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The Cu atom in the title compound, [Cu(C8H7O3)2], lies on a center of inversion and exists in a square-planar enviroment that is defined by the four chelating O atoms. Inter­molecular O—H...O hydrogen bonds [O...O = 2.711 (3)Å] link adjacent mol­ecules into a layer structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680501980X/lh6458sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680501980X/lh6458Isup2.hkl
Contains datablock I

CCDC reference: 277728

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.036
  • wR factor = 0.117
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Rat O3 -H3O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.830(10) ...... 3.00 su-Rat O3 -H3O 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.90(3), Rep 1.897(14) ...... 2.14 su-Rat H3O -O2 1.555 3.466
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 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 138 included in the refinement in the riding-model approximation, with U~iso(H) set 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~
1 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, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis(2-acetyl-5-hydroxyphenolato-κ2O,O')copper(II) top
Crystal data top
[Cu(C8H7O3)2]F(000) = 748
Mr = 365.81Dx = 1.666 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 766 reflections
a = 7.022 (1) Åθ = 2.7–27.0°
b = 13.667 (2) ŵ = 1.53 mm1
c = 15.192 (2) ÅT = 295 K
V = 1458.1 (3) Å3Prism, dark brown
Z = 40.24 × 0.14 × 0.11 mm
Data collection top
Bruker SMART area-detector
diffractometer
1591 independent reflections
Radiation source: medium-focus sealed tube1057 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.061
φ and ω scansθmax = 27.0°, θmin = 2.7°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 68
Tmin = 0.724, Tmax = 0.850k = 1717
8105 measured reflectionsl = 1819
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.117H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0694P)2 + 0.0274P]
where P = (Fo2 + 2Fc2)/3
1591 reflections(Δ/σ)max = 0.001
111 parametersΔρmax = 0.35 e Å3
1 restraintΔρmin = 0.34 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.50000.50000.50000.0383 (2)
O10.3775 (3)0.4170 (1)0.5840 (1)0.0449 (5)
O20.3126 (3)0.5977 (1)0.5115 (1)0.0432 (5)
O30.2310 (3)0.7636 (2)0.6145 (2)0.0479 (6)
C10.1612 (4)0.3439 (2)0.6803 (2)0.0465 (7)
C20.2218 (4)0.4286 (2)0.6230 (2)0.0352 (6)
C30.1082 (4)0.5143 (2)0.6161 (2)0.0340 (6)
C40.0649 (5)0.5229 (2)0.6651 (2)0.0467 (7)
C50.1753 (4)0.6040 (2)0.6643 (2)0.0530 (8)
C60.1206 (4)0.6836 (2)0.6117 (2)0.0385 (7)
