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The centrosymmetric title copper(II) complex, [Cu(C7H4NO4)2(H2O)2], was synthesized via the hydro­thermal method at a mild temperature (353 K). The CuII ion has a distorted octa­hedral coordination environment, with two N and two O atoms from the pyridine-2,3-dicarboxyl­ate ligands in a common plane and with two water mol­ecules in axial positions. Hydrogen bonds play an important role in the formation of the three-dimensional structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806014218/bt2053sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806014218/bt2053Isup2.hkl
Contains datablock I

CCDC reference: 608377

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.030
  • wR factor = 0.099
  • Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C5 - C7_a ... 1.54 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 2 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

Computing details top

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

Diaquabis(pyridine-2,3-dicarboxylato)copper(II) top
Crystal data top
[Cu(C7H4NO4)2(H2O)2]Z = 2
Mr = 431.80F(000) = 438
Monoclinic, P21/nDx = 1.905 Mg m3
Hall symbol: -P 2ynMo Kα radiation, λ = 0.71073 Å
a = 9.2115 (8) ŵ = 1.52 mm1
b = 7.9171 (6) ÅT = 273 K
c = 10.3631 (9) ÅBlock, blue
β = 94.945 (1)°0.25 × 0.16 × 0.1 mm
V = 752.95 (11) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
1802 independent reflections
Radiation source: fine-focus sealed tube1706 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.012
φ and ω scansθmax = 28.0°, θmin = 2.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.703, Tmax = 0.863k = 109
4841 measured reflectionsl = 1311
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.030H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.099 w = 1/[σ2(Fo2) + (0.0615P)2 + 0.6891P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max < 0.001
1802 reflectionsΔρmax = 0.47 e Å3
131 parametersΔρmin = 0.68 e Å3
1 restraintExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.015 (3)
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
Cu11.00000.00000.00000.02140 (16)
O11.13793 (14)0.15981 (16)0.07950 (14)0.0233 (3)
O40.36886 (15)0.24046 (19)0.18816 (16)0.0319 (3)
N10.83654 (16)0.16005 (19)0.03644 (15)0.0200 (3)
C10.8406 (2)0.3251 (2)0.01111 (19)0.0254 (4)
H10.92030.36910.02690.030*
C20.7298 (2)0.4323 (2)0.0398 (2)0.0290 (4)
H20.73440.54740.02290.035*
C30.6125 (2)0.3639 (2)0.09412 (19)0.0257 (4)
H30.53690.43430.11440.031*
C40.60387 (19)0.1909 (2)0.11968 (17)0.0196 (4)
C50.72218 (18)0.0917 (2)0.08963 (16)0.0179 (3)
C60.46496 (19)0.1355 (2)0.17667 (18)0.0239 (4)
C71.25601 (19)0.0997 (2)0.10779 (17)0.0193 (3)
O61.35512 (15)0.18855 (18)0.14866 (15)0.0293 (3)
O30.4475 (2)0.0181 (2)0.2111 (2)0.0400 (5)
H40.51460.07590.18830.048*
O51.10248 (15)0.0548 (2)0.18573 (14)0.0268 (3)
H51.172 (2)0.115 (3)0.181 (2)0.032*
H61.122 (3)0.0372 (19)0.216 (3)0.032*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0163 (2)0.0189 (2)0.0299 (2)0.00089 (9)0.00742 (14)0.00036 (10)
