Diaqua-dichlorido[5-(3-pyridinio)tetra-zolato-κN]copper(II) dihydrate.

The title compound, [CuCl(2)(C(6)H(5)N(5))(2)(H(2)O)(2)]·2H(2)O, was synthesized by hydro-thermal reaction of CuCl(2) with 3-(2H-tetra-zol-5-yl)pyridine. The Cu(II) cation, located on an inversion center, is coordinated by two Cl(-) ions, two N atoms from two 5-(3-pyridinio)tetra-zolate zwitterions and two O atoms from two water mol-ecules in a distorted octa-hedral geometry. In the crystal, mol-ecules are linked into a two-dimensional sheet parallel to (001) by N-H⋯N, O-H⋯N, O-H⋯O and O-H⋯Cl hydrogen bonds involving the pyridinium N atom, the Cl atoms and the coordinated and free water mol-ecules. The latter are disordered over two positions in a 0.54:0.46 ratio.

Related literature

For general background to metal-organic coordination compounds, see: Chen et al. (2000 ▶, 2001 ▶); Fu & Xiong (2008 ▶); Fu et al. (2007 ▶); Liu et al. (1999 ▶); Xie et al. (2002 ▶, 2003 ▶); Zhang et al. (2001 ▶); Zhao et al. (2004 ▶). For related structures, see: Wang et al. (2005 ▶); Fu et al. (2008 ▶).

Experimental

Crystal data

[CuCl2(C6n class="Species">H5N5)2(H2O)2]·2H2O

M = 500.80

Triclinic,

a = 6.5484 (13) Å

b = 8.3348 (17) Å

c = 9.1215 (18) Å

α = 99.54 (3)°

β = 110.22 (3)°

γ = 91.73 (3)°

V = 458.64 (19) Å3

Z = 1

Mo Kα radiation

μ = 1.53 mm−1

T = 298 K

0.15 × 0.10 × 0.10 mm

Data collection

Rigaku Mercury2 diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.85, T max = 1.00 (expected range = 0.729–0.858)

4880 measured reflections

2103 independent reflections

1953 reflections with I > 2σ(I)

R int = 0.037

Refinement

R[F 2 > 2σ(F 2)] = 0.045

wR(F 2) = 0.114

S = 1.31

2103 reflections

142 parameters

H-atom parameters constrained

Δρmax = 0.33 e Å−3

Δρmin = −0.43 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶), ORTEP-3 for Windows (Farrugia, 1997 ▶) and SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809033042/dn2471sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809033042/dn2471Isup2.hkl

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

[CuCl2(C6H5N5)2(H2O)2]·2H2O	Z = 1
Mr = 500.80	F(000) = 255
Triclinic, P1	Dx = 1.813 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.5484 (13) Å	Cell parameters from 1953 reflections
b = 8.3348 (17) Å	θ = 3.1–27.5°
c = 9.1215 (18) Å	µ = 1.53 mm−1
α = 99.54 (3)°	T = 298 K
β = 110.22 (3)°	Block, blue
γ = 91.73 (3)°	0.15 × 0.10 × 0.10 mm
V = 458.64 (19) Å3

Rigaku Mercury2 diffractometer	2103 independent reflections
Radiation source: fine-focus sealed tube	1953 reflections with I > 2σ(I)
graphite	Rint = 0.037
Detector resolution: 13.6612 pixels mm-1	θmax = 27.5°, θmin = 3.1°
CCD profile fitting scans	h = −8→8
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005)	k = −10→10
Tmin = 0.85, Tmax = 1.00	l = −11→11
4880 measured reflections

