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The title centrosymmetric compound, [Cu2(C8H7O3)4(C2H3N)2], is a carboxyl­ate-bridged dinuclear CuII complex with four phenoxy­acetate and two acetonitrile mol­ecules as ligands. Each of the four phenoxy­acetate anions straddles the pair of Cu atoms, the Cu—Cu distance being 2.6618 (10) Å. A weak C—H...π inter­action connects the dinuclear CuII units into a one-dimensional chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021197/is6097sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021197/is6097Isup2.hkl
Contains datablock I

CCDC reference: 282517

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.053
  • wR factor = 0.114
  • Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 0 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A PUBL022_ALERT_1_A There is a mismatched ~ on line 178 for the Cu^II~ atom. The Cu---N distance is 2.188(3) \%A. If you require a ~ then it should be escaped with a \, i.e. \~ Otherwise there must be a matching closing ~, e.g. C~2~H~4~ PUBL023_ALERT_1_A There is a mismatched ^ on line 178 for the Cu^II~ atom. The Cu---N distance is 2.188(3) \%A. If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
2 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

Tetra-µ-phenoxyacetato-bis[(acetonitrile)copper(II)](Cu—Cu) top
Crystal data top
[Cu2(C8H7O3)4(C2H3N)2]F(000) = 1672
Mr = 813.73Dx = 1.497 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 935 reflections
a = 19.064 (4) Åθ = 2.4–25.6°
b = 7.6978 (16) ŵ = 1.24 mm1
c = 24.864 (5) ÅT = 293 K
β = 98.261 (4)°Prism, blue
V = 3611.0 (13) Å30.23 × 0.20 × 0.18 mm
Z = 4
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
3544 independent reflections
Radiation source: fine-focus sealed tube2539 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.048
φ and ω scansθmax = 26.0°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2223
Tmin = 0.75, Tmax = 0.79k = 99
9410 measured reflectionsl = 2430
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)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.114H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.05P)2 + 1.55P]
where P = (Fo2 + 2Fc2)/3
3544 reflections(Δ/σ)max < 0.001
236 parametersΔρmax = 0.46 e Å3
0 restraintsΔρmin = 0.53 e Å3
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
Cu10.81212 (2)0.32945 (6)0.013022 (18)0.03285 (15)
C10.6783 (2)0.0223 (6)0.21818 (16)0.0431 (10)
C20.6205 (2)0.0779 (6)0.22640 (17)0.0443 (10)
H20.59600.14200.19800.053*
C30.5996 (2)0.0816 (6)0.27735 (17)0.0452 (11)
H30.56160.15180.28310.054*
C40.6333 (2)0.0155 (6)0.31984 (17)0.0439 (10)
H40.61810.01400.35380.053*
C50.6893 (2)0.1133 (6)0.31049 (17)0.0437 (10)
H50.71250.18060.33860.052*