C70.0396 (4)0.6785 (2)0.5604 (2)0.0385 (6)
C80.1583 (4)0.5952 (2)0.5614 (2)0.0339 (6)
H3o0.199 (5)0.807 (2)0.579 (2)0.08 (1)*
H1a0.26320.29730.68410.070*
H1b0.05120.31300.65500.070*
H1c0.13060.36740.73810.070*
H40.10350.47000.69920.056*
H50.28560.60700.69800.064*
H70.07080.73100.52420.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0368 (3)0.0301 (3)0.0481 (3)0.0004 (19)0.0114 (2)0.0044 (2)
O10.038 (1)0.036 (1)0.061 (1)0.002 (1)0.015 (1)0.012 (1)
O20.041 (1)0.032 (1)0.057 (1)0.003 (1)0.019 (1)0.009 (1)
O30.043 (1)0.050 (1)0.050 (1)0.015 (1)0.009 (1)0.010 (1)
C10.040 (2)0.040 (2)0.059 (2)0.003 (1)0.002 (1)0.017 (1)
C20.035 (2)0.035 (1)0.036 (1)0.007 (1)0.002 (1)0.001 (1)
C30.032 (2)0.034 (2)0.037 (1)0.005 (1)0.003 (1)0.002 (1)
C40.044 (2)0.043 (2)0.054 (2)0.000 (1)0.015 (2)0.014 (1)
C50.040 (2)0.058 (2)0.061 (2)0.006 (1)0.018 (2)0.016 (2)
C60.034 (2)0.042 (2)0.040 (2)0.005 (1)0.001 (1)0.000 (1)
C70.042 (2)0.033 (2)0.048 (1)0.001 (1)0.004 (1)0.006 (1)
C80.034 (1)0.031 (1)0.036 (1)0.003 (1)0.004 (1)0.001 (1)
Geometric parameters (Å, º) top
Cu1—O11.912 (2)C4—C51.353 (4)
Cu1—O1i1.912 (2)C5—C61.403 (4)
Cu1—O21.883 (2)C6—C71.371 (4)
Cu1—O2i1.883 (2)C7—C81.411 (4)
O1—C21.253 (3)O3—H3o0.83 (1)
O2—C81.323 (3)C1—H1a0.96
O3—C61.342 (3)C1—H1b0.96
C1—C21.510 (4)C1—H1c0.96
C2—C31.420 (4)C4—H40.93
C3—C81.427 (3)C5—H50.93
C3—C41.430 (4)C7—H70.93
O1—Cu1—O1i180C7—C6—C5120.6 (3)
O1—Cu1—O292.53 (8)C6—C7—C8121.3 (2)
O1—Cu1—O2i87.47 (8)O2—C8—C7117.1 (2)
O1i—Cu1—O287.47 (8)O2—C8—C3123.8 (2)
O1i—Cu1—O2i92.53 (8)C7—C8—C3119.1 (2)
O2—Cu1—O2i180.000 (1)C6—O3—H3o114 (3)
C2—O1—Cu1129.27 (18)C2—C1—H1a109.5
C8—O2—Cu1127.36 (16)C2—C1—H1b109.5
O1—C2—C3124.0 (2)H1a—C1—H1b109.5
O1—C2—C1114.9 (2)C2—C1—H1c109.5
C3—C2—C1121.1 (2)H1a—C1—H1c109.5
C2—C3—C8122.9 (2)H1b—C1—H1c109.5
C2—C3—C4120.4 (2)C5—C4—H4118.3
C8—C3—C4116.7 (2)C3—C4—H4118.3
C5—C4—C3123.3 (3)C4—C5—H5120.5
C4—C5—C6118.9 (3)C6—C5—H5120.5
O3—C6—C7122.3 (3)C6—C7—H7119.3
O3—C6—C5117.1 (3)C8—C7—H7119.3
O2—Cu1—O1—C24.5 (2)C4—C5—C6—O3178.3 (3)
O2i—Cu1—O1—C2175.5 (2)C4—C5—C6—C71.5 (5)
O1—Cu1—O2—C81.7 (2)O3—C6—C7—C8177.2 (3)
O1i—Cu1—O2—C8178.3 (2)C5—C6—C7—C82.5 (4)
Cu1—O1—C2—C35.2 (4)Cu1—O2—C8—C7178.9 (2)
Cu1—O1—C2—C1175.4 (2)Cu1—O2—C8—C30.2 (4)
O1—C2—C3—C82.0 (4)C6—C7—C8—O2178.3 (2)
C1—C2—C3—C8178.7 (3)C6—C7—C8—C30.9 (4)
O1—C2—C3—C4178.0 (3)C2—C3—C8—O20.8 (4)
C1—C2—C3—C41.4 (4)C4—C3—C8—O2179.3 (3)
C2—C3—C4—C5177.1 (3)C2—C3—C8—C7178.3 (3)
C8—C3—C4—C52.8 (5)C4—C3—C8—C71.7 (4)
C3—C4—C5—C61.2 (5)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3o···O2ii0.83 (1)1.90 (1)2.710 (3)166 (4)
Symmetry code: (ii) x1/2, y+3/2, z+1.
 

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