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

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ISSN: 2056-9890

Tetra­aqua­bis­­[3-(pyridin-4-yl)benzoato-κN]cobalt(II)

aDepartment of Environmental and Municipal Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou 450011, People's Republic of China
*Correspondence e-mail: wanghairong@ncwu.edu.cn

(Received 23 September 2011; accepted 4 November 2011; online 12 November 2011)

In the title compound, [Co(C12H8NO2)2(H2O)4], the Co atom lies on a twofold rotation axis and has an N2O4 octa­hedral coordination environment formed by four O atoms of water mol­ecules in the equatorial plane and two apical N atoms of pyridine groups. An intricate three-dimensional supra­molecular network is formed by multiple O—H⋯O hydrogen bonds between the coordinated water mol­ecules and the uncoordinated carboxyl­ate groups.

Related literature

For the design of metal-organic complexes, see: Ruben et al. (2003[Ruben, M., Breuning, E., Barboiu, M., Gisselbrecht, J.-P. & Lehn, J.-M. (2003). Chem. Eur. J. 9, 291-299.]). For pyridyl-multicarboxyl­ate-metal frameworks, see: Huang et al. (2007[Huang, Y., Wu, B., Yuan, D., Xu, Y., Jiang, F. & Hong, M. (2007). Inorg. Chem. 46, 1171-1176.]). For similar pyridyl­benzoate complexes, see: Luo et al. (2007[Luo, J., Zhao, Y., Xu, H., Kinibrugh, T. L., Yang, D., Timofeeva, T. V., Daemen, L. L., Zhang, J., Bao, W., Thompson, J. D. & Currier, R. P. (2007). Inorg. Chem. 46, 9021-9023.]). For self-effacement of carboxyl­ate groups in coordination chemistry, see: Lu et al. (2008[Lu, W. G., Jiang, L., Feng, X. L. & Lu, T. B. (2008). Cryst. Growth Des. 8, 986-994.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(C12H8NO2)2(H2O)4]

  • Mr = 527.38

  • Monoclinic, C 2/c

  • a = 24.642 (10) Å

  • b = 7.128 (3) Å

  • c = 13.822 (6) Å

  • β = 112.660 (7)°

  • V = 2240.4 (16) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 0.82 mm−1

  • T = 296 K

  • 0.27 × 0.21 × 0.17 mm

Data collection
  • Siemens SMART CCD diffractometer

  • 4423 measured reflections

  • 1974 independent reflections

  • 1499 reflections with I > 2σ(I)

  • Rint = 0.043

Refinement
  • R[F2 > 2σ(F2)] = 0.049

  • wR(F2) = 0.131

  • S = 1.02

  • 1974 reflections

  • 171 parameters

  • 4 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • Δρmax = 0.63 e Å−3

  • Δρmin = −0.43 e Å−3

Table 1
Selected geometric parameters (Å, °)

Co1—O1 2.098 (3)
Co1—O2 2.117 (3)
Co1—N1 2.148 (3)
O1—Co1—O1i 85.18 (15)
O1—Co1—O2 90.11 (11)
O1i—Co1—O2 175.22 (10)
O2i—Co1—O2 94.61 (15)
O1—Co1—N1 90.43 (10)
O1i—Co1—N1 92.54 (10)
O2i—Co1—N1 88.98 (10)
O2—Co1—N1 88.28 (10)
O2—Co1—N1i 88.98 (10)
N1—Co1—N1i 175.97 (15)
Symmetry code: (i) [-x+1, y, -z+{\script{1\over 2}}].

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O1—H1A⋯O3ii 0.84 (1) 1.89 (2) 2.692 (4) 159 (4)
O2—H2A⋯O3ii 0.84 (1) 1.94 (2) 2.741 (4) 160 (4)
O1—H1B⋯O4iii 0.84 (1) 1.91 (1) 2.743 (4) 177 (4)
O2—H2B⋯O4iv 0.84 (1) 1.89 (1) 2.714 (4) 172 (4)
Symmetry codes: (ii) [-x+{\script{1\over 2}}, -y+{\script{1\over 2}}, -z]; (iii) [x+{\script{1\over 2}}, y-{\script{1\over 2}}, z]; (iv) [x+{\script{1\over 2}}, y+{\script{1\over 2}}, z].

