Diaqua-bis-(1H-imidazole-4-carboxyl-ato-κ(2)N(3),O)cobalt(II).

In the title compound, [Co(C(4)H(3)N(2)O(2))(2)(H(2)O)(2)], the Co(II) ion is located on a twofold rotation axis and shows a distorted octa-hedral coordination configuration, defined by two N,O-bidentate 1H-imidazole-4-carboxyl-ate ligands in the equatorial plane and two water mol-ecules in the axial positions. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional supra-molecular network. π-π stacking inter-actions between the imidazole rings [centroid-centroid distances = 3.4914 (15) and 3.6167 (15) Å] further stabilize the crystal structure.

Related literature

For related structures, see: Cai et al. (2012 ▶); Gryz et al. (2007 ▶); Haggag (2005 ▶); Shuai et al. (2011 ▶); Starosta & Leciejewicz (2006 ▶); Yin et al. (2009 ▶); Zheng et al. (2011 ▶).

Experimental

Crystal data

[Co(C4H3N2O2)2(H2O)2]

M = 317.13

Orthorhombic,

a = 7.1216 (18) Å

b = 11.780 (3) Å

c = 13.536 (3) Å

V = 1135.6 (5) Å3

Z = 4

Mo Kα radiation

μ = 1.54 mm−1

T = 298 K

0.35 × 0.33 × 0.30 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.614, T max = 0.655

6171 measured reflections

1238 independent reflections

1050 reflections with I > 2σ(I)

R int = 0.024

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.073

S = 1.08

1238 reflections

87 parameters

H-atom parameters constrained

Δρmax = 0.29 e Å−3

Δρmin = −0.25 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶) and PLATON (Spek, 2009 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812037579/hy2579sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812037579/hy2579Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(C4H3N2O2)2(H2O)2]	F(000) = 644
Mr = 317.13	Dx = 1.855 Mg m−3
Orthorhombic, Pccn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ab 2ac	Cell parameters from 2075 reflections
a = 7.1216 (18) Å	θ = 3.0–27.3°
b = 11.780 (3) Å	µ = 1.54 mm−1
c = 13.536 (3) Å	T = 298 K
V = 1135.6 (5) Å3	Block, red
Z = 4	0.35 × 0.33 × 0.30 mm

Bruker APEXII CCD diffractometer	1238 independent reflections
Radiation source: fine-focus sealed tube	1050 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
φ and ω scans	θmax = 27.0°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −9→9
Tmin = 0.614, Tmax = 0.655	k = −12→15
6171 measured reflections	l = −17→16

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.073	H-atom parameters constrained
S = 1.08	w = 1/[σ2(Fo2) + (0.0317P)2 + 0.7299P] where P = (Fo2 + 2Fc2)/3
1238 reflections	(Δ/σ)max < 0.001
87 parameters	Δρmax = 0.29 e Å−3
0 restraints	Δρmin = −0.25 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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.

	x	y	z	Uiso*/Ueq
Co1	0.7500	0.2500	0.13193 (2)	0.02397 (14)
O1	0.95746 (19)	0.17187 (13)	0.22880 (10)	0.0305 (3)
O1W	0.8973 (2)	0.40251 (13)	0.15738 (11)	0.0351 (4)
O2	1.23719 (18)	0.08486 (12)	0.22678 (10)	0.0302 (3)
N1	0.9449 (2)	0.18857 (14)	0.03090 (11)	0.0270 (4)
C3	1.2150 (3)	0.09661 (18)	0.00537 (15)	0.0304 (4)
H3	1.3262	0.0569	0.0155	0.036*
C1	1.0961 (3)	0.12982 (16)	0.18488 (14)	0.0243 (4)
C2	1.0934 (3)	0.13421 (16)	0.07551 (14)	0.0235 (4)
C4	0.9791 (3)	0.18410 (18)	−0.06466 (14)	0.0314 (5)
H4	0.9018	0.2150	−0.1131	0.038*
N2	1.1403 (2)	0.12911 (15)	−0.08276 (12)	0.0327 (4)
H2	1.1882	0.1166	−0.1401	0.039*
H1WA	0.8364	0.4481	0.1962	0.039*
H1WB	1.0072	0.3950	0.1833	0.039*

