Tetra-aqua-bis[4-(4-pyrid-yl)pyrimidine-2-sulfonato]copper(II) dihydrate.

In the title complex, [Cu(C(9)H(6)N(3)O(3)S)(2)(H(2)O)(4)]·2H(2)O, the Cu(II) atom lies on an inversion centre and is coordinated by four water mol-ecules in equatorial positions and two N atoms from two 4-(4-pyrid-yl)pyrimidine-2-sulfonate ligands in apical positions. The asymmetric unit contains half of the complex and one free water mol-ecule. The water mol-ecules, including the uncoordinated water mol-ecules, and sulfonate O atoms are involved in O-H⋯O and O-H⋯N hydrogen-bonding inter-actions.

Related literature

For coordination complexes with pyridine-2 sulfonate ligands, see: Kimura et al. (1999 ▶); Lobana et al. (2004 ▶). For coordination complexes with 4-(pyridin-2-yl)pyrimidine-2-sulfonate, see: Zhu et al. (2007 ▶).

Experimental

Crystal data

[Cu(C9H6N3O3S)2(H2O)4]·2H2O

M = 644.09

Monoclinic,

a = 8.0727 (11) Å

b = 12.1502 (16) Å

c = 13.4911 (17) Å

β = 95.123 (2)°

V = 1318.0 (3) Å3

Z = 2

Mo Kα radiation

μ = 1.06 mm−1

T = 298 K

0.12 × 0.10 × 0.08 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.884, T max = 0.920

7057 measured reflections

2459 independent reflections

1786 reflections with I > 2σ(I)

R int = 0.079

Refinement

R[F 2 > 2σ(F 2)] = 0.038

wR(F 2) = 0.105

S = 1.00

2459 reflections

197 parameters

9 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.33 e Å−3

Δρmin = −0.37 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT-Plus (Bruker, 2007 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809011738/at2756sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809011738/at2756Isup2.hkl

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

[Cu(C9H6N3O3S)2(H2O)4]·2H2O	F(000) = 662
Mr = 644.09	Dx = 1.623 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2459 reflections
a = 8.0727 (11) Å	θ = 2.3–25.5°
b = 12.1502 (16) Å	µ = 1.06 mm−1
c = 13.4911 (17) Å	T = 298 K
β = 95.123 (2)°	Block, blue
V = 1318.0 (3) Å3	0.12 × 0.10 × 0.08 mm
Z = 2

Bruker APEXII CCD area-detector diffractometer	2459 independent reflections
Radiation source: fine-focus sealed tube	1786 reflections with I > 2σ(I)
graphite	Rint = 0.079
φ and ω scans	θmax = 25.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −9→9
Tmin = 0.884, Tmax = 0.920	k = −14→12
7057 measured reflections	l = −16→13

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105	H atoms treated by a mixture of independent and constrained refinement
S = 1.00	w = 1/[σ2(Fo2) + (0.044P)2] where P = (Fo2 + 2Fc2)/3
2459 reflections	(Δ/σ)max < 0.001
197 parameters	Δρmax = 0.33 e Å−3
9 restraints	Δρmin = −0.37 e Å−3

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	1.0000	0.5000	0.5000	0.0309 (6)
S1	0.7319 (3)	−0.21520 (17)	0.67968 (16)	0.0350 (7)
C1	0.7066 (10)	−0.1463 (7)	0.5611 (6)	0.0296 (19)
C2	0.6103 (12)	−0.1450 (8)	0.3997 (7)	0.044 (2)
H2	0.5582	−0.1793	0.3436	0.053*
C3	0.6619 (11)	−0.0369 (7)	0.3918 (7)	0.039 (2)
H3	0.6460	0.0009	0.3318	0.047*
C4	0.7378 (10)	0.0130 (7)	0.4763 (6)	0.030 (2)
C5	0.8025 (10)	0.1277 (6)	0.4787 (6)	0.0285 (19)
C6	0.7554 (11)	0.2040 (7)	0.4050 (6)	0.037 (2)
H6	0.6823	0.1839	0.3508	0.044*
C7	0.8170 (11)	0.3090 (7)	0.4123 (7)	0.037 (2)
H7	0.7832	0.3590	0.3624	0.044*
C8	0.9733 (11)	0.2692 (7)	0.5587 (6)	0.032 (2)
H8	1.0496	0.2910	0.6107	0.038*
C9	0.9145 (11)	0.1623 (7)	0.5569 (6)	0.033 (2)
H9	0.9497	0.1137	0.6077	0.040*
H1W	0.707 (11)	0.500 (5)	0.480 (5)	0.080*
H2W	0.693 (10)	0.617 (5)	0.471 (6)	0.080*
H3W	0.881 (8)	0.562 (5)	0.658 (7)	0.080*
H4W	0.931 (11)	0.455 (5)	0.681 (6)	0.080*
H5W	0.531 (10)	0.463 (9)	0.341 (4)	0.080*
H6W	0.631 (7)	0.518 (8)	0.286 (6)	0.080*
N1	0.7598 (8)	−0.0431 (6)	0.5630 (5)	0.0307 (17)
N2	0.6322 (9)	−0.2021 (6)	0.4845 (5)	0.0386 (19)
N3	0.9233 (9)	0.3430 (5)	0.4875 (5)	0.0305 (16)
O1	0.8989 (8)	−0.1917 (6)	0.7206 (5)	0.0557 (19)
O2	0.7032 (8)	−0.3316 (5)	0.6583 (5)	0.0497 (18)
O3	0.6036 (8)	−0.1672 (5)	0.7337 (4)	0.0464 (17)
O1W	0.7375 (9)	0.5611 (6)	0.4501 (6)	0.059 (2)
O2W	0.9469 (8)	0.5109 (5)	0.6488 (5)	0.0445 (17)
O3W	0.5402 (9)	0.4870 (7)	0.2846 (6)	0.062 (2)

