Tetra-aqua-bis-[4-(1H-imidazol-1-yl-κN(3))benzoato]cobalt(II).

In the title compound, [Co(C(10)H(7)N(2)O(2))(2)(H(2)O)(4)], the Co(II) atom lies on an inversion centre and displays a slightly distorted octa-hedral geometry. The coordination sphere is defined by two mutually trans N atoms from two 4-(imidazol-1-yl)benzoate ligands and the O atoms from four water mol-ecules. The crystal structure is stabilized by O-H⋯O hydrogen bonds.

Related literature

For our previous work on imidazole derivatives as ligands, see: Li, Song et al. (2011 ▶); Li, Ma et al. (2011 ▶); Fan et al. (2010 ▶); Li et al. (2010 ▶).

Experimental

Crystal data

[Co(C10n class="Species">H7N2O2)2(H2O)4]

M = 505.35

Monoclinic,

a = 12.1976 (15) Å

b = 10.6555 (13) Å

c = 7.9602 (10) Å

β = 96.816 (2)°

V = 1027.3 (2) Å3

Z = 2

Mo Kα radiation

μ = 0.89 mm−1

T = 296 K

0.22 × 0.19 × 0.15 mm

Data collection

Bruker APEXII area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.616, T max = 0.744

7094 measured reflections

1850 independent reflections

1720 reflections with I > 2σ(I)

R int = 0.048

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.092

S = 1.07

1850 reflections

151 parameters

6 restraints

H-atom parameters constrained

Δρmax = 0.31 e Å−3

Δρmin = −0.36 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812010562/sj5202sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812010562/sj5202Isup2.hkl

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

[Co(C10H7N2O2)2(H2O)4]	F(000) = 522
Mr = 505.35	Dx = 1.634 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5837 reflections
a = 12.1976 (15) Å	θ = 2.8–27.9°
b = 10.6555 (13) Å	µ = 0.89 mm−1
c = 7.9602 (10) Å	T = 296 K
β = 96.816 (2)°	Block, red
V = 1027.3 (2) Å3	0.22 × 0.19 × 0.15 mm
Z = 2

Bruker APEXII area-detector diffractometer	1850 independent reflections
Radiation source: fine-focus sealed tube	1720 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.048
φ and ω scan	θmax = 25.2°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −14→14
Tmin = 0.616, Tmax = 0.744	k = −12→12
7094 measured reflections	l = −9→9

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0491P)2 + 0.4159P] where P = (Fo2 + 2Fc2)/3
1850 reflections	(Δ/σ)max < 0.001
151 parameters	Δρmax = 0.31 e Å−3
6 restraints	Δρmin = −0.36 e Å−3

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.

	x	y	z	Uiso*/Ueq
C1	0.55457 (14)	0.61139 (17)	0.8770 (2)	0.0122 (4)
C2	0.52906 (16)	0.51963 (18)	0.7536 (2)	0.0159 (4)
H2	0.5827	0.4630	0.7282	0.019*
C3	0.42300 (17)	0.51351 (17)	0.6690 (3)	0.0158 (4)
H3	0.4066	0.4530	0.5855	0.019*
C4	0.34080 (14)	0.59535 (17)	0.7058 (2)	0.0122 (4)
C5	0.36592 (15)	0.68373 (17)	0.8335 (2)	0.0146 (4)
H5	0.3111	0.7374	0.8625	0.018*
C6	0.47249 (14)	0.69250 (17)	0.9181 (2)	0.0140 (4)
H6	0.4887	0.7526	1.0022	0.017*
C7	0.70472 (16)	0.70111 (19)	1.0893 (2)	0.0208 (4)
H7	0.6644	0.7599	1.1427	0.025*
C8	0.81424 (16)	0.67658 (18)	1.1233 (2)	0.0194 (4)
H8	0.8623	0.7168	1.2056	0.023*
C9	0.75273 (15)	0.55233 (18)	0.9212 (2)	0.0156 (4)
H9	0.7490	0.4911	0.8374	0.019*
C10	0.22864 (14)	0.59036 (17)	0.6021 (2)	0.0132 (4)
Co1	1.0000	0.5000	1.0000	0.01069 (15)
N1	0.66473 (12)	0.62083 (14)	0.95870 (17)	0.0124 (3)
N2	0.84354 (12)	0.58317 (15)	1.01756 (18)	0.0150 (3)
O1	0.22401 (10)	0.54154 (14)	0.45864 (16)	0.0187 (3)
O2	0.14737 (10)	0.63844 (12)	0.66430 (15)	0.0158 (3)
O1W	1.02638 (11)	0.52252 (13)	1.26744 (17)	0.0167 (3)
H1W	1.0866	0.5265	1.3281	0.025*
H2W	0.9794	0.4800	1.3089	0.025*
O2W	0.93348 (12)	0.32615 (13)	1.04136 (16)	0.0231 (3)
H4W	0.9150	0.2686	0.9701	0.035*
H3W	0.8941	0.3241	1.1211	0.035*