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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.114	H-atom parameters constrained
S = 1.31	w = 1/[σ2(Fo2) + 1.0933P] where P = (Fo2 + 2Fc2)/3
2103 reflections	(Δ/σ)max < 0.001
142 parameters	Δρmax = 0.33 e Å−3
0 restraints	Δρmin = −0.43 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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	Occ. (<1)
Cu1	0.5000	0.5000	0.5000	0.02259 (18)
N1	0.2750 (6)	−0.3207 (4)	0.0634 (4)	0.0311 (7)
H1	0.3009	−0.3948	0.1211	0.037*
N2	0.3845 (5)	0.1765 (3)	0.2805 (4)	0.0228 (6)
N3	0.3946 (5)	0.3381 (3)	0.2979 (3)	0.0226 (6)
N4	0.3283 (5)	0.3805 (4)	0.1585 (4)	0.0259 (7)
N5	0.2733 (6)	0.2488 (4)	0.0467 (4)	0.0268 (7)
C1	0.3091 (7)	−0.1653 (5)	0.1350 (5)	0.0294 (8)
H1A	0.3598	−0.1385	0.2454	0.035*
C2	0.2700 (6)	−0.0447 (4)	0.0473 (4)	0.0204 (7)
C3	0.1941 (6)	−0.0902 (4)	−0.1163 (4)	0.0253 (8)
H3	0.1656	−0.0105	−0.1792	0.030*
C4	0.1608 (7)	−0.2512 (5)	−0.1860 (5)	0.0299 (8)
H4	0.1095	−0.2821	−0.2962	0.036*
C5	0.2037 (7)	−0.3666 (5)	−0.0919 (5)	0.0325 (9)
H5	0.1825	−0.4770	−0.1375	0.039*
C6	0.3097 (6)	0.1261 (4)	0.1255 (4)	0.0203 (7)
O1W	0.3115 (5)	0.3482 (4)	0.6228 (4)	0.0451 (8)
H11W	0.3277	0.2489	0.6316	0.068*
H12W	0.1779	0.3657	0.5974	0.068*
Cl1	0.19420 (15)	0.63743 (11)	0.40795 (11)	0.0307 (2)
O2WA	0.2969 (13)	0.0279 (8)	0.5219 (8)	0.0506 (16)	0.54
H1WA	0.3360	0.0607	0.4513	0.076*	0.54
H2WA	0.1618	0.0387	0.5026	0.076*	0.54
O2WB	0.1538 (17)	0.0200 (10)	0.5354 (13)	0.068 (3)	0.46
H1WB	0.2070	−0.0699	0.5168	0.102*	0.46
H2WB	0.0279	0.0002	0.5394	0.102*	0.46

	U11	U22	U33	U12	U13	U23
Cu1	0.0278 (3)	0.0148 (3)	0.0195 (3)	0.0024 (2)	0.0043 (2)	−0.0033 (2)
N1	0.044 (2)	0.0169 (15)	0.0295 (17)	0.0012 (13)	0.0103 (15)	0.0029 (13)
N2	0.0311 (16)	0.0122 (13)	0.0221 (15)	0.0027 (11)	0.0069 (13)	0.0005 (11)
N3	0.0298 (16)	0.0125 (13)	0.0230 (15)	0.0038 (11)	0.0074 (13)	0.0001 (11)
N4	0.0378 (18)	0.0158 (14)	0.0215 (15)	0.0019 (12)	0.0086 (13)	0.0007 (11)
N5	0.0393 (18)	0.0169 (14)	0.0205 (15)	−0.0004 (13)	0.0079 (13)	0.0002 (12)
C1	0.042 (2)	0.0195 (18)	0.0226 (18)	−0.0009 (15)	0.0086 (16)	0.0004 (14)
C2	0.0228 (16)	0.0159 (16)	0.0210 (17)	0.0006 (12)	0.0082 (14)	−0.0017 (13)
C3	0.0301 (19)	0.0221 (18)	0.0217 (18)	0.0010 (14)	0.0078 (15)	0.0017 (14)
C4	0.034 (2)	0.027 (2)	0.0216 (18)	−0.0013 (16)	0.0075 (16)	−0.0072 (15)
C5	0.038 (2)	0.0192 (19)	0.035 (2)	−0.0013 (16)	0.0115 (18)	−0.0071 (16)
C6	0.0215 (16)	0.0168 (16)	0.0204 (17)	−0.0006 (12)	0.0064 (13)	0.0005 (13)
O1W	0.0381 (17)	0.0354 (17)	0.061 (2)	−0.0007 (13)	0.0175 (16)	0.0064 (15)
Cl1	0.0299 (5)	0.0288 (5)	0.0287 (5)	0.0066 (4)	0.0074 (4)	−0.0013 (4)
O2WA	0.069 (5)	0.034 (3)	0.051 (4)	0.008 (3)	0.023 (4)	0.007 (3)
O2WB	0.079 (7)	0.028 (4)	0.109 (8)	−0.001 (4)	0.051 (6)	0.009 (4)

