catena-Poly­[[[di­aqua­bis(5-chloro­pyridinium-2-olato-[kappa]O)copper(II)]-[mu]-pyrazine-[kappa]²N:N'] diperchlorate]

In the title compound, [Cu(C₅H₄ClNO)₂(C₄H₄N₂)(H₂O)₂](ClO₄)₂, the Cu atom, which lies on an inversion centre, has an octahedral environment. The pyrazine ligand also lies about an inversion centre and links adjacent Cu atoms into a chain running along the b axis; perchlorate anions occupy the space between the chains, and the chains use the coordinated water mol­ecules to link to the anions, resulting in a hydrogen-bonded ribbon structure. The donor 5-chloro-2-hydroxy­pyridine ligand exists in the zwitterionic form, i.e. 5-chloro­pyridinium-2-olate.

Computing details

Data collection: R3m Software (Siemens, 1990); cell refinement: R3m Software; data reduction: R3m Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[[diaquabis(5-chloropyridinium-2-olato-κO)copper(II)]-µ-pyrazine- κ²N:N'] diperchlorate]

Crystal data

[Cu(C5H4ClNO)2(C4H4N2)(H2O)2](ClO4)2	F(000) = 1284
Mr = 637.65	Dx = 1.820 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 22.247 (8) Å	Cell parameters from 25 reflections
b = 6.888 (2) Å	θ = 7–15°
c = 15.211 (4) Å	µ = 1.47 mm^−1
β = 93.07 (1)°	T = 298 K
V = 2328 (1) Å^3	Block, blue
Z = 4	0.46 × 0.42 × 0.36 mm

Data collection

Siemens R3m four-circle diffractometer	2251 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.025
Graphite monochromator	θmax = 29.0°, θmin = 3.1°
ω scans	h = 0→27
Absorption correction: empirical (using intensity measurements) via ψ scan (North et al., 1968)	k = 0→9
Tmin = 0.515, Tmax = 0.590	l = −20→20
3006 measured reflections	2 standard reflections every 150 reflections
2941 independent reflections	intensity decay: none

