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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 68| Part 4| April 2012| Pages m373-m374
doi:10.1107/S1600536812008902

Di­aqua­bis­­(5-carb­­oxy-2-ethyl-1H-imidazole-4-carboxyl­ato-κ2N3,O4)cobalt(II) trihydrate

Dong-Liang Miao,a Shi-Jie Li,b Wen-Dong Song,c* Shao-Wei Tonga and Seik Weng Ngd,e

aCollege of Food Science and Technology, Guangdong Ocean University, Zhanjiang 524088, People's Republic of China, bSchool of Environment Science and Engineering, Donghua University, Shanghai 200051, People's Republic of China, cCollege of Science, Guangdong Ocean University, Zhanjiang 524088, People's Republic of China, dDepartment of Chemistry, University of Malaya, Kuala Lumpur 50603, Malaysia, and eChemistry Department, Faculty of Science, King Abdulaziz University, PO Box 80203 Jeddah, Saudi Arabia
*Correspondence e-mail: songwd60@126.com

(Received 11 February 2012; accepted 28 February 2012; online 3 March 2012)

In the title compound, [Co(C7H7N2O4)2(H2O)2]·3H2O, the CoII cation, located on an inversion center, is N,O-chelated by two 5-carboxy-2-ethyl-1H-imidazole-4-carboxylate anions and further coordinated by two water mol­ecules in a distorted octa­hedral geometry. Only one carboxy group of the anion is deprotonated, and the two carboxyl groups of the same anion are linked via an intra­molecular O—H⋯O hydrogen bond. One of the lattice water mol­ecules is located on an inversion center, its H atom equally disordered over two positions. One of H atoms of another lattice water mol­ecules is also equally disordered over two sites. Water H atoms and the amino H atom all are involved in an inter­molecular hydrogen-bonded network in the crystal.

Related literature

For related metal complexes with imidazole-4,5-dicarboxyl­ate ligands, see: Fan et al. (2010[Fan, R.-Z., Li, S.-J., Song, W.-D., Miao, D.-L. & Hu, S.-W. (2010). Acta Cryst. E66, m897-m898.]); Li et al. (2011[Li, S.-J., Ma, X.-T., Song, W.-D., Li, X.-F. & Liu, J.-H. (2011). Acta Cryst. E67, m295-m296.]); Yan et al. (2010[Yan, J.-B., Li, S.-J., Song, W.-D., Wang, H. & Miao, D.-L. (2010). Acta Cryst. E66, m99.]); Song et al. (2010[Song, W.-D., Yan, J.-B., Li, S.-J., Miao, D.-L. & Li, X.-F. (2010). Acta Cryst. E66, m53.]); He et al. (2010[He, L.-Z., Li, S.-J., Song, W.-D. & Miao, D.-L. (2010). Acta Cryst. E66, m896.]).

[Scheme 1]

Experimental

Crystal data

  • [Co(C7H7N2O4)2(H2O)2]·3H2O

  • Mr = 515.30

  • Triclinic, [P \overline 1]

  • a = 7.1615 (14) Å

  • b = 8.8729 (18) Å

  • c = 9.3815 (19) Å

  • α = 66.06 (3)°

  • β = 88.66 (3)°

  • γ = 70.97 (3)°

  • V = 511.0 (3) Å3

  • Z = 1

  • Mo Kα radiation

  • μ = 0.92 mm−1

  • T = 293 K

  • 0.20 × 0.18 × 0.15 mm
Data collection

  • Bruker SMART APEXII diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.781, Tmax = 0.781

  • 5086 measured reflections

  • 2319 independent reflections

  • 1578 reflections with I > 2σ(I)

  • Rint = 0.029
Refinement

  • R[F2 > 2σ(F2)] = 0.035

  • wR(F2) = 0.102

  • S = 1.01

  • 2319 reflections

  • 149 parameters

  • 5 restraints

  • H-atom parameters constrained

  • Δρmax = 0.59 e Å−3

  • Δρmin = −0.73 e Å−3

Table 1
Selected bond lengths (Å)

