (15)*
O4	0.8777 (4)	0.56884 (18)	0.7250 (2)	0.0289 (5)
O5	0.7360 (5)	0.5768 (3)	0.4569 (3)	0.0486 (8)
O6	0.9065 (4)	0.7338 (2)	0.5942 (3)	0.0412 (7)
O7	0.5467 (4)	0.6744 (2)	0.6153 (3)	0.0357 (6)
H3E	0.825 (7)	0.563 (3)	0.911 (3)	0.036 (11)*
H1F	0.439 (7)	0.401 (4)	0.734 (3)	0.068 (16)*
H1E	0.503 (7)	0.327 (4)	0.846 (5)	0.038 (12)*

	U11	U22	U33	U12	U13	U23
Cu1	0.0200 (3)	0.0198 (3)	0.0185 (3)	−0.00122 (18)	0.0047 (2)	0.00199 (18)
S1	0.0269 (4)	0.0244 (4)	0.0222 (4)	0.0025 (3)	0.0046 (3)	0.0043 (3)
Na1	0.0385 (8)	0.0395 (8)	0.0391 (8)	−0.0010 (6)	0.0149 (7)	−0.0020 (6)
O1	0.0213 (14)	0.0204 (14)	0.0257 (13)	−0.0061 (11)	0.0075 (11)	0.0023 (11)
O2	0.0210 (13)	0.0221 (15)	0.0255 (13)	−0.0063 (11)	0.0076 (11)	0.0023 (11)
O3	0.0262 (11)	0.0255 (12)	0.0260 (12)	−0.0027 (9)	0.0099 (9)	−0.0009 (9)
O4	0.0315 (12)	0.0313 (13)	0.0239 (11)	0.0042 (10)	0.0075 (9)	0.0080 (9)
O5	0.0633 (19)	0.0553 (18)	0.0234 (13)	0.0095 (15)	0.0051 (12)	−0.0072 (12)
O6	0.0347 (14)	0.0320 (13)	0.0557 (17)	−0.0018 (11)	0.0100 (12)	0.0155 (12)
O7	0.0258 (12)	0.0333 (13)	0.0477 (15)	0.0045 (10)	0.0094 (11)	0.0033 (11)

Cu1—O3i	1.962 (2)	Na1—O7ii	2.856 (3)
Cu1—O3	1.962 (2)	Na1—O6iii	2.983 (3)
Cu1—O2i	2.130 (3)	O1—H1F	0.90 (3)
Cu1—O2	2.130 (3)	O1—H1E	0.81 (5)
Cu1—O1	2.178 (3)	O2—H2F	0.90 (3)
Cu1—O1i	2.178 (3)	O2—H2E	0.90 (4)
S1—O5	1.461 (3)	O3—H3F	0.80 (5)
S1—O6	1.475 (3)	O3—H3E	0.89 (3)
S1—O4	1.476 (2)	O6—Na1iv	2.983 (3)
S1—O7	1.482 (3)	O7—Na1ii	2.856 (3)
Na1—O4	2.825 (3)
O3i—Cu1—O3	180.0	O5—S1—O7	110.99 (17)
O3i—Cu1—O2i	89.95 (10)	O6—S1—O7	109.63 (15)
O3—Cu1—O2i	90.05 (10)	O4—S1—O7	109.74 (14)
O3i—Cu1—O2	90.05 (10)	O4—Na1—O7ii	108.76 (8)
O3—Cu1—O2	89.95 (10)	O4—Na1—O6iii	102.19 (8)
O2i—Cu1—O2	180.000 (1)	O7ii—Na1—O6iii	138.69 (9)
O3i—Cu1—O1	91.07 (10)	Cu1—O1—H1F	113 (4)
O3—Cu1—O1	88.93 (10)	Cu1—O1—H1E	109 (3)
O2i—Cu1—O1	88.93 (10)	H1F—O1—H1E	104 (5)
O2—Cu1—O1	91.07 (10)	Cu1—O2—H2F	113 (3)
O3i—Cu1—O1i	88.93 (10)	Cu1—O2—H2E	108 (3)
O3—Cu1—O1i	91.07 (10)	H2F—O2—H2E	109 (4)
O2i—Cu1—O1i	91.07 (10)	Cu1—O3—H3F	114 (4)
O2—Cu1—O1i	88.93 (10)	Cu1—O3—H3E	118 (3)
O1—Cu1—O1i	180.000 (1)	H3F—O3—H3E	105 (4)
O5—S1—O6	109.52 (18)	S1—O4—Na1	108.78 (12)
O5—S1—O4	108.50 (16)	S1—O6—Na1iv	122.98 (15)
O6—S1—O4	108.40 (15)	S1—O7—Na1ii	120.20 (14)
O5—S1—O4—Na1	−16.47 (19)	O4—S1—O6—Na1iv	−41.0 (2)
O6—S1—O4—Na1	−135.34 (14)	O7—S1—O6—Na1iv	78.82 (19)
O7—S1—O4—Na1	104.95 (14)	O5—S1—O7—Na1ii	−9.3 (2)
O7ii—Na1—O4—S1	−28.50 (15)	O6—S1—O7—Na1ii	111.83 (17)
O6iii—Na1—O4—S1	179.25 (12)	O4—S1—O7—Na1ii	−129.22 (15)
O5—S1—O6—Na1iv	−159.17 (16)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2F···O4v	0.90 (3)	1.915 (15)	2.790 (3)	166 (4)
O3—H3F···O6vi	0.80 (5)	1.89 (5)	2.674 (4)	167 (5)
O1—H1F···O5ii	0.90 (3)	1.82 (3)	2.719 (4)	175 (5)
O1—H1E···O7vii	0.80 (5)	1.96 (5)	2.759 (4)	173 (4)
O2—H2E···O7	0.90 (4)	1.93 (4)	2.800 (4)	164 (5)
O3—H3E···O4	0.89 (3)	1.83 (3)	2.712 (3)	174 (4)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2F⋯O4i	0.90 (3)	1.915 (15)	2.790 (3)	166 (4)
O3—H3F⋯O6ii	0.80 (5)	1.89 (5)	2.674 (4)	167 (5)
O1—H1F⋯O5iii	0.90 (3)	1.82 (3)	2.719 (4)	175 (5)
O1—H1E⋯O7iv	0.80 (5)	1.96 (5)	2.759 (4)	173 (4)
O2—H2E⋯O7	0.90 (4)	1.93 (4)	2.800 (4)	164 (5)
O3—H3E⋯O4	0.89 (3)	1.83 (3)	2.712 (3)	174 (4)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .