Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270102003852/ta1367sup1.cif
Contains datablocks I, cu

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270102003852/ta1367Isup2.hkl
Contains datablock I

CCDC reference: 184484

Computing details top

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] top
Crystal data top
[Cu(C5H4ClNO)2(C4H4N2)(H2O)2](ClO4)2F(000) = 1284
Mr = 637.65Dx = 1.820 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 22.247 (8) ÅCell parameters from 25 reflections
b = 6.888 (2) Åθ = 7–15°
c = 15.211 (4) ŵ = 1.47 mm1
β = 93.07 (1)°T = 298 K
V = 2328 (1) Å3Block, blue
Z = 40.46 × 0.42 × 0.36 mm
Data collection top
Siemens R3m four-circle
diffractometer
2251 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.025
Graphite monochromatorθmax = 29.0°, θmin = 3.1°
ω scansh = 027
Absorption correction: empirical (using intensity measurements) via ψ scan
(North et al., 1968)
k = 09
Tmin = 0.515, Tmax = 0.590l = 2020
3006 measured reflections2 standard reflections every 150 reflections
2941 independent reflections intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0648P)2 + 3.7085P]
where P = (Fo2 + 2Fc2)/3
2941 reflections(Δ/σ)max < 0.001
172 parametersΔρmax = 0.43 e Å3
3 restraintsΔρmin = 0.76 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.25000.25000.00000.0270 (1)
Cl10.06134 (4)0.2108 (2)0.12793 (8)0.0663 (3)
Cl20.13731 (4)0.7126 (1)0.19823 (5)0.0461 (2)
O10.1651 (1)0.2547 (3)0.0431 (1)0.033 (1)
O20.1772 (2)0.5729 (5)0.2414 (2)0.087 (1)
O30.1558 (2)0.9000 (5)0.2278 (3)0.100 (1)
O40.0773 (2)0.6824 (8)0.2202 (2)0.111 (2)
O50.1401 (1)0.6942 (6)0.1062 (2)0.082 (1)
O1W0.2281 (1)0.2607 (3)0.1518 (1)0.041 (1)
N10.1109 (1)0.1914 (4)0.0776 (2)0.040 (1)
N20.2508 (1)0.5480 (3)0.0018 (1)0.029 (1)
C10.1143 (1)0.2426 (4)0.0080 (2)0.030 (1)
C20.0586 (1)0.2775 (4)0.0558 (2)0.039 (1)
C30.0052 (1)0.2667 (4)0.0153 (2)0.041 (1)
C40.0056 (1)0.2203 (4)0.0746 (2)0.042 (1)
C50.0583 (1)0.1805 (5)0.1195 (2)0.045 (1)
C60.2178 (1)0.6496 (4)0.0620 (2)0.032 (1)
C70.2831 (1)0.6474 (4)0.0601 (2)0.031 (1)
H1W10.216 (2)0.358 (3)0.180 (2)0.04 (1)*
H1W20.257 (1)0.218 (6)0.184 (2)0.06 (1)*
H1N10.14391)0.161 (6)0.107 (2)0.06 (1)*
H20.05850.30800.11540.046*
H30.03100.28990.04700.049*
H50.05860.14590.17870.054*
H60.19510.58410.10570.038*
H70.30640.58020.10250.037*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0222 (2)0.0220 (2)0.0365 (2)0.0004 (2)0.0004 (2)0.0009 (2)
Cl10.0359 (5)0.0923 (8)0.0725 (6)0.0012 (4)0.0186 (4)0.0042 (5)
Cl20.0435 (4)0.0580 (5)0.0364 (4)0.0060 (3)0.0022 (3)0.0037 (3)
O10.025 (1)0.036 (1)0.040 (1)0.002 (1)0.000 (1)0.001 (1)
O20.127 (3)0.069 (2)0.061 (2)0.047 (2)0.038 (2)0.012 (1)
O30.126 (3)0.057 (2)0.110 (3)0.001 (2)0.055 (2)0.006 (2)
O40.067 (2)0.198 (4)0.071 (2)0.027 (3)0.022 (2)0.002 (3)
O50.058 (2)0.153 (3)0.036 (1)0.019 (2)0.002 (1)0.009 (2)