C60.7132 (2)0.1167 (5)0.26066 (15)0.0389 (9)
H60.75280.18250.25590.047*
C70.7515 (2)0.1232 (6)0.15558 (17)0.0449 (10)
H7A0.79580.06930.17120.054*
H7B0.74870.23580.17260.054*
C80.75154 (19)0.1477 (5)0.09627 (15)0.0332 (8)
C90.5631 (2)0.5850 (6)0.08775 (17)0.0438 (10)
C100.4899 (2)0.5655 (5)0.08751 (17)0.0427 (10)
H100.45830.60510.05810.051*
C110.4645 (2)0.4866 (6)0.13135 (18)0.0463 (11)
H110.41610.47140.13100.056*
C120.5116 (2)0.4313 (6)0.17521 (17)0.0466 (11)
H120.49450.38080.20480.056*
C130.5833 (2)0.4498 (5)0.17594 (19)0.0474 (11)
H130.61470.41150.20570.057*
C140.6090 (2)0.5260 (6)0.13183 (18)0.0490 (11)
H140.65760.53720.13210.059*
C150.6522 (2)0.6853 (5)0.03840 (16)0.0407 (10)
H15A0.67650.73170.07230.049*
H15B0.65680.76960.01010.049*
C160.6884 (2)0.5191 (5)0.02549 (16)0.0340 (8)
C170.9669 (2)0.5165 (6)0.05842 (16)0.0433 (10)
C181.0326 (2)0.5880 (6)0.08238 (16)0.0433 (10)
H18A1.03120.61040.12020.065*
H18B1.04110.69470.06440.065*
H18C1.07010.50740.07880.065*
N10.91345 (16)0.4579 (4)0.03998 (13)0.0366 (7)
O10.80321 (14)0.2296 (4)0.08406 (10)0.0423 (7)
O20.69920 (13)0.0979 (4)0.06349 (10)0.0372 (6)
O30.69484 (13)0.0197 (4)0.16691 (11)0.0377 (6)
O40.75506 (13)0.5273 (4)0.03105 (12)0.0450 (7)
O50.65126 (13)0.3906 (3)0.00956 (10)0.0343 (6)
O60.58037 (14)0.6658 (4)0.04285 (11)0.0442 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0295 (2)0.0334 (3)0.0357 (3)0.0055 (2)0.00514 (18)0.0016 (2)
C10.045 (2)0.047 (3)0.038 (2)0.007 (2)0.0066 (19)0.0188 (19)
C20.049 (3)0.044 (2)0.043 (2)0.0031 (19)0.014 (2)0.0203 (19)
C30.049 (2)0.049 (3)0.043 (2)0.007 (2)0.023 (2)0.025 (2)
C40.044 (2)0.045 (3)0.044 (2)0.020 (2)0.015 (2)0.012 (2)
C50.047 (2)0.043 (3)0.040 (2)0.0115 (19)0.0032 (19)0.0119 (18)
C60.036 (2)0.044 (2)0.036 (2)0.0063 (18)0.0043 (17)0.0127 (18)
C70.047 (2)0.041 (3)0.046 (2)0.0252 (19)0.0022 (18)0.0063 (19)
C80.0324 (19)0.0247 (19)0.043 (2)0.0009 (15)0.0077 (16)0.0062 (16)
C90.043 (2)0.045 (3)0.046 (2)0.0020 (19)0.013 (2)0.0120 (19)
C100.041 (2)0.045 (2)0.046 (2)0.0151 (19)0.0191 (19)0.0140 (19)
C110.041 (2)0.050 (3)0.054 (3)0.009 (2)0.028 (2)0.011 (2)
C120.047 (3)0.059 (3)0.039 (2)0.030 (2)0.0254 (19)0.0163 (19)
C130.045 (2)0.043 (3)0.052 (3)0.012 (2)0.000 (2)0.015 (2)
C140.047 (3)0.047 (3)0.050 (2)0.005 (2)0.005 (2)0.005 (2)
C150.052 (2)0.031 (2)0.046 (2)0.0023 (18)0.0292 (19)0.0056 (17)
C160.038 (2)0.0196 (18)0.044 (2)0.0045 (16)0.0042 (17)0.0020 (16)
C170.035 (2)0.050 (3)0.040 (2)0.0033 (19)0.0128 (17)0.0111 (19)
C180.039 (2)0.049 (3)0.043 (2)0.0153 (19)0.0099 (18)0.0269 (19)
N10.0250 (16)0.044 (2)0.0415 (18)0.0050 (14)0.0076 (14)0.0034 (15)
O10.0392 (15)0.0535 (18)0.0345 (15)0.0142 (13)0.0068 (12)0.0076 (12)
O20.0367 (15)0.0422 (16)0.0318 (14)0.0043 (12)0.0019 (11)0.0059 (12)
