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In the title compound, [Cu2(C7H8O3)2(C5H5N)2], each centrosymmetric molecule contains two square-pyramidally coordin­ated Cu atoms connected to two O atoms from each of the two diacetyl­acetonate anions. The Cu atoms and the two diacetyl­acetonate anions are approximately coplanar, and the pyramidal coordination of Cu is completed by pyridine ligands, which coordinate to the two metals on opposite sides of this plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011360/is6064sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011360/is6064Isup2.hkl
Contains datablock I

CCDC reference: 272010

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C)= 0.002 Å
  • R factor = 0.031
  • wR factor = 0.080
  • Data-to-parameter ratio = 33.4

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: APEXII (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: enCIFer (Allen et al., 2004) and WinGX (Farrugia, 1999).

(I) top
Crystal data top
[Cu2(C7H8O3)2(C5H5N)2]Z = 1
Mr = 565.55F(000) = 290
Triclinic, P1Dx = 1.584 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.4152 (3) ÅCell parameters from 4210 reflections
b = 8.7177 (3) Åθ = 2.6–31.2°
c = 9.3451 (3) ŵ = 1.84 mm1
α = 67.769 (2)°T = 100 K
β = 87.591 (2)°Block, light-green
γ = 69.878 (2)°0.10 × 0.08 × 0.05 mm
V = 592.80 (4) Å3
Data collection top
Bruker SMART APEXII CCD-based
diffractometer
4448 independent reflections
Radiation source: fine-focus sealed tube, Siemens K FFMO 2K 903703 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
Detector resolution: 83.33 pixels mm-1θmax = 33.1°, θmin = 2.6°
φ–scans and ω–scansh = 1212
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996).
k = 1313
Tmin = 0.776, Tmax = 0.91l = 1412
11199 measured reflections
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.080H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0425P)2 + 0.063P]
where P = (Fo2 + 2Fc2)/3
5141 reflections(Δ/σ)max = 0.001
154 parametersΔρmax = 0.51 e Å3
0 restraintsΔρmin = 0.50 e Å3
Special details top

