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The title compound, [Cu2Cl4(C5H5NO)2]n, is a one-dimensional polymer in which the CuII atoms are alternately bridged by two O atoms [Cu...Cu = 3.2131 (10) Å] and two Cl atoms [Cu...Cu = 3.7061 (11) Å]. The metal centers display a very distorted coordination geometry, with the four stronger bonds defining a CuCl2O2 polyhedron midway between square planar and tetrahedral, which serves as the base of a pyramid, while the loosely bound Cl atom in the bridge occupies the apex. The simultaneous presence of a good hydrogen-bond acceptor and an adequate C—H donor leads to a network of C—H...Cl interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803021470/ob6310sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803021470/ob6310Isup2.hkl
Contains datablock I

CCDC reference: 226638

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.035
  • wR factor = 0.087
  • Data-to-parameter ratio = 18.1

checkCIF/PLATON results

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Computing details top

Data collection: SMART-NT (Bruker, 2001); cell refinement: SMART-NT; data reduction: SAINT-NT (Bruker, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-PC (Sheldrick, 1994); software used to prepare material for publication: SHELXL97.

catena-poly[bis[chloro(µ-pyridine N-oxide-κ2O:O)copper(II)]-di-µ-chloro] top
Crystal data top
[Cu2Cl4(C5H5NO)2]F(000) = 452
Mr = 459.08Dx = 2.022 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 5.7929 (18) ÅCell parameters from 123 reflections
b = 13.509 (4) Åθ = 3.1–24.7°
c = 9.980 (3) ŵ = 3.53 mm1
β = 105.049 (5)°T = 293 K
V = 754.2 (4) Å3Parallelepiped, dark_green
Z = 20.60 × 0.20 × 0.18 mm
Data collection top
Bruker Smart APEX CCD area-detector
diffractometer
1664 independent reflections
Radiation source: fine-focus sealed tube1478 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
φ and ω scansθmax = 27.6°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS in SAINT-NT; Bruker, 2002)
h = 77
Tmin = 0.27, Tmax = 0.53k = 1717
5290 measured reflectionsl = 1212
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.087H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.0478P)2 + 0.1682P]
where P = (Fo2 + 2Fc2)/3
1664 reflections(Δ/σ)max = 0.012
92 parametersΔρmax = 0.60 e Å3
0 restraintsΔρmin = 0.62 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.26717 (5)0.51602 (3)0.59519 (4)0.03047 (15)
Cl10.36018 (13)0.61306 (6)0.77684 (8)0.0411 (2)
Cl20.58762 (12)0.42200 (6)0.63963 (8)0.0357 (2)
O10.0344 (3)0.41617 (13)0.4887 (2)0.0328 (5)
N10.0775 (4)0.32101 (16)0.4612 (2)0.0263 (5)
C10.0270 (5)0.2504 (2)0.5159 (3)0.0365 (7)
H1A0.12880.26610.57100.044*
C20.0169 (7)0.1543 (3)0.4901 (4)0.0518 (9)
H2A0.05690.10350.52620.062*
C30.1709 (7)0.1330 (3)0.4105 (4)0.0520 (9)
H3A0.20540.06760.39400.062*
C40.2729 (6)0.2084 (3)0.3557 (3)0.0438 (8)
H4A0.37710.19470.30120.053*
C50.2217 (5)0.3034 (2)0.3810 (3)0.0351 (7)
H5A0.28730.35550.34230.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0189 (2)0.0273 (2)0.0451 (3)0.00219 (13)0.00808 (15)0.00682 (14)
Cl10.0371 (4)0.0471 (5)0.0416 (4)0.0053 (3)0.0150 (3)0.0120 (3)
Cl20.0243 (4)0.0368 (4)0.0481 (4)0.0088 (3)0.0132 (3)0.0101 (3)
O10.0204 (9)0.0182 (10)0.0589 (13)0.0026 (7)0.0089 (9)0.0099 (9)
N10.0205 (11)0.0196 (11)0.0405 (13)0.0008 (8)0.0107 (10)0.0061 (10)
C10.0401 (17)0.0325 (17)0.0440 (16)0.0010 (13)0.0236 (14)0.0003 (13)
C20.073 (3)0.0260 (18)0.064 (2)0.0018 (16)0.032 (2)0.0038 (15)
C30.067 (2)0.0271 (18)0.063 (2)0.0105 (16)0.0186 (19)0.0093 (15)
C40.0389 (18)0.044 (2)0.0538 (19)0.0058 (14)0.0207 (15)0.0157 (15)
C50.0283 (15)0.0350 (17)0.0478 (17)0.0029 (12)0.0203 (13)0.0049 (13)
Geometric parameters (Å, º) top
Cu1—O1i1.9579 (18)C1—H1A0.9300
Cu1—O12.0055 (19)C2—C31.370 (5)
Cu1—Cl12.1881 (9)C2—H2A0.9300
Cu1—Cl22.1973 (9)C3—C41.360 (5)
Cu1—Cl2ii2.8150 (10)C3—H3A0.9300
O1—N11.351 (3)C4—C51.356 (4)
N1—C51.320 (3)C4—H4A0.9300
N1—C11.321 (4)C5—H5A0.9300
C1—C21.360 (5)
O1i—Cu1—O171.67 (9)N1—C1—C2118.8 (3)
O1i—Cu1—Cl194.28 (6)N1—C1—H1A120.6
O1—Cu1—Cl1145.98 (6)C2—C1—H1A120.6
O1i—Cu1—Cl2165.94 (6)C1—C2—C3119.5 (3)
O1—Cu1—Cl297.74 (6)C1—C2—H2A120.3
Cl1—Cu1—Cl299.54 (3)C3—C2—H2A120.3
O1i—Cu1—Cl2ii86.04 (7)C4—C3—C2119.5 (3)
O1—Cu1—Cl2ii93.68 (7)C4—C3—H3A120.3
Cl1—Cu1—Cl2ii116.68 (4)C2—C3—H3A120.3
Cl2—Cu1—Cl2ii85.44 (3)C5—C4—C3119.7 (3)
N1—O1—Cu1i123.34 (15)C5—C4—H4A120.2
N1—O1—Cu1127.82 (15)C3—C4—H4A120.2
Cu1i—O1—Cu1108.33 (9)N1—C5—C4119.1 (3)
C5—N1—C1123.4 (3)N1—C5—H5A120.4
C5—N1—O1118.3 (2)C4—C5—H5A120.4
C1—N1—O1118.3 (2)
Symmetry codes: (i) x, y+1, z+1; (ii) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C1—H1A···Cl2iii0.932.863.649 (3)143
C2—H2A···Cl1iv0.932.963.624 (4)130
C3—H3A···Cl1v0.932.943.846 (3)164
C4—H4A···Cl2v0.932.763.622 (3)155
C5—H5A···Cl1ii0.932.653.406 (3)139
Symmetry codes: (ii) x+1, y+1, z+1; (iii) x1, y, z; (iv) x, y1/2, z+3/2; (v) x, y+1/2, z1/2.
 

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