	U11	U22	U33	U12	U13	U23
Co1	0.0206 (2)	0.0304 (2)	0.0209 (2)	0.00483 (15)	0.000	0.000
O1	0.0258 (8)	0.0427 (8)	0.0230 (7)	0.0060 (6)	0.0011 (6)	−0.0005 (6)
O1W	0.0241 (8)	0.0367 (8)	0.0445 (9)	0.0039 (6)	−0.0032 (6)	−0.0095 (7)
O2	0.0225 (7)	0.0413 (8)	0.0267 (7)	0.0027 (6)	−0.0034 (6)	0.0047 (6)
N1	0.0252 (9)	0.0331 (9)	0.0226 (8)	0.0046 (7)	0.0017 (6)	0.0016 (7)
C3	0.0258 (10)	0.0356 (11)	0.0297 (10)	0.0038 (8)	0.0005 (8)	−0.0026 (9)
C1	0.0233 (10)	0.0246 (9)	0.0251 (9)	−0.0032 (7)	−0.0019 (8)	0.0010 (8)
C2	0.0218 (10)	0.0251 (9)	0.0237 (9)	0.0005 (7)	−0.0002 (7)	0.0007 (7)
C4	0.0303 (11)	0.0408 (12)	0.0230 (10)	0.0041 (9)	0.0004 (8)	0.0031 (9)
N2	0.0327 (10)	0.0424 (10)	0.0231 (8)	0.0023 (8)	0.0073 (7)	−0.0015 (7)

Co1—N1	2.0786 (16)	N1—C2	1.376 (2)
Co1—O1W	2.1088 (15)	C3—C2	1.359 (3)
Co1—O1	2.1793 (14)	C3—N2	1.361 (3)
O1—C1	1.254 (2)	C3—H3	0.9300
O1W—H1WA	0.87	C1—C2	1.482 (3)
O1W—H1WB	0.86	C4—N2	1.341 (3)
O2—C1	1.269 (2)	C4—H4	0.9300
N1—C4	1.317 (2)	N2—H2	0.8600
N1i—Co1—N1	97.72 (9)	C4—N1—C2	105.69 (16)
N1i—Co1—O1W	98.23 (6)	C4—N1—Co1	141.57 (14)
N1—Co1—O1W	94.12 (6)	C2—N1—Co1	112.73 (12)
N1i—Co1—O1Wi	94.12 (6)	C2—C3—N2	105.76 (18)
N1—Co1—O1Wi	98.23 (6)	C2—C3—H3	127.1
O1W—Co1—O1Wi	161.19 (9)	N2—C3—H3	127.1
N1i—Co1—O1	174.63 (6)	O1—C1—O2	125.17 (18)
N1—Co1—O1	78.23 (6)	O1—C1—C2	116.70 (16)
O1W—Co1—O1	85.65 (6)	O2—C1—C2	118.13 (17)
O1Wi—Co1—O1	83.06 (6)	C3—C2—N1	109.55 (17)
N1i—Co1—O1i	78.23 (6)	C3—C2—C1	132.70 (18)
N1—Co1—O1i	174.63 (6)	N1—C2—C1	117.72 (16)
O1W—Co1—O1i	83.06 (6)	N1—C4—N2	110.91 (18)
O1Wi—Co1—O1i	85.65 (6)	N1—C4—H4	124.5
O1—Co1—O1i	106.02 (7)	N2—C4—H4	124.5
C1—O1—Co1	114.54 (12)	C4—N2—C3	108.07 (17)
Co1—O1W—H1WA	112.2	C4—N2—H2	126.0
Co1—O1W—H1WB	115.5	C3—N2—H2	126.0
H1WA—O1W—H1WB	105.7
N1—Co1—O1—C1	1.74 (14)	N2—C3—C2—N1	0.4 (2)
O1W—Co1—O1—C1	−93.39 (14)	N2—C3—C2—C1	−177.63 (19)
O1Wi—Co1—O1—C1	101.68 (14)	C4—N1—C2—C3	−0.5 (2)
O1i—Co1—O1—C1	−174.89 (15)	Co1—N1—C2—C3	−179.88 (13)
N1i—Co1—N1—C4	4.6 (2)	C4—N1—C2—C1	177.83 (17)
O1W—Co1—N1—C4	−94.3 (2)	Co1—N1—C2—C1	−1.5 (2)
O1Wi—Co1—N1—C4	99.9 (2)	O1—C1—C2—C3	−179.0 (2)
O1—Co1—N1—C4	−179.0 (2)	O2—C1—C2—C3	1.4 (3)
N1i—Co1—N1—C2	−176.42 (16)	O1—C1—C2—N1	3.1 (2)
O1W—Co1—N1—C2	84.68 (14)	O2—C1—C2—N1	−176.53 (17)
O1Wi—Co1—N1—C2	−81.10 (14)	C2—N1—C4—N2	0.5 (2)
O1—Co1—N1—C2	0.00 (13)	Co1—N1—C4—N2	179.49 (16)
Co1—O1—C1—O2	176.63 (15)	N1—C4—N2—C3	−0.2 (2)
Co1—O1—C1—C2	−3.0 (2)	C2—C3—N2—C4	−0.1 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O2ii	0.87	1.99	2.827 (2)	162
O1W—H1WB···O2iii	0.86	1.93	2.771 (2)	166
N2—H2···O2iv	0.86	1.92	2.771 (2)	173

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O2i	0.87	1.99	2.827 (2)	162
O1W—H1WB⋯O2ii	0.86	1.93	2.771 (2)	166
N2—H2⋯O2iii	0.86	1.92	2.771 (2)	173

Symmetry codes: (i) ; (ii) ; (iii) .