O10.0187 (6)0.0178 (6)0.0346 (7)0.0011 (5)0.0093 (5)0.0018 (5)
O40.0181 (6)0.0340 (8)0.0449 (8)0.0032 (5)0.0098 (6)0.0064 (6)
N10.0166 (7)0.0172 (7)0.0267 (7)0.0007 (5)0.0058 (6)0.0005 (6)
C10.0239 (9)0.0197 (8)0.0339 (9)0.0006 (7)0.0100 (7)0.0018 (7)
C20.0304 (10)0.0179 (9)0.0396 (10)0.0038 (7)0.0081 (8)0.0031 (7)
C30.0228 (9)0.0236 (9)0.0314 (9)0.0081 (7)0.0057 (7)0.0002 (7)
C40.0159 (8)0.0232 (8)0.0199 (8)0.0011 (6)0.0028 (6)0.0015 (6)
C50.0169 (8)0.0164 (8)0.0205 (8)0.0003 (6)0.0017 (6)0.0002 (6)
C60.0169 (8)0.0297 (9)0.0256 (8)0.0002 (7)0.0050 (6)0.0048 (7)
C70.0188 (8)0.0168 (8)0.0224 (8)0.0001 (6)0.0028 (6)0.0000 (6)
O60.0227 (7)0.0207 (6)0.0463 (8)0.0026 (5)0.0142 (6)0.0027 (6)
O30.0261 (9)0.0318 (9)0.0657 (13)0.0028 (6)0.0255 (8)0.0047 (7)
O50.0218 (7)0.0280 (7)0.0309 (7)0.0034 (6)0.0037 (5)0.0015 (6)
Geometric parameters (Å, º) top
Cu1—O1i2.0185 (13)C2—H20.9300
Cu1—O12.0185 (13)C3—C41.399 (3)
Cu1—N12.0282 (15)C3—H30.9300
Cu1—N1i2.0282 (15)C4—C51.400 (2)
Cu1—O5i2.1144 (14)C4—C61.520 (2)
Cu1—O52.1144 (14)C5—C7i1.538 (3)
O1—C71.245 (2)C6—O31.281 (2)
O4—C61.228 (2)C7—O61.255 (2)
N1—C11.334 (2)C7—C5i1.538 (3)
N1—C51.344 (2)O3—H40.8200
C1—C21.380 (3)O5—H50.806 (10)
C1—H10.9300O5—H60.807 (10)
C2—C31.372 (3)
O1i—Cu1—O1180.00 (10)C3—C2—C1118.00 (17)
O1i—Cu1—N179.17 (6)C3—C2—H2121.0
O1—Cu1—N1100.83 (6)C1—C2—H2121.0
O1i—Cu1—N1i100.83 (6)C2—C3—C4121.57 (17)
O1—Cu1—N1i79.17 (6)C2—C3—H3119.2
N1—Cu1—N1i180.00 (9)C4—C3—H3119.2
O1i—Cu1—O5i89.74 (5)C3—C4—C5116.71 (16)
O1—Cu1—O5i90.26 (5)C3—C4—C6114.84 (16)
N1—Cu1—O5i91.00 (6)C5—C4—C6128.45 (17)
N1i—Cu1—O5i89.00 (6)N1—C5—C4121.19 (16)
O1i—Cu1—O590.26 (5)N1—C5—C7i110.37 (13)
O1—Cu1—O589.74 (5)C4—C5—C7i128.43 (15)
N1—Cu1—O589.00 (6)O4—C6—O3120.44 (18)
N1i—Cu1—O591.00 (6)O4—C6—C4118.71 (18)
O5i—Cu1—O5180.00 (9)O3—C6—C4120.85 (17)
C7—O1—Cu1116.75 (12)O1—C7—O6122.78 (17)
C1—N1—C5120.76 (15)O1—C7—C5i117.07 (14)
C1—N1—Cu1122.78 (12)O6—C7—C5i120.15 (15)
C5—N1—Cu1116.45 (12)C6—O3—H4109.5
N1—C1—C2121.75 (17)Cu1—O5—H5110.9 (18)
N1—C1—H1119.1Cu1—O5—H6104 (2)
C2—C1—H1119.1H5—O5—H6114 (3)
N1—Cu1—O1—C7176.64 (13)C2—C3—C4—C51.3 (3)
N1i—Cu1—O1—C73.36 (13)C2—C3—C4—C6178.47 (18)
O5i—Cu1—O1—C792.29 (13)C1—N1—C5—C40.2 (3)
O5—Cu1—O1—C787.71 (13)Cu1—N1—C5—C4179.51 (12)
O1i—Cu1—N1—C1178.37 (16)C1—N1—C5—C7i179.58 (16)
O1—Cu1—N1—C11.63 (16)Cu1—N1—C5—C7i1.12 (18)
O5i—Cu1—N1—C192.08 (15)C3—C4—C5—N11.3 (3)
O5—Cu1—N1—C187.92 (15)C6—C4—C5—N1178.43 (16)
O1i—Cu1—N1—C50.91 (12)C3—C4—C5—C7i179.46 (16)
O1—Cu1—N1—C5179.09 (12)C6—C4—C5—C7i0.8 (3)
O5i—Cu1—N1—C588.64 (13)C3—C4—C6—O44.6 (3)
O5—Cu1—N1—C591.36 (13)C5—C4—C6—O4175.18 (17)
C5—N1—C1—C20.9 (3)C3—C4—C6—O3176.05 (19)
Cu1—N1—C1—C2178.30 (15)C5—C4—C6—O34.2 (3)
N1—C1—C2—C30.9 (3)Cu1—O1—C7—O6174.55 (14)
C1—C2—C3—C40.2 (3)Cu1—O1—C7—C5i4.97 (19)
Symmetry code: (i) x+2, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H6···O4ii0.81 (1)2.02 (1)2.813 (2)167 (3)
O3—H4···O6i0.821.582.398 (2)178
O5—H5···O4iii0.81 (1)2.06 (1)2.859 (2)171 (3)
Symmetry codes: (i) x+2, y, z; (ii) x+3/2, y1/2, z+1/2; (iii) x+1, y, z.
 

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