Data collection: SMART (Siemens, 1996[Siemens (1996). SMART. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Siemens, 1994[Siemens (1994). SAINT. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.

Supporting information


Comment top

The synthesis and exploration of multifunctional metal-organic complexes is a current topic of chemical research (M. Ruben, et al., 2003). Pyridyl-containing multi-carboxylic acids, a kind of gracious multifunctional spacers, have been widely used to construct various extended metal-organic frameworks with attracting properties (Y. Huang, et al., 2007). Pyridylbenzoate ligands are typical unsymmetrical spacers, but up to now their coordination chemistry has been discussed uncommonly. From our best knowledge, only one coordination compound of 3-(pyridin-4-yl)benzoic acid (PBC) of pyridylbenzoate family was synthesized and characterized up to now (J. Luo, et al., 2007). Herein we report a new Co(II) complex with PBC, namely, [Co(PBC)2(H2O)4] (1).

As showed in Fig. 1, (1) is a mononuclear complex with a twofold axis passing through the Co(II) center along b axis and equally splitting the whole complex molecule. In (1), the Co(II) center is ligated by four O atoms of coordinated water molecules in the equatorial plane, whereas two PBC act as monodentate N-donating ligands with their pyridyl nitrogen atoms occupying the axial positions. Thus the cobalt(II) ion is six-coordinated and has octahedral coordination geometry. The bond distances Co—O and Co—N range from 2.098 (3) to 2.148 (3) Å, while the in-plane and axis-transition angles are 175.22 (10) and 175.97 (15) °, respectively, indicating a slight distortion of the octahedral coordination sphere around the Co(II) center.

Owing to the self-effacement of the versatile carboxyl groups in coordination chemistry (W. G. Lu, et al., 2008), the potential multifunctional PBC ligands in (1) act as terminal ligand only, rather than bridging one, very dissimilar to that in literature structure (J. Luo, et al., 2007). Further aggregation of monomers (1) is performed by the multiple hydrogen bonds between the coordinated water molecules (as donors) and the uncoordinated carboxylate groups (as acceptors) (Table 1). Hydrogen-bonding system among monomers (1) is rather complicated: each coordination water molecule forms two O—H···O hydrogen bonds with carboxylate groups of neighbouring complex molecules, while every carboxylate group of PBC forms three hydrogen bonds. Consequently, every monomer acts as a novel six-connected supramolecular synthon to connect with six adjacent monomers. For example, as shown in Fig. 2, the O4 of the carboxylate group of PBC ligates to two water molecules from two neighboring monomers, and as a result, monomers (1) are regularly arrayed in the ab<ι> plane and linked into 2D layers by strong hydrogen bonding (O1···O4iii, 2.743 (4) Å; O2···O4, 2.714 (4) Å). The layer structure is stabilized by forceful face-to-face π···π stacking interactions between adjacent benzoate and pyridyl groups of PBC with a centroid to centroid distance of 3.60 (1) Å. Intriguingly, the dihedral angle between benzoate and pyridyl groups in PBC is equal to 26.9 (0) ° to meet the formation of hydrogen bonds. The layers are further bound together to create the 3D supramolecular architecture by hydrogen bonds between the O3 atom of the carboxylate group of PBC and two water molecules in the adjacent complex molecule.

Related literature top

For the design of metal-organic complexes, see: Ruben et al. (2003). For pyridyl-multicarboxylicate-metal frameworks, see: Huang et al. (2007). For similar pyridylbenzoate complexes, see: Luo et al. (2007). For self-effacement of carboxylate groups in coordination chemistry, see: Lu et al. (2008).

Experimental top

The title compound, (1), was prepared according to the following process. A mixture of Co(NO3)2.6H2O (0.029 g, 0.1 mmol), PBC (0.040 g, 0.2 mmol) and deionized water (10 ml) was adjusted to the pH value about 7 by adding 0.1 M sodium hydroxide solution and then sealed into a 25 ml Teflon-lined stainless autoclave. The autoclave was heated at 160 °C for 3 days. After cooling to room temperature gradually, dark-red block crystals being characterized as the previously reported complex (J. Luo, et al., 2007) were obtained in 30% yield (based on Co). Allowing the red filtrate to evaporate slowly at ambient temperature for two months, pink crystals of (1) suitable for X-ray analysis were obtained in 58% yield (based on Co).

