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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
CCDC reference: 170282
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (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
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.
Crystal data top
[Cu(C9H6NO)2(H2O)2] | F(000) = 398.0 |
Mr = 387.88 | Dx = 1.637 Mg m−3 |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.7107 Å |
a = 11.425 (3) Å | Cell parameters from 24 reflections |
b = 5.542 (3) Å | θ = 14.9–15.0° |
c = 12.950 (4) Å | µ = 1.42 mm−1 |
β = 106.39 (2)° | T = 296 K |
V = 786.7 (5) Å3 | Plate, light blue |
Z = 2 | 0.50 × 0.40 × 0.30 mm |
Data collection top
Rigaku AFC-5R diffractometer | Rint = 0.011 |
ω–2θ scans | θmax = 27.5°, θmin = 4° |
Absorption correction: ψ scan (North et al., 1968) | h = 0→14 |
Tmin = 0.512, Tmax = 0.654 | k = −7→0 |
2094 measured reflections | l = −16→16 |
1813 independent reflections | 3 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) = 0.111 | Δρmax = 0.65 e Å−3 |
S = 0.91 | Δρmin = −0.64 e Å−3 |
1516 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
115 parameters | Extinction 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 | x | y | z | Uiso*/Ueq | |
Cu1 | 0.0000 | 0.0000 | 0.0000 | 0.0258 (2) | |
O1 | 0.0790 (1) | 0.2427 (2) | −0.0686 (1) | 0.0295 (3) | |
O2 | −0.1634 (1) | 0.2844 (3) | 0.0027 (2) | 0.0462 (4) | |
N1 | −0.0795 (1) | −0.1042 (3) | −0.1526 (1) | 0.0272 (3) | |
C1 | −0.1564 (2) | −0.2821 (4) | −0.1911 (2) | 0.0336 (4) | |
C2 | −0.2040 (2) | −0.3229 (4) | −0.3026 (2) | 0.0411 (5) | |
C3 | −0.1695 (2) | −0.1795 (4) | −0.3732 (2) | 0.0398 (5) | |
C4 | −0.0415 (2) | 0.1698 (5) | −0.4012 (2) | 0.0405 (5) | |
C5 | 0.0422 (2) | 0.3417 (5) | −0.3551 (2) | 0.0430 (5) | |
C6 | 0.0851 (2) | 0.3710 (4) | −0.2429 (2) | 0.0378 (5) | |
C7 | 0.0439 (2) | 0.2251 (4) | −0.1743 (2) | 0.0279 (4) | |
C8 | −0.0428 (2) | 0.0403 (4) | −0.2221 (2) | 0.0265 (4) | |
C9 | −0.0851 (2) | 0.0120 (3) | −0.3353 (2) | 0.0323 (5) | |
H1 | −0.1804 | −0.3856 | −0.1422 | 0.0403* | |
H2 | −0.2601 | −0.4508 | −0.3281 | 0.0493* | |
H3 | −0.2017 | −0.2065 | −0.4484 | 0.0478* | |
H4 | −0.0703 | 0.1566 | −0.4774 | 0.0486* | |
H5 | 0.0727 | 0.4449 | −0.4001 | 0.0516* | |
H6 | 0.1433 | 0.4933 | −0.2139 | 0.0453* | |
H7 | −0.2442 | 0.2862 | −0.0254 | 0.0506* | |
H8 | −0.1391 | 0.4104 | 0.0244 | 0.0564* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0264 (2) | 0.0266 (2) | 0.0232 (2) | −0.0075 (1) | 0.0049 (2) | −0.0016 (1) |
O1 | 0.0304 (7) | 0.0288 (7) | 0.0276 (7) | −0.0094 (6) | 0.0053 (5) | −0.0012 (6) |
O2 | 0.0295 (8) | 0.0287 (8) | 0.076 (1) | 0.0010 (6) | 0.0078 (7) | −0.0094 (8) |
N1 | 0.0231 (7) | 0.0288 (9) | 0.0276 (8) | −0.0007 (6) | 0.0038 (6) | −0.0025 (7) |
C1 | 0.0322 (10) | 0.031 (1) | 0.036 (1) | −0.0047 (8) | 0.0067 (8) | −0.0032 (8) |
C2 | 0.036 (1) | 0.041 (1) | 0.041 (1) | −0.0069 (9) | 0.0014 (9) | −0.0126 (10) |
C3 | 0.037 (1) | 0.045 (1) | 0.032 (1) | −0.0002 (9) | 0.0010 (8) | −0.0097 (9) |