O30.0219 (12)0.0430 (16)0.0476 (15)0.0167 (11)0.0022 (11)0.0062 (13)
O40.0277 (14)0.0358 (17)0.074 (2)0.0099 (11)0.0139 (13)0.0125 (14)
O50.0272 (13)0.0384 (16)0.0371 (14)0.0058 (11)0.0036 (11)0.0015 (11)
O60.0405 (15)0.0493 (17)0.0464 (16)0.0138 (13)0.0191 (13)0.0111 (14)
Geometric parameters (Å, º) top
Cu1—O5i1.946 (3)C9—C141.377 (6)
Cu1—O11.956 (3)C9—C101.403 (5)
Cu1—O41.961 (3)C10—C111.394 (5)
Cu1—O2i1.965 (3)C10—H100.9300
Cu1—N12.188 (3)C11—C121.376 (6)
Cu1—Cu1i2.6618 (10)C11—H110.9300
C1—O31.357 (5)C12—C131.373 (6)
C1—C61.373 (6)C12—H120.9300
C1—C21.384 (6)C13—C141.393 (6)
C2—C31.382 (5)C13—H130.9300
C2—H20.9300C14—H140.9300
C3—C41.376 (6)C15—O61.397 (5)
C3—H30.9300C15—C161.510 (5)
C4—C51.354 (6)C15—H15A0.9700
C4—H40.9300C15—H15B0.9700
C5—C61.381 (5)C16—O51.247 (4)
C5—H50.9300C16—O41.261 (4)
C6—H60.9300C17—N11.148 (5)
C7—O31.403 (4)C17—C181.419 (5)
C7—C81.487 (5)C18—H18A0.9600
C7—H7A0.9700C18—H18B0.9600
C7—H7B0.9700C18—H18C0.9600
C8—O11.244 (4)O2—Cu1i1.965 (3)
C8—O21.254 (4)O5—Cu1i1.946 (3)
C9—O61.359 (4)
O5i—Cu1—O189.99 (12)O6—C9—C14127.1 (4)
O5i—Cu1—O4167.49 (10)O6—C9—C10113.8 (4)
O1—Cu1—O488.61 (12)C14—C9—C10119.1 (4)
O5i—Cu1—O2i87.85 (11)C11—C10—C9120.0 (4)
O1—Cu1—O2i167.03 (11)C11—C10—H10120.0
O4—Cu1—O2i90.74 (12)C9—C10—H10120.0
O5i—Cu1—N198.30 (11)C12—C11—C10119.7 (4)
O1—Cu1—N195.07 (11)C12—C11—H11120.2
O4—Cu1—N194.21 (12)C10—C11—H11120.2
O2i—Cu1—N197.89 (11)C13—C12—C11120.9 (4)
O5i—Cu1—Cu1i82.72 (7)C13—C12—H12119.6
O1—Cu1—Cu1i81.34 (8)C11—C12—H12119.6
O4—Cu1—Cu1i84.78 (8)C12—C13—C14119.7 (4)
O2i—Cu1—Cu1i85.71 (8)C12—C13—H13120.2
N1—Cu1—Cu1i176.28 (9)C14—C13—H13120.2
O3—C1—C6125.3 (4)C9—C14—C13120.7 (4)
O3—C1—C2115.4 (4)C9—C14—H14119.6
C6—C1—C2119.3 (4)C13—C14—H14119.6
C3—C2—C1119.2 (4)O6—C15—C16114.1 (3)
C3—C2—H2120.4O6—C15—H15A108.7
C1—C2—H2120.4C16—C15—H15A108.7
C4—C3—C2121.9 (4)O6—C15—H15B108.7
C4—C3—H3119.1C16—C15—H15B108.7
C2—C3—H3119.1H15A—C15—H15B107.6
C5—C4—C3117.6 (4)O5—C16—O4126.3 (3)
C5—C4—H4121.2O5—C16—C15119.0 (3)
C3—C4—H4121.2O4—C16—C15114.7 (3)
C4—C5—C6122.4 (4)N1—C17—C18178.7 (5)
C4—C5—H5118.8C17—C18—H18A109.5
C6—C5—H5118.8C17—C18—H18B109.5
C1—C6—C5119.6 (4)H18A—C18—H18B109.5
C1—C6—H6120.2C17—C18—H18C109.5
C5—C6—H6120.2H18A—C18—H18C109.5
O3—C7—C8112.4 (3)H18B—C18—H18C109.5
O3—C7—H7A109.1C17—N1—Cu1173.7 (3)
C8—C7—H7A109.1C8—O1—Cu1126.5 (3)
O3—C7—H7B109.1C8—O2—Cu1i120.6 (2)
C8—C7—H7B109.1C1—O3—C7118.1 (3)
H7A—C7—H7B107.9C16—O4—Cu1121.3 (2)
O1—C8—O2125.5 (4)C16—O5—Cu1i124.9 (2)
O1—C8—C7114.8 (3)C9—O6—C15118.0 (3)
O2—C8—C7119.5 (3)
Symmetry code: (i) x+3/2, y+1/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C15—H15B···Cg1ii0.972.873.61134
Symmetry code: (ii) x, y1, z.
 

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