Refinement top

The H atoms of water were located from the difference Fourier maps and included in the final refinement by using geometrical restrains, while the other hydrogen atom positions were generated geometrically and these H atoms were allowed to ride on their parent atoms.

Structure description top

The synthesis and exploration of multifunctional metal-organic complexes is a current topic of chemical research (M. Ruben, et al., 2003). Pyridyl-containing multi-carboxylic acids, a kind of gracious multifunctional spacers, have been widely used to construct various extended metal-organic frameworks with attracting properties (Y. Huang, et al., 2007). Pyridylbenzoate ligands are typical unsymmetrical spacers, but up to now their coordination chemistry has been discussed uncommonly. From our best knowledge, only one coordination compound of 3-(pyridin-4-yl)benzoic acid (PBC) of pyridylbenzoate family was synthesized and characterized up to now (J. Luo, et al., 2007). Herein we report a new Co(II) complex with PBC, namely, [Co(PBC)2(H2O)4] (1).

As showed in Fig. 1, (1) is a mononuclear complex with a twofold axis passing through the Co(II) center along b axis and equally splitting the whole complex molecule. In (1), the Co(II) center is ligated by four O atoms of coordinated water molecules in the equatorial plane, whereas two PBC act as monodentate N-donating ligands with their pyridyl nitrogen atoms occupying the axial positions. Thus the cobalt(II) ion is six-coordinated and has octahedral coordination geometry. The bond distances Co—O and Co—N range from 2.098 (3) to 2.148 (3) Å, while the in-plane and axis-transition angles are 175.22 (10) and 175.97 (15) °, respectively, indicating a slight distortion of the octahedral coordination sphere around the Co(II) center.

Owing to the self-effacement of the versatile carboxyl groups in coordination chemistry (W. G. Lu, et al., 2008), the potential multifunctional PBC ligands in (1) act as terminal ligand only, rather than bridging one, very dissimilar to that in literature structure (J. Luo, et al., 2007). Further aggregation of monomers (1) is performed by the multiple hydrogen bonds between the coordinated water molecules (as donors) and the uncoordinated carboxylate groups (as acceptors) (Table 1). Hydrogen-bonding system among monomers (1) is rather complicated: each coordination water molecule forms two O—H···O hydrogen bonds with carboxylate groups of neighbouring complex molecules, while every carboxylate group of PBC forms three hydrogen bonds. Consequently, every monomer acts as a novel six-connected supramolecular synthon to connect with six adjacent monomers. For example, as shown in Fig. 2, the O4 of the carboxylate group of PBC ligates to two water molecules from two neighboring monomers, and as a result, monomers (1) are regularly arrayed in the ab<ι> plane and linked into 2D layers by strong hydrogen bonding (O1···O4iii, 2.743 (4) Å; O2···O4, 2.714 (4) Å). The layer structure is stabilized by forceful face-to-face π···π stacking interactions between adjacent benzoate and pyridyl groups of PBC with a centroid to centroid distance of 3.60 (1) Å. Intriguingly, the dihedral angle between benzoate and pyridyl groups in PBC is equal to 26.9 (0) ° to meet the formation of hydrogen bonds. The layers are further bound together to create the 3D supramolecular architecture by hydrogen bonds between the O3 atom of the carboxylate group of PBC and two water molecules in the adjacent complex molecule.

For the design of metal-organic complexes, see: Ruben et al. (2003). For pyridyl-multicarboxylicate-metal frameworks, see: Huang et al. (2007). For similar pyridylbenzoate complexes, see: Luo et al. (2007). For self-effacement of carboxylate groups in coordination chemistry, see: Lu et al. (2008).