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.122	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0648P)^2 + 3.7085P] where P = (Fo^2 + 2Fc^2)/3
2941 reflections	(Δ/σ)max < 0.001
172 parameters	Δρmax = 0.43 e Å^−3
3 restraints	Δρmin = −0.76 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.2500	0.2500	0.0000	0.0270 (1)
Cl1	−0.06134 (4)	0.2108 (2)	0.12793 (8)	0.0663 (3)
Cl2	0.13731 (4)	0.7126 (1)	0.19823 (5)	0.0461 (2)
O1	0.1651 (1)	0.2547 (3)	−0.0431 (1)	0.033 (1)
O2	0.1772 (2)	0.5729 (5)	0.2414 (2)	0.087 (1)
O3	0.1558 (2)	0.9000 (5)	0.2278 (3)	0.100 (1)
O4	0.0773 (2)	0.6824 (8)	0.2202 (2)	0.111 (2)
O5	0.1401 (1)	0.6942 (6)	0.1062 (2)	0.082 (1)
O1W	0.2281 (1)	0.2607 (3)	0.1518 (1)	0.041 (1)
N1	0.1109 (1)	0.1914 (4)	0.0776 (2)	0.040 (1)
N2	0.2508 (1)	0.5480 (3)	−0.0018 (1)	0.029 (1)
C1	0.1143 (1)	0.2426 (4)	−0.0080 (2)	0.030 (1)
C2	0.0586 (1)	0.2775 (4)	−0.0558 (2)	0.039 (1)
C3	0.0052 (1)	0.2667 (4)	−0.0153 (2)	0.041 (1)
C4	0.0056 (1)	0.2203 (4)	0.0746 (2)	0.042 (1)
C5	0.0583 (1)	0.1805 (5)	0.1195 (2)	0.045 (1)
C6	0.2178 (1)	0.6496 (4)	−0.0620 (2)	0.032 (1)
C7	0.2831 (1)	0.6474 (4)	0.0601 (2)	0.031 (1)
H1W1	0.216 (2)	0.358 (3)	0.180 (2)	0.04 (1)*
H1W2	0.257 (1)	0.218 (6)	0.184 (2)	0.06 (1)*
H1N1	0.14391)	0.161 (6)	0.107 (2)	0.06 (1)*
H2	0.0585	0.3080	−0.1154	0.046*
H3	−0.0310	0.2899	−0.0470	0.049*
H5	0.0586	0.1459	0.1787	0.054*
H6	0.1951	0.5841	−0.1057	0.038*
H7	0.3064	0.5802	0.1025	0.037*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0222 (2)	0.0220 (2)	0.0365 (2)	−0.0004 (2)	0.0004 (2)	−0.0009 (2)
Cl1	0.0359 (5)	0.0923 (8)	0.0725 (6)	0.0012 (4)	0.0186 (4)	0.0042 (5)
Cl2	0.0435 (4)	0.0580 (5)	0.0364 (4)	0.0060 (3)	−0.0022 (3)	0.0037 (3)
O1	0.025 (1)	0.036 (1)	0.040 (1)	−0.002 (1)	0.000 (1)	−0.001 (1)
O2	0.127 (3)	0.069 (2)	0.061 (2)	0.047 (2)	−0.038 (2)	−0.012 (1)
O3	0.126 (3)	0.057 (2)	0.110 (3)	0.001 (2)	−0.055 (2)	0.006 (2)
O4	0.067 (2)	0.198 (4)	0.071 (2)	−0.027 (3)	0.022 (2)	0.002 (3)
O5	0.058 (2)	0.153 (3)	0.036 (1)	0.019 (2)	0.002 (1)	0.009 (2)
O1W	0.039 (1)	0.047 (1)	0.037 (1)	0.003 (1)	−0.003 (1)	−0.004 (1)
N1	0.029 (1)	0.053 (2)	0.038 (1)	0.003 (1)	−0.004 (1)	0.006 (1)
N2	0.029 (1)	0.022 (1)	0.036 (1)	−0.001 (1)	0.000 (1)	−0.001 (1)
C1	0.026 (1)	0.026 (1)	0.038 (1)	0.001 (1)	0.000 (1)	−0.002 (1)
C2	0.030 (1)	0.045 (2)	0.040 (2)	0.005 (1)	−0.004 (1)	0.001 (1)
C3	0.029 (1)	0.049 (2)	0.045 (2)	0.005 (1)	−0.006 (1)	−0.003 (1)
C4	0.030 (2)	0.046 (2)	0.050 (2)	−0.001 (1)	0.007 (1)	−0.002 (1)
C5	0.036 (2)	0.061 (2)	0.039 (2)	0.001 (1)	0.004 (1)	0.009 (2)
C6	0.034 (1)	0.025 (1)	0.036 (1)	−0.001 (1)	−0.004 (1)	−0.003 (1)
C7	0.031 (1)	0.027 (1)	0.033 (1)	0.000 (1)	−0.004 (1)	0.000 (1)

Geometric parameters (Å, º)