	U11	U22	U33	U12	U13	U23
Cu1	0.0474 (10)	0.0141 (8)	0.0317 (9)	−0.0047 (7)	0.0059 (7)	0.0003 (6)
S1	0.0505 (15)	0.0172 (12)	0.0378 (14)	0.0007 (10)	0.0069 (11)	0.0024 (9)
C1	0.037 (5)	0.019 (4)	0.033 (5)	0.000 (4)	0.008 (4)	−0.003 (4)
C2	0.059 (6)	0.033 (6)	0.039 (6)	−0.009 (5)	−0.004 (5)	−0.007 (5)
C3	0.056 (6)	0.024 (5)	0.036 (5)	−0.006 (4)	−0.001 (4)	0.005 (4)
C4	0.035 (5)	0.021 (5)	0.034 (5)	0.000 (4)	0.003 (4)	−0.001 (4)
C5	0.037 (5)	0.017 (4)	0.032 (5)	−0.003 (4)	0.005 (4)	0.001 (4)
C6	0.043 (5)	0.027 (5)	0.038 (5)	−0.005 (4)	−0.006 (4)	0.002 (4)
C7	0.046 (5)	0.022 (5)	0.040 (5)	−0.001 (4)	−0.004 (4)	0.010 (4)
C8	0.044 (5)	0.021 (5)	0.030 (5)	−0.004 (4)	0.002 (4)	−0.002 (4)
C9	0.049 (5)	0.018 (4)	0.033 (5)	−0.001 (4)	0.003 (4)	0.006 (4)
N1	0.044 (4)	0.017 (4)	0.032 (4)	−0.002 (3)	0.005 (3)	0.001 (3)
N2	0.055 (5)	0.023 (4)	0.038 (4)	−0.007 (4)	0.002 (4)	0.000 (3)
N3	0.042 (4)	0.018 (4)	0.032 (4)	−0.001 (3)	0.005 (3)	0.002 (3)
O1	0.056 (4)	0.046 (5)	0.062 (4)	−0.001 (3)	−0.011 (3)	0.016 (4)
O2	0.080 (5)	0.015 (3)	0.056 (4)	−0.001 (3)	0.016 (4)	0.003 (3)
O3	0.064 (4)	0.037 (4)	0.040 (4)	0.008 (3)	0.015 (3)	−0.002 (3)
O1W	0.068 (5)	0.027 (4)	0.083 (5)	0.005 (4)	0.007 (4)	−0.012 (4)
O2W	0.061 (4)	0.024 (4)	0.050 (4)	0.003 (3)	0.016 (3)	0.006 (3)
O3W	0.059 (5)	0.058 (5)	0.067 (5)	−0.005 (4)	−0.004 (4)	0.009 (4)