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
Cu10.40605 (2)0.64492 (2)0.345428 (19)0.01356 (5)
O10.24431 (13)0.87642 (13)0.30392 (13)0.0185 (2)
O20.53855 (12)0.39395 (13)0.43877 (12)0.01546 (18)
O30.32206 (13)0.62841 (14)0.16715 (12)0.01750 (19)
C10.1049 (2)1.1476 (2)0.3296 (2)0.0260 (3)
H110.12211.21300.22250.039*
H120.11511.20960.39510.039*
H130.00871.13980.33200.039*
C20.23741 (17)0.96355 (18)0.38992 (18)0.0181 (3)
C30.33629 (18)0.90483 (19)0.52899 (18)0.0195 (3)
H30.32800.99050.57110.023*
C40.55238 (17)0.26991 (19)0.38676 (17)0.0156 (2)
C50.45804 (18)0.3141 (2)0.24661 (18)0.0189 (3)
H50.46870.21960.21530.023*
C60.35099 (17)0.4821 (2)0.14963 (17)0.0173 (3)
C70.2546 (2)0.5020 (2)0.00769 (18)0.0235 (3)
H7A0.13220.54470.01700.035*
H7B0.28810.38690.00140.035*
H7C0.28080.58720.08500.035*
N10.63583 (14)0.72275 (16)0.27105 (14)0.0153 (2)
C1A0.79548 (18)0.6078 (2)0.32087 (17)0.0194 (3)
H1A0.81220.48920.38880.023*
C1B0.93675 (18)0.6547 (2)0.27746 (18)0.0222 (3)
H1B1.04800.57020.31620.027*
C1C0.91357 (19)0.8269 (2)0.17654 (19)0.0221 (3)
H1C1.00860.86210.14430.027*
C1D0.74917 (19)0.9469 (2)0.12360 (18)0.0199 (3)
H1D0.72881.06560.05400.024*
C1E0.61539 (17)0.88847 (19)0.17522 (16)0.0164 (2)
H1E0.50270.97110.14040.020*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.01303 (8)0.01207 (8)0.01341 (8)0.00308 (6)0.00069 (5)0.00368 (6)
O10.0156 (4)0.0154 (5)0.0212 (5)0.0026 (4)0.0012 (4)0.0059 (4)
O20.0180 (5)0.0119 (4)0.0151 (5)0.0037 (4)0.0006 (3)0.0049 (4)
O30.0174 (5)0.0180 (5)0.0157 (5)0.0055 (4)0.0009 (4)0.0054 (4)
C10.0219 (7)0.0165 (7)0.0331 (9)0.0000 (6)0.0028 (6)0.0080 (6)
C20.0136 (6)0.0141 (6)0.0243 (7)0.0040 (5)0.0031 (5)0.0059 (5)
C30.0196 (6)0.0150 (6)0.0247 (7)0.0041 (5)0.0012 (5)0.0102 (5)
C40.0133 (6)0.0169 (6)0.0183 (6)0.0059 (5)0.0040 (5)0.0082 (5)
C50.0197 (6)0.0186 (6)0.0211 (7)0.0057 (5)0.0015 (5)0.0115 (6)
C60.0136 (6)0.0246 (7)0.0162 (6)0.0079 (5)0.0032 (5)0.0096 (5)
C70.0236 (7)0.0292 (8)0.0190 (7)0.0091 (6)0.0010 (5)0.0108 (6)
N10.0142 (5)0.0155 (5)0.0154 (5)0.0045 (4)0.0014 (4)0.0060 (4)
C1A0.0157 (6)0.0174 (6)0.0195 (7)0.0038 (5)0.0003 (5)0.0030 (5)
C1B0.0132 (6)0.0253 (7)0.0220 (7)0.0047 (5)0.0001 (5)0.0047 (6)
C1C0.0181 (6)0.0277 (7)0.0222 (7)0.0122 (6)0.0040 (5)0.0081 (6)
C1D0.0200 (6)0.0189 (6)0.0199 (7)0.0088 (5)0.0031 (5)0.0051 (5)
C1E0.0150 (6)0.0168 (6)0.0162 (6)0.0043 (5)0.0010 (5)0.0060 (5)
Geometric parameters (Å, º) top
Cu1—O11.9074 (10)C5—H50.9500
Cu1—O31.9095 (10)C6—C71.506 (2)
Cu1—O21.9365 (10)C7—H7A0.9800
Cu1—O2i1.9628 (10)C7—H7B0.9800
Cu1—N12.2617 (12)C7—H7C0.9800
O1—C21.2860 (18)N1—C1E1.3348 (18)
O2—C41.3136 (16)N1—C1A1.3413 (18)
O3—C61.2864 (18)C1A—C1B1.383 (2)
C1—C21.508 (2)C1A—H1A0.9500