Cu1—O1	1.967 (2)	C1—C2	1.423 (4)
Cu1—N2	2.053 (2)	C2—C3	1.370 (4)
Cu1—O1W	2.387 (2)	C3—C4	1.403 (5)
Cl1—C4	1.736 (3)	C4—C5	1.352 (4)
Cl2—O2	1.444 (3)	C6—C7^i	1.399 (4)
Cl2—O3	1.420 (3)	O1W—H1W1	0.85 (3)
Cl2—O4	1.409 (3)	O1W—H1W2	0.84 (3)
Cl2—O5	1.410 (3)	N1—H1N1	0.85 (1)
O1—C1	1.279 (3)	C2—H2	0.9300
N1—C1	1.353 (4)	C3—H3	0.9300
N1—C5	1.365 (4)	C5—H5	0.9300
N2—C6	1.339 (3)	C6—H6	0.9300
N2—C7	1.342 (3)	C7—H7	0.9300
O1—Cu1—O1^ii	180.0 (1)	C2—C3—C4	119.3 (3)
O1—Cu1—O1W	94.6 (1)	C5—C4—C3	120.0 (3)
O1—Cu1—O1W^ii	85.4 (1)	C5—C4—Cl1	119.9 (3)
O1—Cu1—N2	89.3 (1)	C3—C4—Cl1	120.2 (2)
O1—Cu1—N2^ii	90.7 (1)	C4—C5—N1	119.5 (3)
O1W—Cu1—O1W^ii	180.0 (2)	N2—C6—C7^i	121.1 (2)
O1W—Cu1—N2	89.1 (1)	N2—C7—C6^i	121.1 (2)
O1W—Cu1—N2^ii	90.9 (1)	Cu1—O1W—H1W1	126 (2)
O5—Cl2—O4	108.3 (2)	Cu1—O1W—H1W2	112 (3)
O5—Cl2—O3	111.6 (2)	H1W1—O1W—H1W2	104 (4)
O4—Cl2—O3	108.7 (3)	C1—N1—H1N1	119 (3)
O5—Cl2—O2	109.5 (2)	C5—N1—H1N1	117 (3)
O4—Cl2—O2	111.2 (3)	C3—C2—H2	119.6
O3—Cl2—O2	107.5 (2)	C1—C2—H2	119.6
C1—O1—Cu1	135.5 (2)	C2—C3—H3	120.3
C1—N1—C5	123.9 (3)	C4—C3—H3	120.3
C6—N2—C7	117.8 (2)	C4—C5—H5	120.2
C6—N2—Cu1	121.8 (2)	N1—C5—H5	120.2
C7—N2—Cu1	120.4 (2)	N2—C6—H6	119.5
O1—C1—N1	121.0 (2)	C7^i—C6—H6	119.5
O1—C1—C2	122.6 (3)	N2—C7—H7	119.4
N1—C1—C2	116.3 (3)	C6^i—C7—H7	119.4
C3—C2—C1	120.8 (3)
N2^ii—Cu1—O1—C1	82.8 (2)	C5—N1—C1—O1	178.3 (3)
N2—Cu1—O1—C1	−97.2 (2)	C5—N1—C1—C2	−2.9 (4)
O1W^ii—Cu1—O1—C1	171.8 (2)	O1—C1—C2—C3	−178.7 (3)
O1W—Cu1—O1—C1	−8.2 (2)	N1—C1—C2—C3	2.5 (4)
O1^ii—Cu1—N2—C6	146.9 (2)	C1—C2—C3—C4	−0.1 (4)
O1—Cu1—N2—C6	−33.1 (2)	C2—C3—C4—C5	−2.2 (5)
O1W^ii—Cu1—N2—C6	52.3 (2)	C2—C3—C4—Cl1	178.7 (2)
O1W—Cu1—N2—C6	−127.7 (2)	C3—C4—C5—N1	1.9 (5)
O1^ii—Cu1—N2—C7	−35.7 (2)	Cl1—C4—C5—N1	−178.9 (3)
O1—Cu1—N2—C7	144.3 (2)	C1—N1—C5—C4	0.7 (5)
O1W^ii—Cu1—N2—C7	−130.3 (2)	C7—N2—C6—C7^i	−0.2 (4)
O1W—Cu1—N2—C7	49.7 (2)	Cu1—N2—C6—C7^i	177.3 (2)
Cu1—O1—C1—N1	−10.2 (4)	C6—N2—C7—C6^i	0.2 (4)
Cu1—O1—C1—C2	171.1 (2)	Cu1—N2—C7—C6^i	−177.4 (2)

Symmetry codes: (i) −x+1/2, −y+3/2, −z; (ii) −x+1/2, −y+1/2, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O2	0.85 (3)	1.97 (3)	2.816 (4)	172 (3)
O1W—H1W2···O2^iii	0.84 (3)	2.06 (3)	2.895 (4)	172 (4)
N1—H1N1···O1W	0.85 (1)	2.10 (3)	2.826 (3)	144 (4)
C7—H7···O1^ii	0.93	2.57	3.017 (3)	110

Symmetry codes: (ii) −x+1/2, −y+1/2, −z; (iii) −x+1/2, y−1/2, −z+1/2.