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The title compound, [CuCl2(C10H9NO)2], has crystallographically imposed twofold symmetry. The Cu atom is surrounded by two Cl atoms and two O atoms in a distorted square-planar configuration.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804012942/su6105sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804012942/su6105Isup2.hkl
Contains datablock I

CCDC reference: 245108

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.043
  • wR factor = 0.062
  • Data-to-parameter ratio = 14.8

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of Tmax/Tmin expected RT(exp) is > 1.20 Absorption corrections should be applied. Tmin and Tmax expected: 0.763 0.918 RT(exp) = 1.203
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.19 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.06 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu - O1 .. 6.68 su PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... Cu PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label .......... CL1 CL1 CU O1 N1
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: DIRDIF96 (Beurkens et al., 1996); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Dichlorobis(2-methylquinoline N-oxide-κO)copper(II) top
Crystal data top
[CuCl2(C20H18N2O2)]Dx = 1.555 Mg m3
Mr = 452.80Melting point: 493(1) K
Orthorhombic, PccnCu Kα radiation, λ = 1.5418 Å
Hall symbol: -P 2ab 2acCell parameters from 25 reflections
a = 7.332 (3) Åθ = 22–25°
b = 15.185 (5) ŵ = 4.29 mm1
c = 17.370 (6) ÅT = 293 K
V = 1933.8 (12) Å3Plate, brown
Z = 40.08 × 0.06 × 0.02 mm
F(000) = 924
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.000
Radiation source: Fine–focus sealed tubeθmax = 74.9°, θmin = 5.1°
Graphite monochromatorh = 80
Non–profiled ω/2θ scansk = 019
1952 measured reflectionsl = 021
1952 independent reflections1 standard reflections every 60 min
1046 reflections with I > 2σ(I) intensity decay: 3%
Refinement top
Refinement on F2Primary atom site location: Heavy
Least-squares matrix: FullSecondary atom site location: Difmap
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: Geom
wR(F2) = 0.062Only H-atom displacement parameters refined
S = 0.88 w = 1/[σ2(Fo2) + (0.007P)2]
where P = (Fo2 + 2Fc2)/3
1952 reflections(Δ/σ)max = 0.001
132 parametersΔρmax = 0.22 e Å3
0 restraintsΔρmin = 0.24 e Å3
Special details top

Experimental. The IR spectra were recorded in KBr using Specord M–80 spectrometer.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu0.75000.25000.09036 (4)0.0399 (2)
Cl0.79478 (15)0.39336 (6)0.07365 (7)0.0644 (4)
O10.4842 (3)0.2602 (2)0.10338 (14)0.0507 (7)
N10.4279 (4)0.3266 (2)0.1490 (2)0.0459 (9)
C20.3518 (6)0.3965 (3)0.1170 (3)0.0576 (13)
C30.3007 (6)0.4663 (3)0.1664 (3)0.0668 (15)
H30.24410.51560.14550.086 (15)*
C40.3312 (6)0.4633 (3)0.2422 (3)0.0695 (16)
H40.30610.51230.27250.068 (14)*
C50.4284 (7)0.3761 (4)0.3564 (3)0.0723 (16)
H50.40480.42290.38950.089 (18)*
C60.4885 (6)0.2988 (4)0.3848 (3)0.0769 (18)
H60.50510.29270.43760.10 (2)*
C70.5264 (6)0.2278 (3)0.3365 (3)0.0684 (16)
H70.56310.17440.35760.046 (13)*
C80.5098 (5)0.2362 (3)0.2575 (3)0.0508 (12)
H80.53870.18960.22500.036 (12)*
C90.4489 (5)0.3156 (3)0.2279 (3)0.0444 (11)
C100.4011 (6)0.3860 (3)0.2763 (3)0.0574 (13)
C110.3215 (8)0.3969 (4)0.0331 (3)0.0725 (16)
H11A0.43680.40070.00710.089 (19)*
H11B0.24760.44670.01950.083 (16)*
H11C0.26050.34360.01810.11 (2)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu0.0434 (5)0.0431 (4)0.0333 (4)0.0054 (5)0.0000.000
Cl0.0605 (8)0.0470 (5)0.0857 (9)0.0026 (5)0.0022 (7)0.0081 (6)
O10.0540 (17)0.0482 (16)0.0500 (17)0.0032 (15)0.0025 (15)0.0112 (18)
N10.036 (2)0.0463 (18)0.055 (3)0.0009 (16)0.001 (2)0.007 (2)
C20.040 (3)0.064 (3)0.069 (3)0.011 (2)0.006 (3)0.000 (3)
C30.045 (3)0.056 (3)0.099 (4)0.010 (2)0.004 (3)0.001 (3)
C40.055 (3)0.064 (3)0.090 (4)0.000 (3)0.003 (3)0.023 (4)
C50.065 (4)0.096 (4)0.056 (4)0.020 (3)0.017 (3)0.021 (4)
C60.057 (4)0.120 (5)0.053 (4)0.014 (4)0.010 (3)0.010 (3)
C70.052 (3)0.086 (5)0.068 (3)0.008 (3)0.001 (3)0.013 (3)
C80.040 (3)0.058 (3)0.054 (3)0.003 (2)0.004 (2)0.005 (3)
C90.030 (2)0.059 (3)0.044 (3)0.001 (2)0.008 (2)0.006 (2)
C100.042 (3)0.066 (3)0.064 (3)0.013 (3)0.014 (3)0.015 (3)
C110.072 (4)0.077 (4)0.069 (4)0.007 (3)0.014 (3)0.017 (3)
Geometric parameters (Å, º) top
Cu—O1i1.968 (3)C5—C61.348 (6)
Cu—O11.968 (3)C5—C101.414 (6)
Cu—Cli2.2206 (11)C5—H50.9300
Cu—Cl2.2206 (11)C6—C71.394 (6)
O1—N11.348 (4)C6—H60.9299
N1—C21.322 (5)C7—C81.384 (6)
N1—C91.389 (5)C7—H70.9300
C2—C31.414 (5)C8—C91.385 (5)
C2—C111.473 (5)C8—H80.9300
C3—C41.336 (6)C9—C101.404 (5)
C3—H30.9300C11—H11A0.9600
C4—C101.412 (6)C11—H11B0.9600
C4—H40.9300C11—H11C0.9600
O1i—Cu—O1166.80 (16)C5—C6—C7121.3 (6)
O1i—Cu—Cli94.83 (10)C5—C6—H6119.3
O1—Cu—Cli86.89 (10)C7—C6—H6119.4
O1i—Cu—Cl86.89 (10)C8—C7—C6120.5 (5)
O1—Cu—Cl94.83 (10)C8—C7—H7119.8
Cli—Cu—Cl164.97 (7)C6—C7—H7119.7
N1—O1—Cu115.5 (2)C7—C8—C9118.5 (5)
C2—N1—O1118.8 (4)C7—C8—H8120.9
C2—N1—C9124.0 (4)C9—C8—H8120.6
O1—N1—C9117.1 (3)C8—C9—N1120.5 (4)
N1—C2—C3117.2 (5)C8—C9—C10121.4 (4)
N1—C2—C11118.9 (5)N1—C9—C10118.1 (4)
C3—C2—C11123.9 (5)C9—C10—C4118.2 (5)
C4—C3—C2121.9 (5)C9—C10—C5118.3 (5)
C4—C3—H3119.1C4—C10—C5123.6 (5)
C2—C3—H3119.1C2—C11—H11A109.4
C3—C4—C10120.2 (5)C2—C11—H11B109.4
C3—C4—H4119.9H11A—C11—H11B109.5
C10—C4—H4119.9C2—C11—H11C109.6
C6—C5—C10119.9 (6)H11A—C11—H11C109.5
C6—C5—H5120.0H11B—C11—H11C109.5
C10—C5—H5120.1
Cl1—Cu—O1—N144.0 (3)Cu—O1—N1—C2106.6 (4)
Symmetry code: (i) x+3/2, y+1/2, z.
 

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