Download citation
Download citation
link to html
The structure of the title compound, {[Cu(C2O4)(H2O)2]·H2O}n, may be described as a one-dimensional zigzag chain, constructed of alternating bis-bidentate-bridged Cu atoms and oxalate groups. Two thirds of the water mol­ecules coordinate to Cu atoms, and the rest are present as uncoordinated solvent. Inter­molecular O—H...O hydrogen bonds link the mol­ecules to form a three-dimensional supra­molecular structure. The Cu atom and the uncoordinated water molecule lie on twofold rotation axes, and the oxalate ligand lies on an inversion centre.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806055437/hk2180sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806055437/hk2180Isup2.hkl
Contains datablock I

CCDC reference: 636686

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.069
  • wR factor = 0.184
  • Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C1 - C1_b ... 1.57 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 0 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 0 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-Plus (Bruker, 2000); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Poly[diaqua-µ-oxalato-copper(II) monohydrate] top
Crystal data top
[Cu(C2O4)(H2O)2]·H2OF(000) = 412
Mr = 205.61Dx = 2.019 Mg m3
Orthorhombic, PccaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2acCell parameters from 812 reflections
a = 9.760 (2) Åθ = 3.1–27.4°
b = 6.6015 (16) ŵ = 3.21 mm1
c = 10.500 (3) ÅT = 294 K
V = 676.5 (3) Å3Needle, blue
Z = 40.35 × 0.10 × 0.06 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
590 independent reflections
Radiation source: fine-focus sealed tube514 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.089
φ and ω scansθmax = 25.1°, θmin = 3.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1011
Tmin = 0.658, Tmax = 0.827k = 67
1731 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)] = 0.070Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.184H-atom parameters constrained
S = 1.62 w = 1/[σ2(Fo2) + (0.0298P)2 + 5.9975P]
where P = (Fo2 + 2Fc2)/3
590 reflections(Δ/σ)max < 0.001
47 parametersΔρmax = 0.86 e Å3
0 restraintsΔρmin = 1.19 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
Cu10.25000.50000.14098 (15)0.0292 (6)
C10.0185 (3)0.3935 (6)0.0290 (4)0.0192 (17)
O10.0679 (6)0.3185 (9)0.1019 (5)0.0191 (14)
O20.1318 (5)0.6785 (8)0.0017 (5)0.0138 (13)
O30.1864 (6)0.7005 (9)0.2926 (5)0.0225 (14)
O40.00000.0102 (13)0.25000.0175 (18)
H3B0.15840.82660.25720.026*
H3A0.26220.72090.34970.026*
H4A0.03020.07340.18060.026*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0267 (10)0.0344 (11)0.0265 (10)0.0005 (8)0.0000.000
C10.022 (4)0.019 (4)0.016 (3)0.001 (3)0.010 (3)0.000 (3)
O10.015 (3)0.018 (3)0.025 (3)0.003 (3)0.007 (3)0.012 (3)
O20.012 (3)0.017 (3)0.012 (3)0.004 (2)0.002 (2)0.004 (2)
O30.027 (3)0.023 (3)0.017 (3)0.015 (3)0.005 (3)0.005 (3)
O40.023 (4)0.010 (4)0.019 (4)0.0000.004 (3)0.000
Geometric parameters (Å, º) top
Cu1—O32.162 (6)C1—O11.242 (8)
Cu1—O3i2.162 (6)C1—O2ii1.246 (8)
Cu1—O12.182 (5)C1—C1ii1.574 (6)
Cu1—O1i2.182 (5)O3—H3B0.9600
Cu1—O2i2.204 (5)O3—H3A0.9600
Cu1—O22.204 (5)O4—H4A0.9600
O3—Cu1—O3i85.1 (3)O1—Cu1—O275.1 (2)
O3—Cu1—O1103.9 (2)O1i—Cu1—O290.5 (2)
O3i—Cu1—O192.1 (2)O2i—Cu1—O296.9 (3)
O3—Cu1—O1i92.1 (2)O1—C1—O2ii127.6 (7)
O3i—Cu1—O1i103.9 (2)O1—C1—C1ii116.0 (8)
O1—Cu1—O1i158.3 (3)O2ii—C1—C1ii116.3 (8)
O3—Cu1—O2i165.1 (2)C1—O1—Cu1116.7 (5)
O3i—Cu1—O2i90.6 (2)C1ii—O2—Cu1115.6 (5)
O1—Cu1—O2i90.5 (2)Cu1—O3—H3B109.2
O1i—Cu1—O2i75.1 (2)Cu1—O3—H3A108.9
O3—Cu1—O290.6 (2)H3B—O3—H3A110.0
O3i—Cu1—O2165.1 (2)
O2ii—C1—O1—Cu1176.4 (6)O2—Cu1—O1—C13.1 (5)
C1ii—C1—O1—Cu12.1 (10)O3—Cu1—O2—C1ii100.5 (5)
O3—Cu1—O1—C183.8 (6)O3i—Cu1—O2—C1ii27.4 (11)
O3i—Cu1—O1—C1169.3 (6)O1—Cu1—O2—C1ii3.8 (5)
O1i—Cu1—O1—C152.7 (5)O1i—Cu1—O2—C1ii167.4 (5)
O2i—Cu1—O1—C1100.1 (6)O2i—Cu1—O2—C1ii92.4 (5)
Symmetry codes: (i) x+1/2, y+1, z; (ii) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3B···O4iii0.961.892.675 (8)139
O3—H3A···O2iv0.961.922.827 (8)156
O4—H4A···O10.961.852.751 (9)154
Symmetry codes: (iii) x, y+1, z; (iv) x+1/2, y, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds