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The title compound, [Cu(C9H6NO)2(H2O)2], has a distorted octahedral geometry. The two N,O-bidentate ligand mol­ecules lie in a trans geometry, in which the six-coordinate CuII ion lies on an inversion center.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801008297/na6078sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801008297/na6078Isup2.hkl
Contains datablock I

CCDC reference: 170282

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.033
  • wR factor = 0.111
  • Data-to-parameter ratio = 13.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, Rigaku Corporation, 1999a); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation and Rigaku Corporation, 1999b); program(s) used to solve structure: SAPI91 (Fan, 1991); program(s) used to refine structure: SHELXL97 (Scheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
[Cu(C9H6NO)2(H2O)2]F(000) = 398.0
Mr = 387.88Dx = 1.637 Mg m3
Monoclinic, P21/aMo Kα radiation, λ = 0.7107 Å
a = 11.425 (3) ÅCell parameters from 24 reflections
b = 5.542 (3) Åθ = 14.9–15.0°
c = 12.950 (4) ŵ = 1.42 mm1
β = 106.39 (2)°T = 296 K
V = 786.7 (5) Å3Plate, light blue
Z = 20.50 × 0.40 × 0.30 mm
Data collection top
Rigaku AFC-5R
diffractometer
Rint = 0.011
ω–2θ scansθmax = 27.5°, θmin = 4°
Absorption correction: ψ scan
(North et al., 1968)
h = 014
Tmin = 0.512, Tmax = 0.654k = 70
2094 measured reflectionsl = 1616
1813 independent reflections3 standard reflections every 150 reflections
1516 reflections with I > 2σ(I) intensity decay: 0.1%
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.033(Δ/σ)max < 0.001
wR(F2) = 0.111Δρmax = 0.65 e Å3
S = 0.91Δρmin = 0.64 e Å3
1516 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
115 parametersExtinction coefficient: 0.0000
H-atom parameters not refined
Special details top

Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.00000.00000.00000.0258 (2)
O10.0790 (1)0.2427 (2)0.0686 (1)0.0295 (3)
O20.1634 (1)0.2844 (3)0.0027 (2)0.0462 (4)
N10.0795 (1)0.1042 (3)0.1526 (1)0.0272 (3)
C10.1564 (2)0.2821 (4)0.1911 (2)0.0336 (4)
C20.2040 (2)0.3229 (4)0.3026 (2)0.0411 (5)
C30.1695 (2)0.1795 (4)0.3732 (2)0.0398 (5)
C40.0415 (2)0.1698 (5)0.4012 (2)0.0405 (5)
C50.0422 (2)0.3417 (5)0.3551 (2)0.0430 (5)
C60.0851 (2)0.3710 (4)0.2429 (2)0.0378 (5)
C70.0439 (2)0.2251 (4)0.1743 (2)0.0279 (4)
C80.0428 (2)0.0403 (4)0.2221 (2)0.0265 (4)
C90.0851 (2)0.0120 (3)0.3353 (2)0.0323 (5)
H10.18040.38560.14220.0403*
H20.26010.45080.32810.0493*
H30.20170.20650.44840.0478*
H40.07030.15660.47740.0486*
H50.07270.44490.40010.0516*
H60.14330.49330.21390.0453*
H70.24420.28620.02540.0506*
H80.13910.41040.02440.0564*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0264 (2)0.0266 (2)0.0232 (2)0.0075 (1)0.0049 (2)0.0016 (1)
O10.0304 (7)0.0288 (7)0.0276 (7)0.0094 (6)0.0053 (5)0.0012 (6)
O20.0295 (8)0.0287 (8)0.076 (1)0.0010 (6)0.0078 (7)0.0094 (8)
N10.0231 (7)0.0288 (9)0.0276 (8)0.0007 (6)0.0038 (6)0.0025 (7)
C10.0322 (10)0.031 (1)0.036 (1)0.0047 (8)0.0067 (8)0.0032 (8)
C20.036 (1)0.041 (1)0.041 (1)0.0069 (9)0.0014 (9)0.0126 (10)
C30.037 (1)0.045 (1)0.032 (1)0.0002 (9)0.0010 (8)0.0097 (9)
C40.045 (1)0.049 (1)0.0273 (10)0.008 (1)0.0092 (9)0.0027 (9)
C50.044 (1)0.051 (1)0.037 (1)0.001 (1)0.0151 (10)0.012 (1)
C60.036 (1)0.041 (1)0.036 (1)0.0061 (9)0.0098 (9)0.0038 (9)
C70.0243 (9)0.0274 (9)0.0311 (9)0.0014 (7)0.0063 (7)0.0002 (8)
C80.0245 (9)0.0273 (9)0.0269 (10)0.0029 (7)0.0057 (8)0.0013 (7)
C90.030 (1)0.037 (1)0.027 (1)0.0070 (7)0.0048 (9)0.0027 (7)
Geometric parameters (Å, º) top
Cu1—O11.966 (2)C3—C91.425 (3)
Cu1—O22.451 (2)C3—H30.950
Cu1—N12.013 (2)C4—C51.363 (3)
O1—C71.318 (2)C4—C91.408 (4)
O2—H70.892C4—H40.950
O2—H80.775C5—C61.405 (3)
N1—C11.321 (3)C5—H50.950
N1—C81.357 (3)C6—C71.378 (3)
C1—C21.411 (3)C6—H60.950
C1—H10.950C7—C81.437 (3)
C2—C31.351 (4)C8—C91.417 (3)
C2—H20.950
O1···O2i2.829 (2)O1···O2ii2.839 (2)
O1—Cu1—O290.88 (6)C2—C3—H3119.9
O1—Cu1—O2iii89.12 (6)C9—C3—H3119.9
O1—Cu1—N183.70 (6)C5—C4—C9119.5 (2)
O1—Cu1—N1iii96.30 (6)C5—C4—H4120.2
O2—Cu1—N193.67 (6)C9—C4—H4120.2
O2—Cu1—N1iii86.33 (6)C4—C5—C6122.1 (2)
Cu1—O1—C7112.0 (1)C4—C5—H5119.0
Cu1—O2—H7134.9C6—C5—H5118.9
Cu1—O2—H8112.8C5—C6—C7121.0 (2)
H7—O2—H8111.2C5—C6—H6119.5
Cu1—N1—C1130.7 (2)C7—C6—H6119.5
Cu1—N1—C8110.1 (1)O1—C7—C6124.5 (2)
C1—N1—C8119.2 (2)O1—C7—C8118.1 (2)
N1—C1—C2121.9 (2)C6—C7—C8117.4 (2)
N1—C1—H1119.0N1—C8—C7116.1 (2)
C2—C1—H1119.0N1—C8—C9122.8 (2)
C1—C2—C3119.8 (2)C7—C8—C9121.1 (2)
C1—C2—H2120.1C3—C9—C4125.1 (2)
C3—C2—H2120.1C3—C9—C8116.0 (2)
C2—C3—C9120.2 (2)C4—C9—C8118.9 (2)
O1—Cu1—N1—C1178.4 (2)N1—C8—C9—C30.1 (3)
O1—Cu1—N1—C81.2 (1)N1—C8—C9—C4179.7 (2)
O1—Cu1—N1iii—C1iii1.6 (2)C1—N1—C8—C7178.1 (2)
O1—Cu1—N1iii—C8iii178.8 (1)C1—N1—C8—C91.2 (3)
O1—C7—C6—C5179.5 (2)C1—C2—C3—C90.2 (4)
O1—C7—C8—N11.1 (3)C2—C1—N1—C81.6 (3)
O1—C7—C8—C9179.6 (2)C2—C3—C9—C4179.1 (2)
O2—Cu1—O1—C792.9 (1)C2—C3—C9—C80.6 (3)
O2—Cu1—O1iii—C7iii87.1 (1)C3—C9—C4—C5178.0 (2)
O2—Cu1—N1—C191.2 (2)C3—C9—C8—C7179.2 (2)
O2—Cu1—N1—C889.3 (1)C4—C5—C6—C70.1 (4)
O2—Cu1—N1iii—C1iii88.8 (2)C4—C9—C8—C70.5 (3)
O2—Cu1—N1iii—C8iii90.7 (1)C5—C4—C9—C81.6 (4)
N1—Cu1—O1—C70.7 (1)C5—C6—C7—C81.0 (3)
N1—Cu1—O1iii—C7iii179.3 (1)C6—C5—C4—C91.5 (4)
N1—C1—C2—C30.9 (4)C6—C7—C8—C90.8 (3)
N1—C8—C7—C6178.5 (2)
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x, y+1, z; (iii) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H7···O1iv0.891.942.829 (2)171
O2—H8···O1ii0.772.072.839 (2)175
Symmetry codes: (ii) x, y+1, z; (iv) x1/2, y+1/2, z.
 

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