C4 | 0.045 (1) | 0.049 (1) | 0.0273 (10) | 0.008 (1) | 0.0092 (9) | 0.0027 (9) |
C5 | 0.044 (1) | 0.051 (1) | 0.037 (1) | 0.001 (1) | 0.0151 (10) | 0.012 (1) |
C6 | 0.036 (1) | 0.041 (1) | 0.036 (1) | −0.0061 (9) | 0.0098 (9) | 0.0038 (9) |
C7 | 0.0243 (9) | 0.0274 (9) | 0.0311 (9) | 0.0014 (7) | 0.0063 (7) | 0.0002 (8) |
C8 | 0.0245 (9) | 0.0273 (9) | 0.0269 (10) | 0.0029 (7) | 0.0057 (8) | −0.0013 (7) |
C9 | 0.030 (1) | 0.037 (1) | 0.027 (1) | 0.0070 (7) | 0.0048 (9) | −0.0027 (7) |
Geometric parameters (Å, º) top
Cu1—O1 | 1.966 (2) | C3—C9 | 1.425 (3) |
Cu1—O2 | 2.451 (2) | C3—H3 | 0.950 |
Cu1—N1 | 2.013 (2) | C4—C5 | 1.363 (3) |
O1—C7 | 1.318 (2) | C4—C9 | 1.408 (4) |
O2—H7 | 0.892 | C4—H4 | 0.950 |
O2—H8 | 0.775 | C5—C6 | 1.405 (3) |
N1—C1 | 1.321 (3) | C5—H5 | 0.950 |
N1—C8 | 1.357 (3) | C6—C7 | 1.378 (3) |
C1—C2 | 1.411 (3) | C6—H6 | 0.950 |
C1—H1 | 0.950 | C7—C8 | 1.437 (3) |
C2—C3 | 1.351 (4) | C8—C9 | 1.417 (3) |
C2—H2 | 0.950 | | |
| | | |
O1···O2i | 2.829 (2) | O1···O2ii | 2.839 (2) |
| | | |
O1—Cu1—O2 | 90.88 (6) | C2—C3—H3 | 119.9 |
O1—Cu1—O2iii | 89.12 (6) | C9—C3—H3 | 119.9 |
O1—Cu1—N1 | 83.70 (6) | C5—C4—C9 | 119.5 (2) |
O1—Cu1—N1iii | 96.30 (6) | C5—C4—H4 | 120.2 |
O2—Cu1—N1 | 93.67 (6) | C9—C4—H4 | 120.2 |
O2—Cu1—N1iii | 86.33 (6) | C4—C5—C6 | 122.1 (2) |
Cu1—O1—C7 | 112.0 (1) | C4—C5—H5 | 119.0 |
Cu1—O2—H7 | 134.9 | C6—C5—H5 | 118.9 |
Cu1—O2—H8 | 112.8 | C5—C6—C7 | 121.0 (2) |
H7—O2—H8 | 111.2 | C5—C6—H6 | 119.5 |
Cu1—N1—C1 | 130.7 (2) | C7—C6—H6 | 119.5 |
Cu1—N1—C8 | 110.1 (1) | O1—C7—C6 | 124.5 (2) |
C1—N1—C8 | 119.2 (2) | O1—C7—C8 | 118.1 (2) |
N1—C1—C2 | 121.9 (2) | C6—C7—C8 | 117.4 (2) |
N1—C1—H1 | 119.0 | N1—C8—C7 | 116.1 (2) |
C2—C1—H1 | 119.0 | N1—C8—C9 | 122.8 (2) |
C1—C2—C3 | 119.8 (2) | C7—C8—C9 | 121.1 (2) |
C1—C2—H2 | 120.1 | C3—C9—C4 | 125.1 (2) |
C3—C2—H2 | 120.1 | C3—C9—C8 | 116.0 (2) |
C2—C3—C9 | 120.2 (2) | C4—C9—C8 | 118.9 (2) |
| | | |
O1—Cu1—N1—C1 | 178.4 (2) | N1—C8—C9—C3 | −0.1 (3) |
O1—Cu1—N1—C8 | −1.2 (1) | N1—C8—C9—C4 | −179.7 (2) |
O1—Cu1—N1iii—C1iii | 1.6 (2) | C1—N1—C8—C7 | −178.1 (2) |
O1—Cu1—N1iii—C8iii | −178.8 (1) | C1—N1—C8—C9 | 1.2 (3) |
O1—C7—C6—C5 | −179.5 (2) | C1—C2—C3—C9 | 0.2 (4) |
O1—C7—C8—N1 | −1.1 (3) | C2—C1—N1—C8 | −1.6 (3) |
O1—C7—C8—C9 | 179.6 (2) | C2—C3—C9—C4 | 179.1 (2) |
O2—Cu1—O1—C7 | −92.9 (1) | C2—C3—C9—C8 | −0.6 (3) |
O2—Cu1—O1iii—C7iii | −87.1 (1) | C3—C9—C4—C5 | −178.0 (2) |
O2—Cu1—N1—C1 | −91.2 (2) | C3—C9—C8—C7 | 179.2 (2) |
O2—Cu1—N1—C8 | 89.3 (1) | C4—C5—C6—C7 | 0.1 (4) |
O2—Cu1—N1iii—C1iii | −88.8 (2) | C4—C9—C8—C7 | −0.5 (3) |
O2—Cu1—N1iii—C8iii | 90.7 (1) | C5—C4—C9—C8 | 1.6 (4) |
N1—Cu1—O1—C7 | 0.7 (1) | C5—C6—C7—C8 | 1.0 (3) |
N1—Cu1—O1iii—C7iii | 179.3 (1) | C6—C5—C4—C9 | −1.5 (4) |
N1—C1—C2—C3 | 0.9 (4) | C6—C7—C8—C9 | −0.8 (3) |
N1—C8—C7—C6 | 178.5 (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···A | D—H | H···A | D···A | D—H···A |
O2—H7···O1iv | 0.89 | 1.94 | 2.829 (2) | 171 |
O2—H8···O1ii | 0.77 | 2.07 | 2.839 (2) | 175 |
Symmetry codes: (ii) −x, −y+1, −z; (iv) x−1/2, −y+1/2, z. |
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