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In the title compound, [Cu(C8H5O3)2(H2O)2]·2H2O, the Cu atom (site symmetry \overline{1}) is coordinated by two carboxyl­ate O atoms and two water mol­ecules in a square planar geometry. O—H...O hydrogen bonds link adjacent complex mol­ecules via the uncoordinated water mol­ecules into a three-dimensional network architecture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806040827/hb2163sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806040827/hb2163Isup2.hkl
Contains datablock I

CCDC reference: 627678

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.042
  • wR factor = 0.125
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.453 0.801 Tmin(prime) and Tmax expected: 0.623 0.793 RR(prime) = 0.720 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.71
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.22 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.21 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra O1W -H11 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Ra O1W -H12 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra O2W -H21 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra O1W -H11 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.840(10) ...... 3.00 su-Ra O1W -H12 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra O2W -H21 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.86(3), Rep 1.860(10) ...... 3.00 su-Ra H11 -O2W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.83(3), Rep 1.840(10) ...... 3.00 su-Ra H21 -O2 1.555 1.545
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C16 H18 Cu1 O10 Atom count from _chemical_formula_moiety:C160 H104 Cu20 O642 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
[Cu(C8H5O3)2(H2O)2]·2H2OZ = 1
Mr = 433.84F(000) = 223
Triclinic, P1Dx = 1.630 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.308 (5) ÅCell parameters from 4247 reflections
b = 7.344 (5) Åθ = 3.2–27.5°
c = 9.973 (9) ŵ = 1.29 mm1
α = 68.69 (6)°T = 293 K
β = 83.64 (6)°Prism, blue
γ = 62.63 (9)°0.36 × 0.25 × 0.18 mm
V = 441.8 (7) Å3
Data collection top
Rigaku RAXIS-RAPID IP
diffractometer
1990 independent reflections
Radiation source: fine-focus sealed tube1789 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.032
ω scanθmax = 27.5°, θmin = 3.2°
Absorption correction: multi-scan
ABSCOR (Higashi, 1995)
h = 98
Tmin = 0.453, Tmax = 0.801k = 99
4323 measured reflectionsl = 1212
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)] = 0.042Hydrogen site location: difmap and geom
wR(F2) = 0.125H atoms treated by a mixture of independent and constrained refinement
S = 1.08 w = 1/[σ2(Fo2) + (0.0794P)2 + 0.1357P]
where P = (Fo2 + 2Fc2)/3
1990 reflections(Δ/σ)max = 0.001
140 parametersΔρmax = 0.80 e Å3
6 restraintsΔρmin = 0.36 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.50000.50000.50000.0357 (2)
O10.4026 (3)0.7493 (3)0.3203 (2)0.0428 (5)
O20.3421 (4)0.9133 (3)0.4763 (2)0.0505 (5)
O30.1947 (4)1.8780 (4)0.1124 (2)0.0548 (6)
O1w0.2221 (3)0.5341 (3)0.5424 (2)0.0479 (5)
O2w0.1411 (3)0.1878 (3)0.6201 (2)0.0450 (5)
C10.3498 (4)0.9195 (4)0.3503 (3)0.0365 (6)