Cu1—N3i	1.984 (3)	C2—C3	1.380 (5)
Cu1—N3	1.984 (3)	C2—C6	1.455 (5)
Cu1—Cl1	2.3070 (12)	C3—C4	1.362 (5)
Cu1—Cl1i	2.3070 (12)	C3—H3	0.9300
Cu1—O1W	2.390 (3)	C4—C5	1.365 (6)
Cu1—O1Wi	2.390 (3)	C4—H4	0.9300
N1—C5	1.312 (5)	C5—H5	0.9300
N1—C1	1.325 (5)	O1W—H11W	0.8509
N1—H1	0.8600	O1W—H12W	0.8482
N2—C6	1.314 (4)	O2WA—H1WA	0.8502
N2—N3	1.326 (4)	O2WA—H2WA	0.8506
N3—N4	1.306 (4)	O2WA—H1WB	0.9761
N4—N5	1.313 (4)	O2WB—H2WA	0.3777
N5—C6	1.327 (5)	O2WB—H1WB	0.8518
C1—C2	1.362 (5)	O2WB—H2WB	0.8501
C1—H1A	0.9300
N3i—Cu1—N3	180.000 (1)	C2—C1—H1A	119.9
N3i—Cu1—Cl1	90.15 (9)	C1—C2—C3	117.9 (3)
N3—Cu1—Cl1	89.85 (9)	C1—C2—C6	120.4 (3)
N3i—Cu1—Cl1i	89.85 (9)	C3—C2—C6	121.7 (3)
N3—Cu1—Cl1i	90.15 (9)	C4—C3—C2	120.3 (4)
Cl1—Cu1—Cl1i	180.000 (1)	C4—C3—H3	119.8
N3i—Cu1—O1W	87.13 (12)	C2—C3—H3	119.8
N3—Cu1—O1W	92.87 (12)	C3—C4—C5	119.1 (4)
Cl1—Cu1—O1W	89.21 (9)	C3—C4—H4	120.4
Cl1i—Cu1—O1W	90.79 (9)	C5—C4—H4	120.4
N3i—Cu1—O1Wi	92.87 (12)	N1—C5—C4	119.6 (3)
N3—Cu1—O1Wi	87.13 (12)	N1—C5—H5	120.2
Cl1—Cu1—O1Wi	90.79 (9)	C4—C5—H5	120.2
Cl1i—Cu1—O1Wi	89.21 (9)	N2—C6—N5	112.5 (3)
O1W—Cu1—O1Wi	180.0	N2—C6—C2	124.4 (3)
C5—N1—C1	122.9 (3)	N5—C6—C2	123.2 (3)
C5—N1—H1	118.6	Cu1—O1W—H11W	124.2
C1—N1—H1	118.6	Cu1—O1W—H12W	112.4
C6—N2—N3	103.8 (3)	H11W—O1W—H12W	110.7
N4—N3—N2	109.9 (3)	H1WA—O2WA—H2WA	109.9
N4—N3—Cu1	122.7 (2)	H1WA—O2WA—H1WB	131.0
N2—N3—Cu1	127.4 (2)	H2WA—O2WA—H1WB	64.2
N3—N4—N5	109.5 (3)	H2WA—O2WB—H1WB	97.6
N4—N5—C6	104.4 (3)	H2WA—O2WB—H2WB	122.2
N1—C1—C2	120.2 (4)	H1WB—O2WB—H2WB	109.3
N1—C1—H1A	119.9

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···N4ii	0.86	1.96	2.763 (4)	155
O1W—H11W···O2WA	0.85	1.91	2.663 (7)	146
O1W—H11W···O2WB	0.85	2.08	2.779 (9)	139
O1W—H12W···Cl1iii	0.85	2.42	3.233 (3)	161
O2WA—H1WA···N2	0.85	2.07	2.906 (8)	168
O2WB—H1WB···Cl1ii	0.85	2.46	3.259 (9)	156
O2WB—H2WB···O2WBiv	0.85	1.14	1.89 (2)	143

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯N4i	0.86	1.96	2.763 (4)	155
O1W—H11W⋯O2WA	0.85	1.91	2.663 (7)	146
O1W—H11W⋯O2WB	0.85	2.08	2.779 (9)	139
O1W—H12W⋯Cl1ii	0.85	2.42	3.233 (3)	161
O2WA—H1WA⋯N2	0.85	2.07	2.906 (8)	168
O2WB—H1WB⋯Cl1i	0.85	2.46	3.259 (9)	156

Symmetry codes: (i) ; (ii) .