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: SAINT (Siemens, 1994); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. ORTEP diagram of (1) with atom numbering scheme (30% probability ellipsoids for all non-hydrogen atoms). Symmetry code: (i) -x + 1, y, -z + 1/2.
[Figure 2] Fig. 2. View of regular arrangement of molecules (1) directed by strong hydrogen bonding to form two-dimensional layers and face-to-face π···π stacking interactions between adjacent benzoate and pyridyl groups of PBC. Symmetry codes: (i) -x + 1, y, -z + 1/2; (ii) -x + 1/2, -y + 1/2, -z; (iii) x + 1/2, y - 1/2, z; (iiii) x + 1/2, y + 1/2, z.
Tetraaquabis[3-(pyridin-4-yl)benzoato-κN]cobalt(II) top
Crystal data top
[Co(C12H8NO2)2(H2O)4]F(000) = 1092
Mr = 527.38Dx = 1.564 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 981 reflections
a = 24.642 (10) Åθ = 3.0–21.3°
b = 7.128 (3) ŵ = 0.82 mm1
c = 13.822 (6) ÅT = 296 K
β = 112.660 (7)°Block, red
V = 2240.4 (16) Å30.27 × 0.21 × 0.17 mm
Z = 4
Data collection top
Siemens SMART CCD
diffractometer
1499 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.043
Graphite monochromatorθmax = 25.0°, θmin = 1.8°
ω scanh = 2329
4423 measured reflectionsk = 88
1974 independent reflectionsl = 1416
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)] = 0.049Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0755P)2]
where P = (Fo2 + 2Fc2)/3
1974 reflections(Δ/σ)max < 0.001
171 parametersΔρmax = 0.63 e Å3
4 restraintsΔρmin = 0.43 e Å3
Crystal data top
[Co(C12H8NO2)2(H2O)4]V = 2240.4 (16) Å3
Mr = 527.38Z = 4
Monoclinic, C2/cMo Kα radiation
a = 24.642 (10) ŵ = 0.82 mm1
b = 7.128 (3) ÅT = 296 K
c = 13.822 (6) Å0.27 × 0.21 × 0.17 mm
β = 112.660 (7)°
Data collection top
Siemens SMART CCD
diffractometer
1499 reflections with I > 2σ(I)
4423 measured reflectionsRint = 0.043
1974 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0494 restraints
wR(F2) = 0.131H atoms treated by a mixture of independent and constrained refinement
S = 1.02Δρmax = 0.63 e Å3
1974 reflectionsΔρmin = 0.43 e Å3
171 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*/Ueq
Co10.50000.30197 (9)0.25000.0294 (3)
O10.46997 (11)0.0853 (4)0.13933 (19)0.0381 (6)
O20.46824 (11)0.5033 (4)0.1285 (2)0.0407 (6)
O30.09455 (11)0.2256 (4)0.0359 (2)0.0515 (8)
O40.03868 (11)0.2931 (4)0.1240 (2)0.0455 (7)
N10.41603 (12)0.3126 (4)0.2633 (2)0.0322 (7)
C10.08769 (15)0.2741 (5)0.1173 (3)0.0355 (9)
C20.14247 (15)0.3156 (5)0.2136 (3)0.0306 (8)
C30.13890 (16)0.3628 (5)0.3077 (3)0.0383 (9)
H30.10170.36890.31340.046*
C40.18993 (16)0.4014 (6)0.3940 (3)0.0404 (9)
H40.18760.43540.45870.049*
C50.24431 (15)0.3905 (5)0.3862 (3)0.0365 (8)
H50.27900.41650.44590.044*
C60.24867 (14)0.3419 (5)0.2920 (3)0.0297 (8)
C70.19680 (14)0.3043 (5)0.2059 (3)0.0302 (8)
H70.19880.27030.14090.036*
C80.30666 (14)0.3304 (5)0.2826 (3)0.0300 (8)
C90.35800 (15)0.2917 (5)0.3676 (3)0.0342 (8)
H90.35690.26980.43460.041*
C100.41091 (15)0.2848 (5)0.3551 (3)0.0347 (8)
H100.44560.25900.41490.042*
C110.36609 (15)0.3493 (5)0.1809 (3)0.0355 (9)
H110.36830.36880.11440.043*
C120.31186 (15)0.3603 (5)0.1876 (3)0.0364 (9)
H120.27790.38840.12690.044*
H1A0.4545 (17)0.127 (6)0.0779 (15)0.055*
H1B0.4919 (15)0.001 (4)0.136 (3)0.055*
