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A new monomeric copper acetate complex, [Cu(C2H3O2)2(H2O)2], was obtained unexpectedly by the reaction of Cu2(CO3)2(OH)2·xH2O, acetonitrile, ammonia and water under hydro­thermal conditions. The structure contains a dis­crete centrosymmetric diacetatodiaqua­copper(II) complex and the CuII atom is coordinated by four O atoms from two acetate anions and two water mol­ecules, giving a distorted octa­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049415/is2100sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049415/is2100Isup2.hkl
Contains datablock I

CCDC reference: 630025

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.031
  • wR factor = 0.090
  • Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1 .. 9.92 su PLAT355_ALERT_3_C Long O-H Bond (0.82A) O1 - H1A ... 1.01 Ang.
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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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.

Bis(acetato-κ2O,O')diaquacopper(II) top
Crystal data top
[Cu(C2H3O2)2(H2O)2]F(000) = 222
Mr = 217.66Dx = 1.803 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 1658 reflections
a = 5.4731 (7) Åθ = 3.5–28.2°
b = 10.1990 (13) ŵ = 2.71 mm1
c = 7.5187 (10) ÅT = 292 K
β = 107.230 (2)°Block, blue
V = 400.86 (9) Å30.30 × 0.20 × 0.16 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
907 independent reflections
Radiation source: fine-focus sealed tube825 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
φ and ω scansθmax = 27.5°, θmin = 3.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 77
Tmin = 0.482, Tmax = 0.648k = 513
2290 measured reflectionsl = 99
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) = 0.090H atoms treated by a mixture of independent and constrained refinement
S = 1.15 w = 1/[σ2(Fo2) + (0.0509P)2 + 0.2477P]
where P = (Fo2 + 2Fc2)/3
907 reflections(Δ/σ)max = 0.001
59 parametersΔρmax = 0.70 e Å3
2 restraintsΔρmin = 0.78 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
Cu10.50000.00001.00000.02382 (18)
O10.5924 (5)0.01398 (19)0.7654 (4)0.0402 (5)
O20.8333 (3)0.09289 (16)1.1111 (2)0.0295 (4)
C10.7940 (4)0.2149 (2)1.0758 (3)0.0258 (5)
C21.0239 (5)0.3040 (3)1.1285 (4)0.0386 (6)
H2A0.97570.38961.07680.058*
H2B1.15460.26891.08070.058*
H2C1.08790.31031.26170.058*
O30.5778 (4)0.25961 (19)1.0004 (3)0.0402 (5)
H1A0.489 (7)0.088 (3)0.691 (5)0.060*
H1B0.779 (7)0.029 (4)0.793 (6)0.060*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0206 (3)0.0198 (3)0.0295 (3)0.00208 (12)0.00493 (18)0.00134 (13)
O10.0382 (12)0.0383 (11)0.0438 (12)0.0050 (8)0.0119 (10)0.0055 (8)
O20.0235 (8)0.0222 (8)0.0399 (9)0.0014 (6)0.0049 (7)0.0016 (7)
C10.0246 (11)0.0251 (11)0.0284 (11)0.0019 (9)0.0088 (9)0.0016 (9)
C20.0313 (13)0.0280 (12)0.0552 (16)0.0071 (10)0.0107 (12)0.0050 (11)
O30.0264 (9)0.0345 (10)0.0538 (12)0.0025 (8)0.0028 (8)0.0093 (8)
Geometric parameters (Å, º) top
Cu1—O11.978 (3)O1—H1B0.99 (4)
Cu1—O1i1.978 (3)O2—C11.278 (3)
Cu1—O22.0051 (17)C1—O31.237 (3)
Cu1—O2i2.0051 (17)C1—C21.507 (3)
Cu1—O32.682 (2)C2—H2A0.9600
Cu1—O3i2.682 (2)C2—H2B0.9600
O1—H1A1.01 (3)C2—H2C0.9600
O1—Cu1—O1i180.000 (1)H1A—O1—H1B112 (3)
O1—Cu1—O287.95 (9)C1—O2—Cu1107.28 (14)
O1i—Cu1—O292.05 (9)O3—C1—O2122.2 (2)
O1—Cu1—O2i92.05 (9)O3—C1—C2120.6 (2)
O1i—Cu1—O2i87.95 (9)O2—C1—C2117.1 (2)
O2—Cu1—O2i180.0C1—C2—H2A109.5
O1—Cu1—O389.41 (7)C1—C2—H2B109.5
O1—Cu1—O3i90.59 (7)H2A—C2—H2B109.5
O2—Cu1—O353.73 (7)C1—C2—H2C109.5
O2—Cu1—O3i126.27 (7)H2A—C2—H2C109.5
Cu1—O1—H1A108 (2)H2B—C2—H2C109.5
Cu1—O1—H1B110 (3)
O1—Cu1—O2—C188.03 (16)Cu1—O2—C1—O35.6 (3)
O1i—Cu1—O2—C191.97 (16)Cu1—O2—C1—C2173.86 (18)
Symmetry code: (i) x+1, y, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O3ii1.01 (3)2.08 (3)3.015 (3)154 (3)
O1—H1B···O2iii0.99 (4)2.13 (4)3.108 (3)168 (3)
Symmetry codes: (ii) x+1, y1/2, z+3/2; (iii) x+2, y, z+2.
 

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