Cu1—N3	2.008 (7)	C4—N1	1.352 (10)
Cu1—N3i	2.008 (7)	C4—C5	1.487 (11)
Cu1—O2W	2.094 (6)	C5—C6	1.388 (11)
Cu1—O2Wi	2.094 (6)	C5—C9	1.391 (11)
Cu1—O1W	2.289 (7)	C6—C7	1.370 (12)
Cu1—O1Wi	2.289 (7)	C6—H6	0.9300
Cu1—H1W	2.36 (9)	C7—N3	1.335 (11)
Cu1—H3W	2.53 (7)	C7—H7	0.9300
S1—O1	1.439 (7)	C8—N3	1.349 (10)
S1—O3	1.442 (6)	C8—C9	1.382 (11)
S1—O2	1.458 (6)	C8—H8	0.9300
S1—C1	1.801 (8)	C9—H9	0.9300
C1—N1	1.324 (10)	O1W—H1W	0.89 (3)
C1—N2	1.334 (10)	O1W—H2W	0.83 (7)
C2—N2	1.336 (11)	O2W—H3W	0.83 (6)
C2—C3	1.385 (12)	O2W—H4W	0.82 (7)
C2—H2	0.9300	O3W—H5W	0.82 (6)
C3—C4	1.384 (12)	O3W—H6W	0.82 (7)
C3—H3	0.9300
N3—Cu1—N3i	180.000 (1)	N2—C2—C3	122.7 (8)
N3—Cu1—O2W	93.0 (3)	N2—C2—H2	118.7
N3i—Cu1—O2W	87.0 (3)	C3—C2—H2	118.6
N3—Cu1—O2Wi	87.0 (3)	C2—C3—C4	117.8 (8)
N3i—Cu1—O2Wi	93.0 (3)	C2—C3—H3	121.1
O2W—Cu1—O2Wi	180.000 (1)	C4—C3—H3	121.1
N3—Cu1—O1W	90.7 (3)	N1—C4—C3	120.3 (8)
N3i—Cu1—O1W	89.3 (3)	N1—C4—C5	115.8 (7)
O2W—Cu1—O1W	89.9 (3)	C3—C4—C5	123.9 (8)
O2Wi—Cu1—O1W	90.1 (3)	C6—C5—C9	117.3 (8)
N3—Cu1—O1Wi	89.3 (3)	C6—C5—C4	122.5 (8)
N3i—Cu1—O1Wi	90.7 (3)	C9—C5—C4	120.2 (7)
O2W—Cu1—O1Wi	90.1 (3)	C7—C6—C5	119.7 (8)
O2Wi—Cu1—O1Wi	89.9 (3)	C7—C6—H6	120.1
O1W—Cu1—O1Wi	180.000 (1)	C5—C6—H6	120.1
N3—Cu1—H1W	72.1 (15)	N3—C7—C6	123.2 (8)
N3i—Cu1—H1W	107.9 (15)	N3—C7—H7	118.5
O2W—Cu1—H1W	79.5 (18)	C6—C7—H7	118.4
O2Wi—Cu1—H1W	100.5 (18)	N3—C8—C9	122.1 (8)
O1Wi—Cu1—H1W	158.0 (4)	N3—C8—H8	119.0
N3—Cu1—H3W	102.5 (19)	C9—C8—H8	119.0
N3i—Cu1—H3W	77.5 (19)	C8—C9—C5	119.8 (8)
O2W—Cu1—H3W	17.7 (12)	C8—C9—H9	120.1
O2Wi—Cu1—H3W	162.3 (12)	C5—C9—H9	120.1
O1W—Cu1—H3W	75.0 (16)	C1—N1—C4	116.4 (7)
O1Wi—Cu1—H3W	105.0 (16)	C1—N2—C2	114.6 (8)
H1W—Cu1—H3W	69 (3)	C8—N3—C7	117.9 (7)
O1—S1—O3	114.6 (4)	C8—N3—Cu1	120.1 (6)
O1—S1—O2	113.3 (4)	C7—N3—Cu1	122.0 (6)
O3—S1—O2	112.6 (4)	Cu1—O1W—H1W	83 (6)
O1—S1—C1	106.0 (4)	Cu1—O1W—H2W	126 (7)
O3—S1—C1	103.4 (4)	H1W—O1W—H2W	112 (4)
O2—S1—C1	105.8 (4)	Cu1—O2W—H3W	113 (6)
N1—C1—N2	128.2 (8)	Cu1—O2W—H4W	121 (7)
N1—C1—S1	114.4 (6)	H3W—O2W—H4W	114 (8)
N2—C1—S1	117.4 (6)	H5W—O3W—H6W	107 (8)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H2W···O2ii	0.83 (7)	2.60 (7)	3.130 (9)	123 (7)
O1W—H2W···N2ii	0.83 (7)	2.27 (4)	3.047 (10)	158 (7)
O2W—H4W···O3iii	0.82 (7)	1.91 (7)	2.734 (9)	175 (11)
O2W—H3W···O2ii	0.83 (6)	1.93 (6)	2.756 (9)	169 (10)
O2W—H3W···S1ii	0.83 (6)	2.99 (4)	3.794 (7)	163 (7)
O3W—H5W···O2iv	0.82 (6)	2.47 (7)	2.879 (10)	111 (6)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H2W⋯O2i	0.83 (7)	2.60 (7)	3.130 (9)	123 (7)
O1W—H2W⋯N2i	0.83 (7)	2.27 (4)	3.047 (10)	158 (7)
O2W—H4W⋯O3ii	0.82 (7)	1.91 (7)	2.734 (9)	175 (11)
O2W—H3W⋯O2i	0.83 (6)	1.93 (6)	2.756 (9)	169 (10)
O3W—H5W⋯O2iii	0.82 (6)	2.47 (7)	2.879 (10)	111 (6)

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