Co1—O1 2.153 (2)
Co1—O1W 2.064 (2)
Co1—N2 2.123 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A D⋯A D—H⋯A
N1—H1⋯O2Wi 0.86 1.96 2.786 (4) 160
O3—H3⋯O2 0.85 1.63 2.471 (3) 171
O1W—H1W⋯O4ii 0.85 1.86 2.708 (3) 173
O1W—H2W⋯O3iii 0.85 1.94 2.763 (3) 161
O2W—H3W⋯O1 0.85 2.33 3.077 (4) 147
O2W—H3W⋯O3W 0.85 2.44 3.091 (3) 134
O2W—H4W⋯O2Wiv 0.85 2.04 2.883 (6) 172
O2W—H7W⋯O4v 0.85 2.35 3.120 (4) 151
O3W—H5W⋯O2vi 0.85 2.37 3.040 (2) 136
O3W—H6W⋯O1 0.85 2.26 3.031 (2) 151
O3W—H6W⋯O2 0.85 2.43 3.040 (2) 129
Symmetry codes: (i) x, y, z+1; (ii) x+1, y-1, z; (iii) -x+1, -y+1, -z+1; (iv) -x, -y+1, -z; (v) -x, -y+1, -z+1; (vi) -x+1, -y+1, -z.

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536812008902/xu5468sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536812008902/xu5468Isup2.hkl

checkCIF report


Comment top

Crystal engineering of mental-organic complexes is a very active research field. It is well known that organic ligands play a crucial role in the design and construction of desirable frameworks. In recent years, multifunctional ligands containing N– and O-donors have attracted great attention due to the fact that they may induce diversity in the coordination modes and interesting properties. In our previous work, we have done a lot of research on the design and synthesis of new compounds built from the imidazole derivatives (Fan et al., 2010; Li et al., 2011; He et al., 2010; Song et al., 2010; Yan et al., 2010). To continue our study, we report here the structure of the title Co(II) complex.

As illustrated in Fig. 1, The CoII ion adopts a slightly distorted octahedral geometry, with two N,O-bidentate ligands ([Co—O = 2.155 (3) Å and Co—N = 2.128 (2) Å) from the imidazoledicarboxylic group at the equatorial positions, the other two oxygen atoms (Co—O = 2.060 (2) Å) from two water molecules occupied the axial position. In the crystal structure, the complex molecules and solvent molecules are linked by O—H···O and N—H···O hydrogen bonds, forming the final three-dimensional supra-molecular network. A lattice water molecule is located on an inversion center, and one H atom of another water molecule was split into two positions with half occupancy.

Related literature top

For related metal complexes with imidazole-4,5-dicarboxylate ligands, see: Fan et al. (2010); Li et al. (2011); Yan et al. (2010); Song et al. (2010); He et al. (2010).

Experimental top

A mixture of Co(NO3)2.6H2O (0.25 mmol, 0.07 g) and 2-ethyl-1H-imidazole-4,5-dicarboxylic acid (0.5 mmol, 0.09 g) in 10 ml of water solution was sealed in an autoclave equipped with a Teflon liner (25 ml) and then heated at 393 K for 2 d. Red crystals were obtained by slow evaporation of the solvent at room temperature with the yeild of 32% based on Co.

Refinement top

H atoms of the water molecule were located in a difference Fourier map and refined as riding with an O—H distance restraint of 0.82 (1) Å, with Uiso(H) = 1.5Ueq(O). The H···H distances within the water molecules were restraint to 1.30 (1) Å. Carboxyl H atoms were located in a difference map but were refined as riding on the parent O atoms with O—H = 0.82 Å and Uiso(H) = 1.5 Ueq(O). Carbon and nitrogen bound H atoms were placed at calculated positions and were treated as riding on the parent C or N atoms with C—H = 0.96 (methyl), 0.97 (methylene) and N—H = 0.86 Å, Uiso(H) = 1.2 or 1.5Ueq(C,N). The O3w is located on an inversion center, its H atoms were equally disordered over two positions. One of H atoms of O2w water molecules is also equally disordered over two sites.

Structure description top

Crystal engineering of mental-organic complexes is a very active research field. It is well known that organic ligands play a crucial role in the design and construction of desirable frameworks. In recent years, multifunctional ligands containing N– and O-donors have attracted great attention due to the fact that they may induce diversity in the coordination modes and interesting properties. In our previous work, we have done a lot of research on the design and synthesis of new compounds built from the imidazole derivatives (Fan et al., 2010; Li et al., 2011; He et al., 2010; Song et al., 2010; Yan et al., 2010). To continue our study, we report here the structure of the title Co(II) complex.

As illustrated in Fig. 1, The CoII ion adopts a slightly distorted octahedral geometry, with two N,O-bidentate ligands ([Co—O = 2.155 (3) Å and Co—N = 2.128 (2) Å) from the imidazoledicarboxylic group at the equatorial positions, the other two oxygen atoms (Co—O = 2.060 (2) Å) from two water molecules occupied the axial position. In the crystal structure, the complex molecules and solvent molecules are linked by O—H···O and N—H···O hydrogen bonds, forming the final three-dimensional supra-molecular network. A lattice water molecule is located on an inversion center, and one H atom of another water molecule was split into two positions with half occupancy.

For related metal complexes with imidazole-4,5-dicarboxylate ligands, see: Fan et al. (2010); Li et al. (2011); Yan et al. (2010); Song et al. (2010); He et al. (2010).

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The structure of the title compound, showing the atomic numbering scheme. Non-H atoms are shown with 30% probability displacement ellipsoids. (symmetry codes: i = 1-x, -y, 1-z).
Diaquabis(5-carboxy-2-ethyl-1H-imidazole-4-carboxylato- κ2N3,O4)cobalt(II) trihydrate top
Crystal data top
[Co(C7H7N2O4)2(H2O)2]·3H2OZ = 1
Mr = 515.30F(000) = 267
Triclinic, P1Dx = 1.675 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.1615 (14) ÅCell parameters from 7174 reflections
b = 8.8729 (18) Åθ = 2.4–28.4°
c = 9.3815 (19) ŵ = 0.92 mm−1
α = 66.06 (3)°T = 293 K
β = 88.66 (3)°Block, red
γ = 70.97 (3)°0.20 × 0.18 × 0.15 mm
V = 511.0 (3) Å3
Data collection top
Bruker SMART APEXII
diffractometer		2319 independent reflections
Radiation source: fine-focus sealed tube1578 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)		h = −8→9
Tmin = 0.781, Tmax = 0.781k = −11→11
5086 measured reflectionsl = −12→12
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.020P)2 + 1.1P]
where P = (Fo2 + 2Fc2)/3
2319 reflections(Δ/σ)max < 0.001
149 parametersΔρmax = 0.59 e Å−3
5 restraintsΔρmin = −0.73 e Å−3
Crystal data top
[Co(C7H7N2O4)2(H2O)2]·3H2Oγ = 70.97 (3)°
Mr = 515.30V = 511.0 (3) Å3
Triclinic, P1Z = 1
a = 7.1615 (14) ÅMo Kα radiation
b = 8.8729 (18) ŵ = 0.92 mm−1
c = 9.3815 (19) ÅT = 293 K
α = 66.06 (3)°0.20 × 0.18 × 0.15 mm
β = 88.66 (3)°
Data collection top
Bruker SMART APEXII
diffractometer		2319 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2001)		1578 reflections with I > 2σ(I)
Tmin = 0.781, Tmax = 0.781Rint = 0.029
5086 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0355 restraints
wR(F2) = 0.102H-atom parameters constrained
S = 1.01Δρmax = 0.59 e Å−3
2319 reflectionsΔρmin = −0.73 e Å−3
149 parameters
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*/UeqOcc. (<1)
Co10.50000.00000.50000.02833 (18)
N10.2254 (4)0.2967 (3)0.7643 (3)0.0306 (6)
H10.17760.31830.84170.037*
N20.3637 (4)0.1497 (3)0.6265 (3)0.0265 (5)
O10.4459 (3)0.2642 (3)0.3267 (3)0.0350 (5)
O20.3296 (4)0.5449 (3)0.2860 (3)0.0446 (6)
O30.1803 (4)0.7116 (3)0.4415 (3)0.0431 (6)
H30.22240.64870.39110.065*
O40.0657 (4)0.6633 (3)0.6723 (3)0.0439 (6)
O1W0.7752 (3)−0.0183 (3)0.5820 (3)0.0461 (7)
H1W0.8718−0.11400.60440.069*
H2W0.81180.06890.56460.069*
C10.3196 (4)0.3266 (4)0.5348 (4)0.0264 (6)
C20.2335 (4)0.4198 (4)0.6198 (4)0.0276 (6)
C30.3052 (4)0.1352 (4)0.7653 (4)0.0287 (7)
C40.3683 (5)0.3806 (4)0.3732 (4)0.0304 (7)
C50.1529 (5)0.6106 (4)0.5789 (4)0.0322 (7)
C60.3153 (5)−0.0299 (4)0.9003 (4)0.0359 (7)
H6A0.2973−0.00900.99430.043*
H6B0.4462−0.11740.91660.043*
C70.1579 (7)−0.1010 (6)0.8754 (5)0.0565 (11)
H7A0.0285−0.01250.85370.085*
H7B0.1633−0.20300.96860.085*
H7C0.1827−0.13230.78830.085*
O2W0.1678 (5)0.3395 (5)0.0422 (4)0.0726 (10)
H3W0.26200.34800.08850.109*
H4W0.06940.43550.00840.109*0.50
H7W0.07300.33660.09830.109*0.50
O3W0.50000.50000.00000.282 (8)
H5W0.59350.4424−0.03520.423*0.50
H6W0.51550.44870.09980.423*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0327 (3)0.0212 (3)0.0335 (4)−0.0056 (2)0.0051 (3)−0.0167 (3)
N10.0328 (14)0.0297 (14)0.0347 (15)−0.0067 (11)0.0064 (12)−0.0222 (12)
N20.0278 (12)0.0202 (12)0.0323 (14)−0.0048 (10)0.0029 (11)−0.0143 (11)
O10.0459 (13)0.0260 (12)0.0322 (12)−0.0083 (10)0.0097 (11)−0.0149 (10)
O20.0673 (17)0.0246 (12)0.0383 (14)−0.0143 (12)0.0134 (13)−0.0113 (11)
O30.0565 (15)0.0228 (12)0.0521 (16)−0.0100 (11)0.0074 (13)−0.0207 (12)
O40.0479 (14)0.0309 (13)0.0554 (16)−0.0031 (11)0.0060 (12)−0.0289 (12)
O1W0.0354 (13)0.0282 (13)0.081 (2)−0.0065 (10)−0.0024 (13)−0.0316 (13)
C10.0268 (14)0.0211 (14)0.0332 (16)−0.0069 (12)0.0025 (13)−0.0144 (13)
C20.0261 (14)0.0222 (15)0.0346 (17)−0.0057 (12)0.0007 (13)−0.0141 (13)
C30.0279 (15)0.0267 (16)0.0335 (17)−0.0065 (12)0.0017 (14)−0.0168 (14)
C40.0305 (16)0.0252 (16)0.0348 (17)−0.0075 (13)0.0022 (14)−0.0136 (14)
C50.0310 (16)0.0248 (17)0.0439 (19)−0.0053 (13)−0.0010 (15)−0.0207 (16)
C60.0412 (18)0.0315 (17)0.0328 (17)−0.0113 (15)0.0043 (15)−0.0125 (15)
C70.071 (3)0.052 (3)0.051 (2)−0.034 (2)0.006 (2)−0.017 (2)
O2W0.0621 (19)0.105 (3)0.060 (2)−0.0130 (18)0.0094 (16)−0.057 (2)
O3W0.408 (19)0.198 (11)0.139 (9)−0.010 (11)0.100 (11)−0.052 (8)
Geometric parameters (Å, º) top
Co1—O12.153 (2)O1W—H2W0.8499
Co1—O1i2.153 (2)C1—C21.371 (4)
Co1—O1Wi2.064 (2)C1—C41.464 (4)
Co1—O1W2.064 (2)C2—C51.481 (4)
Co1—N22.123 (2)C3—C61.478 (4)
Co1—N2i2.123 (2)C6—C71.523 (5)
N1—C31.355 (4)C6—H6A0.9700
N1—C21.367 (4)C6—H6B0.9700
N1—H10.8600C7—H7A0.9600
N2—C31.327 (4)C7—H7B0.9600
N2—C11.377 (4)C7—H7C0.9600
O1—C41.244 (3)O2W—H3W0.8500
O2—C41.284 (4)O2W—H4W0.8500
O3—C51.292 (4)O2W—H7W0.8500
O3—H30.8500O3W—H5W0.8500
O4—C51.222 (4)O3W—H6W0.8500
O1W—H1W0.8500
O1Wi—Co1—O1W180.0N1—C2—C1105.4 (3)
O1Wi—Co1—N290.68 (9)N1—C2—C5122.2 (3)
O1W—Co1—N289.32 (9)C1—C2—C5132.4 (3)
O1Wi—Co1—N2i89.32 (9)N2—C3—N1109.9 (3)
O1W—Co1—N2i90.68 (9)N2—C3—C6126.0 (3)
N2—Co1—N2i180.00 (9)N1—C3—C6124.1 (3)
O1Wi—Co1—O188.57 (10)O1—C4—O2122.9 (3)
O1W—Co1—O191.43 (10)O1—C4—C1118.1 (3)
N2—Co1—O178.28 (9)O2—C4—C1119.0 (3)
N2i—Co1—O1101.72 (9)O4—C5—O3124.3 (3)
O1Wi—Co1—O1i91.43 (10)O4—C5—C2120.1 (3)
O1W—Co1—O1i88.57 (10)O3—C5—C2115.7 (3)
N2—Co1—O1i101.72 (9)C3—C6—C7112.2 (3)
N2i—Co1—O1i78.28 (9)C3—C6—H6A109.2
O1—Co1—O1i180.0C7—C6—H6A109.2
C3—N1—C2108.7 (3)C3—C6—H6B109.2
C3—N1—H1125.6C7—C6—H6B109.2
C2—N1—H1125.6H6A—C6—H6B107.9
C3—N2—C1106.5 (2)C6—C7—H7A109.5
C3—N2—Co1142.7 (2)C6—C7—H7B109.5
C1—N2—Co1110.81 (19)H7A—C7—H7B109.5
C4—O1—Co1114.8 (2)C6—C7—H7C109.5
C5—O3—H3107.5H7A—C7—H7C109.5
Co1—O1W—H1W118.0H7B—C7—H7C109.5
Co1—O1W—H2W124.7H3W—O2W—H4W110.3
H1W—O1W—H2W113.4H3W—O2W—H7W109.4
C2—C1—N2109.5 (3)H4W—O2W—H7W66.5
C2—C1—C4132.4 (3)H5W—O3W—H6W109.4
N2—C1—C4118.0 (2)
O1Wi—Co1—N2—C391.3 (4)C4—C1—C2—N1179.5 (3)
O1W—Co1—N2—C3−88.7 (4)N2—C1—C2—C5−178.0 (3)
N2i—Co1—N2—C3−95 (100)C4—C1—C2—C51.8 (6)
O1—Co1—N2—C3179.7 (4)C1—N2—C3—N10.1 (3)
O1i—Co1—N2—C3−0.3 (4)Co1—N2—C3—N1179.4 (2)
O1Wi—Co1—N2—C1−89.5 (2)C1—N2—C3—C6177.5 (3)
O1W—Co1—N2—C190.5 (2)Co1—N2—C3—C6−3.2 (6)
N2i—Co1—N2—C184 (100)C2—N1—C3—N2−0.3 (3)
O1—Co1—N2—C1−1.06 (19)C2—N1—C3—C6−177.7 (3)
O1i—Co1—N2—C1178.94 (19)Co1—O1—C4—O2178.6 (2)
O1Wi—Co1—O1—C492.4 (2)Co1—O1—C4—C1−1.4 (4)
O1W—Co1—O1—C4−87.6 (2)C2—C1—C4—O1−179.3 (3)
N2—Co1—O1—C41.4 (2)N2—C1—C4—O10.4 (4)
N2i—Co1—O1—C4−178.6 (2)C2—C1—C4—O20.7 (5)
O1i—Co1—O1—C4−137 (100)N2—C1—C4—O2−179.5 (3)
C3—N2—C1—C20.1 (3)N1—C2—C5—O4−4.3 (5)
Co1—N2—C1—C2−179.5 (2)C1—C2—C5—O4173.2 (3)
C3—N2—C1—C4−179.7 (3)N1—C2—C5—O3176.3 (3)
Co1—N2—C1—C40.8 (3)C1—C2—C5—O3−6.3 (5)
C3—N1—C2—C10.3 (3)N2—C3—C6—C7−73.9 (4)
C3—N1—C2—C5178.3 (3)N1—C3—C6—C7103.1 (4)
N2—C1—C2—N1−0.2 (3)
Symmetry code: (i) −x+1, −y, −z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O2Wii0.861.962.786 (4)160
O3—H3···O20.851.632.471 (3)171
O1W—H1W···O4iii0.851.862.708 (3)173
O1W—H2W···O3iv0.851.942.763 (3)161
O2W—H3W···O10.852.333.077 (4)147
O2W—H3W···O3W0.852.443.091 (3)134
O2W—H4W···O2Wv0.852.042.883 (6)172
O2W—H7W···O4vi0.852.353.120 (4)151
O3W—H5W···O2vii0.852.373.040 (2)136
O3W—H6W···O10.852.263.031 (2)151
O3W—H6W···O20.852.433.040 (2)129
Symmetry codes: (ii) x, y, z+1; (iii) x+1, y−1, z; (iv) −x+1, −y+1, −z+1; (v) −x, −y+1, −z; (vi) −x, −y+1, −z+1; (vii) −x+1, −y+1, −z.

Experimental details

Crystal data
Chemical formula[Co(C7H7N2O4)2(H2O)2]·3H2O
Mr515.30
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)7.1615 (14), 8.8729 (18), 9.3815 (19)
α, β, γ (°)66.06 (3), 88.66 (3), 70.97 (3)
V (Å3)511.0 (3)
Z1
Radiation typeMo Kα
µ (mm−1)0.92
Crystal size (mm)0.20 × 0.18 × 0.15
Data collection
DiffractometerBruker SMART APEXII
Absorption correctionMulti-scan
(SADABS; Bruker, 2001)
Tmin, Tmax0.781, 0.781
No. of measured, independent and
observed [I > 2σ(I)] reflections		5086, 2319, 1578
Rint0.029
(sin θ/λ)max (Å−1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.035, 0.102, 1.01
No. of reflections2319
No. of parameters149
No. of restraints5
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å−3)0.59, −0.73

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top
Co1—O12.153 (2)Co1—N22.123 (2)
Co1—O1W2.064 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O2Wi0.861.962.786 (4)160.0
O3—H3···O20.851.632.471 (3)170.6
O1W—H1W···O4ii0.851.862.708 (3)172.9
O1W—H2W···O3iii0.851.942.763 (3)161.3
O2W—H3W···O10.852.333.077 (4)146.8
O2W—H3W···O3W0.852.443.091 (3)134.2
O2W—H4W···O2Wiv0.852.042.883 (6)172.4
O2W—H7W···O4v0.852.353.120 (4)151.0
O3W—H5W···O2vi0.852.373.040 (2)136.2
O3W—H6W···O10.852.263.031 (2)150.7
O3W—H6W···O20.852.433.040 (2)129.2
Symmetry codes: (i) x, y, z+1; (ii) x+1, y−1, z; (iii) −x+1, −y+1, −z+1; (iv) −x, −y+1, −z; (v) −x, −y+1, −z+1; (vi) −x+1, −y+1, −z.
 

Acknowledgements

The work was supported by the Nonprofit Industry Foundation of the National Ocean Administration of China (grant No. 2000905021), the Guangdong Chinese Academy of Science Comprehensive Strategic Cooperation Project (grant No. 2009B091300121) and Guangdong Natural Science Fundation (No. 9252408801000002).

References

First citationBruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
 First citationBruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.  Google Scholar
 First citationFan, R.-Z., Li, S.-J., Song, W.-D., Miao, D.-L. & Hu, S.-W. (2010). Acta Cryst. E66, m897–m898.  Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
 First citationHe, L.-Z., Li, S.-J., Song, W.-D. & Miao, D.-L. (2010). Acta Cryst. E66, m896.  Web of Science CrossRef IUCr Journals Google Scholar
 First citationLi, S.-J., Ma, X.-T., Song, W.-D., Li, X.-F. & Liu, J.-H. (2011). Acta Cryst. E67, m295–m296.  Web of Science CSD CrossRef IUCr Journals Google Scholar
 First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals Google Scholar
 First citationSong, W.-D., Yan, J.-B., Li, S.-J., Miao, D.-L. & Li, X.-F. (2010). Acta Cryst. E66, m53.  Web of Science CSD CrossRef IUCr Journals Google Scholar
 First citationYan, J.-B., Li, S.-J., Song, W.-D., Wang, H. & Miao, D.-L. (2010). Acta Cryst. E66, m99.  Web of Science CSD CrossRef IUCr Journals Google Scholar

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ISSN: 2056-9890
Volume 68| Part 4| April 2012| Pages m373-m374
doi:10.1107/S1600536812008902
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