C20.3051 (4)1.1297 (4)0.2266 (3)0.0357 (6)
C30.2962 (4)1.1375 (5)0.0850 (3)0.0384 (6)
C40.2686 (5)1.3286 (5)0.0280 (3)0.0423 (6)
C50.2492 (4)1.5096 (4)0.0022 (3)0.0376 (6)
C60.2559 (5)1.5023 (5)0.1398 (3)0.0418 (6)
C70.2859 (5)1.3119 (5)0.2520 (3)0.0419 (6)
C80.2180 (5)1.7112 (5)0.1239 (3)0.0453 (7)
H110.195 (5)0.426 (3)0.575 (3)0.04 (1)*
H120.133 (5)0.638 (4)0.476 (3)0.06 (1)*
H210.199 (6)0.105 (5)0.571 (3)0.07 (1)*
H220.154 (6)0.110 (5)0.709 (1)0.06 (1)*
H30.30841.01670.06720.046*
H40.26321.33540.12250.051*
H60.24031.62430.15770.050*
H70.29351.30460.34640.050*
H80.21631.70970.21660.054*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0460 (3)0.0275 (3)0.0279 (3)0.0175 (2)0.0031 (2)0.0009 (2)
O10.056 (1)0.031 (1)0.032 (1)0.018 (1)0.002 (1)0.001 (1)
O20.081 (2)0.037 (1)0.028 (1)0.028 (1)0.003 (1)0.002 (1)
O30.076 (2)0.036 (1)0.039 (1)0.026 (1)0.002 (1)0.002 (1)
O1w0.047 (1)0.036 (1)0.050 (1)0.022 (1)0.004 (1)0.003 (1)
O2w0.057 (1)0.032 (1)0.034 (1)0.019 (1)0.000 (1)0.001 (1)
C10.039 (1)0.031 (1)0.032 (1)0.017 (1)0.003 (1)0.000 (1)
C20.039 (1)0.031 (1)0.029 (1)0.015 (1)0.001 (1)0.001 (1)
C30.047 (1)0.033 (1)0.030 (1)0.017 (1)0.000 (1)0.007 (1)
C40.053 (2)0.040 (2)0.025 (1)0.018 (1)0.000 (1)0.004 (1)
C50.041 (1)0.032 (1)0.028 (1)0.015 (1)0.000 (1)0.000 (1)
C60.059 (2)0.034 (1)0.032 (1)0.024 (1)0.000 (1)0.005 (1)
C70.060 (2)0.037 (1)0.025 (1)0.024 (1)0.002 (1)0.003 (1)
C80.053 (2)0.040 (2)0.031 (1)0.021 (1)0.000 (1)0.001 (1)
Geometric parameters (Å, º) top
Cu1—O11.942 (3)C5—C61.403 (4)
Cu1—O1i1.942 (3)C5—C81.471 (4)
Cu1—O1w1.945 (3)C6—C71.376 (4)
Cu1—O1wi1.945 (3)O1w—H110.85 (1)
C1—O11.266 (4)O1w—H120.84 (1)
C1—O21.238 (4)O2w—H210.85 (1)
O3—C81.204 (4)O2w—H220.85 (1)
C1—C21.502 (4)C3—H30.93
C2—C71.393 (4)C4—H40.93
C2—C31.399 (4)C6—H60.93
C3—C41.386 (4)C7—H70.93
C4—C51.386 (4)C8—H80.93
O1—Cu1—O1i180C7—C6—C5118.9 (3)
O1—Cu1—O1w92.4 (2)C6—C7—C2121.1 (3)
O1—Cu1—O1wi87.6 (2)O3—C8—C5124.7 (3)
O1i—Cu1—O1w87.6 (2)Cu1—O1w—H11122 (2)
O1i—Cu1—O1wi92.4 (2)Cu1—O1w—H12112 (3)
O1wi—Cu1—O1w180H11—O1w—H12111 (2)
C1—O1—Cu1107.3 (2)H21—O2w—H22110 (2)
O2—C1—O1121.9 (2)C4—C3—H3120.6
O2—C1—C2120.7 (3)C2—C3—H3120.6
O1—C1—C2117.4 (2)C3—C4—H4119.5
C7—C2—C3120.1 (2)C5—C4—H4119.5
C7—C2—C1120.2 (3)C7—C6—H6120.5
C3—C2—C1119.6 (3)C5—C6—H6120.5
C4—C3—C2118.8 (3)C6—C7—H7119.5
C3—C4—C5120.9 (3)C2—C7—H7119.5
C4—C5—C6120.2 (3)O3—C8—H8117.6
C4—C5—C8119.9 (3)C5—C8—H8117.6
C6—C5—C8119.9 (3)
O1wi—Cu1—O1—C194.3 (2)C2—C3—C4—C50.3 (4)
O1w—Cu1—O1—C185.7 (2)C3—C4—C5—C60.4 (4)
Cu1—O1—C1—O28.3 (3)C3—C4—C5—C8179.4 (3)
Cu1—O1—C1—C2169.2 (2)C4—C5—C6—C71.2 (4)
O2—C1—C2—C710.0 (4)C8—C5—C6—C7179.8 (3)
O1—C1—C2—C7167.5 (3)C5—C6—C7—C21.3 (5)
O2—C1—C2—C3174.2 (3)C3—C2—C7—C60.7 (4)
O1—C1—C2—C38.4 (4)C1—C2—C7—C6176.5 (3)
C7—C2—C3—C40.2 (4)C4—C5—C8—O3178.2 (3)
C1—C2—C3—C4175.7 (3)C6—C5—C8—O30.9 (5)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H11···O2w0.85 (1)1.86 (1)2.697 (4)172 (3)
O1w—H12···O2wii0.84 (1)1.94 (2)2.721 (6)154 (3)
O2w—H21···O2iii0.85 (1)1.84 (1)2.681 (5)175 (4)
O2w—H22···O3iv0.85 (1)1.90 (1)2.729 (4)165 (3)
Symmetry codes: (ii) x, y+1, z+1; (iii) x, y1, z; (iv) x, y2, z+1.
 

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