H2B0.4916 (15)0.591 (4)0.133 (3)0.055*
H2A0.4530 (17)0.448 (6)0.0706 (18)0.055*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0181 (4)0.0332 (4)0.0371 (4)0.0000.0107 (3)0.000
O10.0348 (15)0.0390 (16)0.0428 (14)0.0036 (12)0.0175 (12)0.0014 (12)
O20.0293 (14)0.0402 (17)0.0484 (15)0.0077 (11)0.0101 (12)0.0059 (13)
O30.0313 (15)0.074 (2)0.0434 (15)0.0003 (13)0.0077 (12)0.0062 (14)
O40.0228 (14)0.0398 (15)0.0731 (19)0.0005 (11)0.0173 (13)0.0009 (13)
N10.0222 (15)0.0333 (17)0.0402 (17)0.0000 (12)0.0110 (13)0.0020 (13)
C10.0241 (19)0.0287 (19)0.051 (2)0.0019 (15)0.0120 (16)0.0076 (17)
C20.0240 (18)0.0275 (18)0.0398 (18)0.0035 (14)0.0118 (15)0.0058 (15)
C30.031 (2)0.043 (2)0.048 (2)0.0082 (16)0.0229 (17)0.0083 (17)
C40.034 (2)0.054 (3)0.0377 (19)0.0040 (18)0.0179 (16)0.0032 (18)
C50.0264 (19)0.043 (2)0.039 (2)0.0014 (16)0.0107 (15)0.0029 (17)
C60.0219 (17)0.0283 (19)0.0401 (19)0.0009 (14)0.0133 (15)0.0010 (15)
C70.0247 (18)0.0315 (19)0.0367 (18)0.0017 (15)0.0146 (15)0.0006 (15)
C80.0210 (17)0.0280 (19)0.0416 (19)0.0007 (14)0.0128 (15)0.0026 (15)
C90.0242 (18)0.047 (2)0.0324 (18)0.0023 (16)0.0114 (15)0.0004 (16)
C100.0222 (18)0.043 (2)0.0361 (19)0.0020 (15)0.0081 (15)0.0005 (16)
C110.0224 (18)0.048 (2)0.0370 (19)0.0006 (15)0.0122 (15)0.0002 (16)
C120.0238 (18)0.044 (2)0.040 (2)0.0017 (16)0.0114 (15)0.0008 (17)
Geometric parameters (Å, º) top
Co1—O12.098 (3)C3—C41.387 (5)
Co1—O1i2.098 (3)C3—H30.9500
Co1—O2i2.117 (3)C4—C51.387 (5)
Co1—O22.117 (3)C4—H40.9500
Co1—N12.148 (3)C5—C61.390 (5)
Co1—N1i2.148 (3)C5—H50.9500
O1—H1A0.840 (10)C6—C71.396 (5)
O1—H1B0.836 (10)C6—C81.487 (5)
O2—H2B0.835 (10)C7—H70.9500
O2—H2A0.840 (10)C8—C91.383 (5)
O3—C11.249 (5)C8—C121.383 (5)
O4—C11.254 (4)C9—C101.381 (5)
N1—C101.337 (4)C9—H90.9500
N1—C111.342 (4)C10—H100.9500
C1—C21.516 (5)C11—C121.377 (5)
C2—C31.378 (5)C11—H110.9500
C2—C71.386 (5)C12—H120.9500
O1—Co1—O1i85.18 (15)C2—C3—C4119.6 (3)
O1—Co1—O2i175.22 (10)C2—C3—H3120.2
O1i—Co1—O2i90.11 (11)C4—C3—H3120.2
O1—Co1—O290.11 (11)C3—C4—C5120.3 (3)
O1i—Co1—O2175.22 (10)C3—C4—H4119.8
O2i—Co1—O294.61 (15)C5—C4—H4119.8
O1—Co1—N190.43 (10)C4—C5—C6120.8 (3)
O1i—Co1—N192.54 (10)C4—C5—H5119.6
O2i—Co1—N188.98 (10)C6—C5—H5119.6
O2—Co1—N188.28 (10)C5—C6—C7118.0 (3)
O1—Co1—N1i92.54 (10)C5—C6—C8121.3 (3)
O1i—Co1—N1i90.43 (10)C7—C6—C8120.6 (3)
O2i—Co1—N1i88.28 (10)C2—C7—C6121.2 (3)
O2—Co1—N1i88.98 (10)C2—C7—H7119.4
N1—Co1—N1i175.97 (15)C6—C7—H7119.4
Co1—O1—H1A112 (3)C9—C8—C12116.6 (3)
Co1—O1—H1B122 (3)C9—C8—C6122.1 (3)
H1A—O1—H1B104 (4)C12—C8—C6121.2 (3)
Co1—O2—H2B114 (3)C10—C9—C8119.9 (3)
Co1—O2—H2A109 (3)C10—C9—H9120.0
H2B—O2—H2A118 (4)C8—C9—H9120.0
C10—N1—C11116.3 (3)N1—C10—C9123.5 (3)
C10—N1—Co1121.5 (2)N1—C10—H10118.2
C11—N1—Co1122.2 (2)C9—C10—H10118.2
O3—C1—O4124.4 (4)N1—C11—C12123.3 (3)
O3—C1—C2117.5 (3)N1—C11—H11118.3
O4—C1—C2118.1 (3)C12—C11—H11118.3
C3—C2—C7120.1 (3)C11—C12—C8120.2 (3)
C3—C2—C1121.1 (3)C11—C12—H12119.9
C7—C2—C1118.8 (3)C8—C12—H12119.9
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O3ii0.84 (1)1.89 (2)2.692 (4)159 (4)
O2—H2A···O3ii0.84 (1)1.94 (2)2.741 (4)160 (4)
O1—H1B···O4iii0.84 (1)1.91 (1)2.743 (4)177 (4)
O2—H2B···O4iv0.84 (1)1.89 (1)2.714 (4)172 (4)
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x+1/2, y1/2, z; (iv) x+1/2, y+1/2, z.