O1W0.039 (1)0.047 (1)0.037 (1)0.003 (1)0.003 (1)0.004 (1)
N10.029 (1)0.053 (2)0.038 (1)0.003 (1)0.004 (1)0.006 (1)
N20.029 (1)0.022 (1)0.036 (1)0.001 (1)0.000 (1)0.001 (1)
C10.026 (1)0.026 (1)0.038 (1)0.001 (1)0.000 (1)0.002 (1)
C20.030 (1)0.045 (2)0.040 (2)0.005 (1)0.004 (1)0.001 (1)
C30.029 (1)0.049 (2)0.045 (2)0.005 (1)0.006 (1)0.003 (1)
C40.030 (2)0.046 (2)0.050 (2)0.001 (1)0.007 (1)0.002 (1)
C50.036 (2)0.061 (2)0.039 (2)0.001 (1)0.004 (1)0.009 (2)
C60.034 (1)0.025 (1)0.036 (1)0.001 (1)0.004 (1)0.003 (1)
C70.031 (1)0.027 (1)0.033 (1)0.000 (1)0.004 (1)0.000 (1)
Geometric parameters (Å, º) top
Cu1—O11.967 (2)C1—C21.423 (4)
Cu1—N22.053 (2)C2—C31.370 (4)
Cu1—O1W2.387 (2)C3—C41.403 (5)
Cl1—C41.736 (3)C4—C51.352 (4)
Cl2—O21.444 (3)C6—C7i1.399 (4)
Cl2—O31.420 (3)O1W—H1W10.85 (3)
Cl2—O41.409 (3)O1W—H1W20.84 (3)
Cl2—O51.410 (3)N1—H1N10.85 (1)
O1—C11.279 (3)C2—H20.9300
N1—C11.353 (4)C3—H30.9300
N1—C51.365 (4)C5—H50.9300
N2—C61.339 (3)C6—H60.9300
N2—C71.342 (3)C7—H70.9300
O1—Cu1—O1ii180.0 (1)C2—C3—C4119.3 (3)
O1—Cu1—O1W94.6 (1)C5—C4—C3120.0 (3)
O1—Cu1—O1Wii85.4 (1)C5—C4—Cl1119.9 (3)
O1—Cu1—N289.3 (1)C3—C4—Cl1120.2 (2)
O1—Cu1—N2ii90.7 (1)C4—C5—N1119.5 (3)
O1W—Cu1—O1Wii180.0 (2)N2—C6—C7i121.1 (2)
O1W—Cu1—N289.1 (1)N2—C7—C6i121.1 (2)
O1W—Cu1—N2ii90.9 (1)Cu1—O1W—H1W1126 (2)
O5—Cl2—O4108.3 (2)Cu1—O1W—H1W2112 (3)
O5—Cl2—O3111.6 (2)H1W1—O1W—H1W2104 (4)
O4—Cl2—O3108.7 (3)C1—N1—H1N1119 (3)
O5—Cl2—O2109.5 (2)C5—N1—H1N1117 (3)
O4—Cl2—O2111.2 (3)C3—C2—H2119.6
O3—Cl2—O2107.5 (2)C1—C2—H2119.6
C1—O1—Cu1135.5 (2)C2—C3—H3120.3
C1—N1—C5123.9 (3)C4—C3—H3120.3
C6—N2—C7117.8 (2)C4—C5—H5120.2
C6—N2—Cu1121.8 (2)N1—C5—H5120.2
C7—N2—Cu1120.4 (2)N2—C6—H6119.5
O1—C1—N1121.0 (2)C7i—C6—H6119.5
O1—C1—C2122.6 (3)N2—C7—H7119.4
N1—C1—C2116.3 (3)C6i—C7—H7119.4
C3—C2—C1120.8 (3)
N2ii—Cu1—O1—C182.8 (2)C5—N1—C1—O1178.3 (3)
N2—Cu1—O1—C197.2 (2)C5—N1—C1—C22.9 (4)
O1Wii—Cu1—O1—C1171.8 (2)O1—C1—C2—C3178.7 (3)
O1W—Cu1—O1—C18.2 (2)N1—C1—C2—C32.5 (4)
O1ii—Cu1—N2—C6146.9 (2)C1—C2—C3—C40.1 (4)
O1—Cu1—N2—C633.1 (2)C2—C3—C4—C52.2 (5)
O1Wii—Cu1—N2—C652.3 (2)C2—C3—C4—Cl1178.7 (2)
O1W—Cu1—N2—C6127.7 (2)C3—C4—C5—N11.9 (5)
O1ii—Cu1—N2—C735.7 (2)Cl1—C4—C5—N1178.9 (3)
O1—Cu1—N2—C7144.3 (2)C1—N1—C5—C40.7 (5)
O1Wii—Cu1—N2—C7130.3 (2)C7—N2—C6—C7i0.2 (4)
O1W—Cu1—N2—C749.7 (2)Cu1—N2—C6—C7i177.3 (2)
Cu1—O1—C1—N110.2 (4)C6—N2—C7—C6i0.2 (4)
Cu1—O1—C1—C2171.1 (2)Cu1—N2—C7—C6i177.4 (2)
Symmetry codes: (i) x+1/2, y+3/2, z; (ii) x+1/2, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O20.85 (3)1.97 (3)2.816 (4)172 (3)
O1W—H1W2···O2iii0.84 (3)2.06 (3)2.895 (4)172 (4)
N1—H1N1···O1W0.85 (1)2.10 (3)2.826 (3)144 (4)
C7—H7···O1ii0.932.573.017 (3)110
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x+1/2, y1/2, z+1/2.
 

Subscribe to Acta Crystallographica Section C: Structural Chemistry

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds