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In the title compound, [CuCl2(C5H4ClN)2(H2O)], the CuII atom is coordinated by one water mol­ecule, two Cl ions and two 2-chloro­pyridine mol­ecules. The structure is built up via O—H...Cl hydrogen bonds and stablized by π–π stacking and Cl...Cl inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805036019/is6138sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805036019/is6138Isup2.hkl
Contains datablock I

CCDC reference: 293921

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.029
  • wR factor = 0.058
  • Data-to-parameter ratio = 16.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for Cl1 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N -CU -N -C5 -21.50 1.40 7.575 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 N -CU -N -C1 156.60 1.10 7.575 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Aquadichlorobis(2-chloropyridine-κN)copper(II) top
Crystal data top
[CuCl2(C5H4ClN)2(H2O)]F(000) = 756
Mr = 379.55Dx = 1.823 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 31 reflections
a = 14.005 (3) Åθ = 3.7–13.2°
b = 15.339 (3) ŵ = 2.34 mm1
c = 6.437 (1) ÅT = 296 K
V = 1382.8 (5) Å3Prism, blue
Z = 40.44 × 0.44 × 0.26 mm
Data collection top
Siemens P4
diffractometer
1117 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.018
Graphite monochromatorθmax = 27.0°, θmin = 2.7°
ω scansh = 017
Absorption correction: ψ scan
(North et al., 1968)
k = 119
Tmin = 0.372, Tmax = 0.544l = 08
1993 measured reflections3 standard reflections every 97 reflections
1566 independent reflections intensity decay: 4.4%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.029H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.058 w = 1/[σ2(Fo2) + (0.0222P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.97(Δ/σ)max = 0.001
1566 reflectionsΔρmax = 0.30 e Å3
95 parametersΔρmin = 0.35 e Å3
2 restraintsExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0121 (5)
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.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu0.63901 (3)0.75000.49796 (7)0.02567 (14)
Cl10.55406 (6)0.63463 (5)0.86958 (11)0.0486 (2)
Cl20.77411 (7)0.75000.69418 (16)0.0389 (3)
Cl30.50213 (7)0.75000.30850 (15)0.0341 (2)
O0.7505 (2)0.75000.1964 (5)0.0410 (7)
N0.63395 (13)0.61769 (12)0.5080 (3)0.0268 (4)
C10.66626 (19)0.57128 (17)0.3464 (4)0.0356 (7)
H10.69190.60090.23340.043*
C20.66310 (19)0.48141 (16)0.3403 (5)0.0389 (7)
H20.68650.45120.22580.047*
C30.62507 (17)0.43747 (16)0.5054 (5)0.0399 (7)
H30.62180.37690.50380.048*
C40.59173 (19)0.48331 (16)0.6734 (5)0.0372 (7)
H40.56620.45480.78820.045*
C50.59727 (18)0.57365 (16)0.6669 (4)0.0292 (6)
H0A0.755 (3)0.75000.0694 (18)0.059 (16)*
H0B0.8069 (13)0.75000.232 (8)0.063 (17)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0300 (2)0.0192 (2)0.0278 (2)0.0000.0008 (2)0.000
Cl10.0651 (5)0.0441 (4)0.0365 (4)0.0086 (4)0.0144 (4)0.0027 (3)
Cl20.0384 (6)0.0356 (5)0.0429 (6)0.0000.0108 (5)0.000
Cl30.0320 (5)0.0300 (5)0.0404 (6)0.0000.0035 (5)0.000
O0.0407 (19)0.0414 (16)0.0409 (19)0.0000.0066 (17)0.000
N0.0270 (10)0.0212 (9)0.0321 (11)0.0014 (9)0.0001 (11)0.0004 (10)
C10.0360 (16)0.0295 (13)0.0414 (16)0.0040 (12)0.0046 (14)0.0003 (13)
C20.0342 (16)0.0280 (13)0.0544 (19)0.0018 (12)0.0068 (16)0.0104 (14)
C30.0316 (16)0.0208 (11)0.067 (2)0.0003 (11)0.0086 (17)0.0043 (16)
C40.0342 (16)0.0306 (14)0.0470 (18)0.0058 (13)0.0051 (15)0.0147 (14)
C50.0274 (14)0.0299 (13)0.0302 (14)0.0005 (12)0.0035 (13)0.0040 (12)
Geometric parameters (Å, º) top
Cu—Ni2.0318 (18)N—C11.339 (3)
Cu—N2.0318 (18)C1—C21.380 (3)
Cu—Cl32.2720 (11)C1—H10.9300
Cu—Cl22.2749 (11)C2—C31.366 (4)
Cu—O2.491 (3)C2—H20.9300
Cl1—C51.715 (3)C3—C41.372 (4)
O—H0A0.820 (10)C3—H30.9300
O—H0B0.822 (10)C4—C51.389 (3)
N—C51.329 (3)C4—H40.9300
Ni—Cu—N174.58 (12)N—C1—C2122.8 (3)
Ni—Cu—Cl389.29 (6)N—C1—H1118.6
N—Cu—Cl389.29 (6)C2—C1—H1118.6
Ni—Cu—Cl290.65 (6)C3—C2—C1118.9 (3)
N—Cu—Cl290.65 (6)C3—C2—H2120.6
Cl3—Cu—Cl2178.74 (4)C1—C2—H2120.6
Ni—Cu—O92.68 (6)C2—C3—C4119.5 (2)
N—Cu—O92.68 (6)C2—C3—H3120.2
Cl3—Cu—O96.35 (9)C4—C3—H3120.2
Cl2—Cu—O84.92 (9)C3—C4—C5117.9 (3)
Cu—O—H0A146 (3)C3—C4—H4121.0
Cu—O—H0B113 (4)C5—C4—H4121.0
H0A—O—H0B101 (5)N—C5—C4123.5 (2)
C5—N—C1117.3 (2)N—C5—Cl1116.39 (19)
C5—N—Cu123.07 (17)C4—C5—Cl1120.1 (2)
C1—N—Cu119.63 (17)
Ni—Cu—N—C521.5 (14)N—C1—C2—C30.3 (4)
Cl3—Cu—N—C596.42 (19)C1—C2—C3—C40.5 (4)
Cl2—Cu—N—C582.32 (19)C2—C3—C4—C50.7 (4)
O—Cu—N—C5167.3 (2)C1—N—C5—C40.5 (4)
Ni—Cu—N—C1156.6 (11)Cu—N—C5—C4178.7 (2)
Cl3—Cu—N—C181.68 (19)C1—N—C5—Cl1178.66 (19)
Cl2—Cu—N—C199.58 (19)Cu—N—C5—Cl10.5 (3)
O—Cu—N—C114.6 (2)C3—C4—C5—N0.7 (4)
C5—N—C1—C20.3 (4)C3—C4—C5—Cl1178.39 (19)
Cu—N—C1—C2178.5 (2)
Symmetry code: (i) x, y+3/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O—H0A···Cl2ii0.82 (1)2.43 (1)3.250 (3)178 (5)
O—H0B···Cl3iii0.82 (1)2.75 (2)3.524 (3)158 (5)
Symmetry codes: (ii) x, y, z1; (iii) x+1/2, y, z+1/2.
 

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