Experimental details

Crystal data
Chemical formula[Co(C12H8NO2)2(H2O)4]
Mr527.38
Crystal system, space groupMonoclinic, C2/c
Temperature (K)296
a, b, c (Å)24.642 (10), 7.128 (3), 13.822 (6)
β (°) 112.660 (7)
V3)2240.4 (16)
Z4
Radiation typeMo Kα
µ (mm1)0.82
Crystal size (mm)0.27 × 0.21 × 0.17
Data collection
DiffractometerSiemens SMART CCD
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
4423, 1974, 1499
Rint0.043
(sin θ/λ)max1)0.594
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.049, 0.131, 1.02
No. of reflections1974
No. of parameters171
No. of restraints4
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.63, 0.43

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1994), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected geometric parameters (Å, º) top
Co1—O12.098 (3)Co1—N12.148 (3)
Co1—O22.117 (3)
O1—Co1—O1i85.18 (15)O1i—Co1—N192.54 (10)
O1—Co1—O290.11 (11)O2i—Co1—N188.98 (10)
O1i—Co1—O2175.22 (10)O2—Co1—N188.28 (10)
O2i—Co1—O294.61 (15)O2—Co1—N1i88.98 (10)
O1—Co1—N190.43 (10)N1—Co1—N1i175.97 (15)
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O3ii0.840 (10)1.891 (19)2.692 (4)159 (4)
O2—H2A···O3ii0.840 (10)1.935 (17)2.741 (4)160 (4)
O1—H1B···O4iii0.836 (10)1.908 (11)2.743 (4)177 (4)
O2—H2B···O4iv0.835 (10)1.885 (12)2.714 (4)172 (4)
Symmetry codes: (ii) x+1/2, y+1/2, z; (iii) x+1/2, y1/2, z; (iv) x+1/2, y+1/2, z.
 

Acknowledgements

This work was supported by the Natural Science Foundation of China.

References

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