C1—H110.9800C1B—C1C1.387 (2)
C1—H120.9800C1B—H1B0.9500
C1—H130.9800C1C—C1D1.387 (2)
C2—C31.392 (2)C1C—H1C0.9500
C3—C4i1.411 (2)C1D—C1E1.386 (2)
C3—H30.9500C1D—H1D0.9500
C4—C51.410 (2)C1E—H1E0.9500
C5—C61.390 (2)
O1—Cu1—O393.93 (4)O2—C4—C3i119.29 (13)
O1—Cu1—O2164.19 (5)C5—C4—C3i121.18 (13)
O3—Cu1—O293.44 (4)C6—C5—C4126.61 (13)
O1—Cu1—O2i92.32 (4)C6—C5—H5116.7
O3—Cu1—O2i162.28 (4)C4—C5—H5116.7
O2—Cu1—O2i76.77 (5)O3—C6—C5127.03 (13)
O1—Cu1—N197.86 (4)O3—C6—C7114.08 (13)
O3—Cu1—N1104.37 (4)C5—C6—C7118.89 (13)
O2—Cu1—N193.83 (4)C6—C7—H7A109.5
O2i—Cu1—N191.16 (4)C6—C7—H7B109.5
O1—Cu1—Cu1i129.46 (3)H7A—C7—H7B109.5
O3—Cu1—Cu1i130.52 (3)C6—C7—H7C109.5
O2—Cu1—Cu1i38.69 (3)H7A—C7—H7C109.5
O2i—Cu1—Cu1i38.08 (3)H7B—C7—H7C109.5
N1—Cu1—Cu1i93.17 (3)C1E—N1—C1A117.57 (12)
C2—O1—Cu1123.71 (9)C1E—N1—Cu1120.09 (9)
C4—O2—Cu1128.87 (9)C1A—N1—Cu1122.34 (10)
C4—O2—Cu1i125.82 (9)N1—C1A—C1B122.76 (14)
Cu1—O2—Cu1i103.23 (5)N1—C1A—H1A118.6
C6—O3—Cu1124.27 (9)C1B—C1A—H1A118.6
C2—C1—H11109.5C1A—C1B—C1C119.02 (13)
C2—C1—H12109.5C1A—C1B—H1B120.5
H11—C1—H12109.5C1C—C1B—H1B120.5
C2—C1—H13109.5C1D—C1C—C1B118.79 (14)
H11—C1—H13109.5C1D—C1C—H1C120.6
H12—C1—H13109.5C1B—C1C—H1C120.6
O1—C2—C3127.01 (13)C1C—C1D—C1E118.09 (14)
O1—C2—C1114.26 (13)C1C—C1D—H1D121.0
C3—C2—C1118.72 (13)C1E—C1D—H1D121.0
C2—C3—C4i126.15 (13)N1—C1E—C1D123.75 (13)
C2—C3—H3116.9N1—C1E—H1E118.1
C4i—C3—H3116.9C1D—C1E—H1E118.1
O2—C4—C5119.52 (12)
O3—Cu1—O1—C2179.85 (11)Cu1i—O2—C4—C3i22.29 (18)
O2—Cu1—O1—C262.5 (2)O2—C4—C5—C62.2 (2)
O2i—Cu1—O1—C216.74 (12)C3i—C4—C5—C6176.71 (15)
N1—Cu1—O1—C274.74 (12)Cu1—O3—C6—C56.2 (2)
Cu1i—Cu1—O1—C225.97 (13)Cu1—O3—C6—C7173.38 (10)
O1—Cu1—O2—C4116.72 (17)C4—C5—C6—O32.2 (3)
O3—Cu1—O2—C40.96 (12)C4—C5—C6—C7177.35 (14)
O2i—Cu1—O2—C4164.08 (14)O1—Cu1—N1—C1E21.24 (11)
N1—Cu1—O2—C4105.63 (11)O3—Cu1—N1—C1E74.89 (11)
Cu1i—Cu1—O2—C4164.08 (14)O2—Cu1—N1—C1E169.44 (10)
O1—Cu1—O2—Cu1i47.37 (17)O2i—Cu1—N1—C1E113.74 (11)
O3—Cu1—O2—Cu1i165.05 (5)Cu1i—Cu1—N1—C1E151.80 (10)
O2i—Cu1—O2—Cu1i0.0O1—Cu1—N1—C1A158.22 (11)
N1—Cu1—O2—Cu1i90.29 (5)O3—Cu1—N1—C1A105.65 (11)
O1—Cu1—O3—C6161.12 (11)O2—Cu1—N1—C1A11.10 (12)
O2—Cu1—O3—C64.88 (11)O2i—Cu1—N1—C1A65.71 (11)
O2i—Cu1—O3—C650.73 (19)Cu1i—Cu1—N1—C1A27.66 (11)
N1—Cu1—O3—C699.72 (11)C1E—N1—C1A—C1B0.2 (2)
Cu1i—Cu1—O3—C67.37 (13)Cu1—N1—C1A—C1B179.24 (12)
Cu1—O1—C2—C33.7 (2)N1—C1A—C1B—C1C0.9 (2)
Cu1—O1—C2—C1176.99 (10)C1A—C1B—C1C—C1D0.6 (2)
O1—C2—C3—C4i9.1 (3)C1B—C1C—C1D—C1E0.4 (2)
C1—C2—C3—C4i170.21 (15)C1A—N1—C1E—C1D0.8 (2)
Cu1—O2—C4—C52.03 (19)Cu1—N1—C1E—C1D179.75 (11)
Cu1i—O2—C4—C5158.75 (10)C1C—C1D—C1E—N11.1 (2)
Cu1—O2—C4—C3i176.93 (10)
Symmetry code: (i) x+1, y+1, z+1.
 

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