	U11	U22	U33	U12	U13	U23
C1	0.0122 (8)	0.0135 (9)	0.0108 (8)	−0.0007 (7)	0.0013 (6)	0.0028 (7)
C2	0.0131 (10)	0.0182 (9)	0.0161 (10)	0.0045 (7)	0.0010 (8)	−0.0030 (7)
C3	0.0163 (10)	0.0177 (10)	0.0130 (9)	0.0001 (7)	−0.0007 (8)	−0.0029 (7)
C4	0.0123 (9)	0.0147 (9)	0.0100 (8)	−0.0002 (7)	0.0023 (7)	0.0032 (7)
C5	0.0142 (9)	0.0144 (9)	0.0157 (9)	0.0027 (7)	0.0035 (7)	0.0003 (7)
C6	0.0153 (9)	0.0137 (9)	0.0132 (9)	−0.0011 (7)	0.0025 (7)	−0.0014 (6)
C7	0.0175 (10)	0.0228 (10)	0.0208 (10)	0.0045 (8)	−0.0025 (8)	−0.0110 (8)
C8	0.0170 (10)	0.0222 (10)	0.0179 (9)	0.0011 (8)	−0.0034 (7)	−0.0074 (8)
C9	0.0118 (9)	0.0203 (10)	0.0145 (9)	0.0017 (7)	0.0011 (7)	−0.0035 (7)
C10	0.0145 (9)	0.0132 (9)	0.0119 (9)	−0.0004 (7)	0.0020 (7)	0.0039 (7)
Co1	0.0086 (2)	0.0135 (2)	0.0097 (2)	−0.00079 (11)	0.00011 (15)	−0.00126 (11)
N1	0.0111 (7)	0.0148 (7)	0.0111 (7)	0.0016 (6)	0.0010 (6)	−0.0004 (6)
N2	0.0123 (8)	0.0189 (8)	0.0135 (7)	0.0005 (6)	0.0001 (6)	0.0004 (6)
O1	0.0144 (7)	0.0289 (8)	0.0124 (7)	0.0013 (6)	−0.0005 (5)	−0.0042 (6)
O2	0.0112 (6)	0.0231 (7)	0.0132 (6)	0.0029 (5)	0.0023 (5)	0.0021 (5)
O1W	0.0128 (7)	0.0254 (7)	0.0118 (6)	−0.0028 (5)	0.0006 (5)	−0.0006 (5)
O2W	0.0325 (8)	0.0198 (7)	0.0197 (7)	−0.0101 (6)	0.0145 (6)	−0.0077 (5)

C1—C6	1.391 (3)	C8—H8	0.9300
C1—C2	1.395 (3)	C9—N2	1.312 (2)
C1—N1	1.425 (2)	C9—N1	1.360 (2)
C2—C3	1.387 (3)	C9—H9	0.9300
C2—H2	0.9300	C10—O1	1.250 (2)
C3—C4	1.386 (3)	C10—O2	1.268 (2)
C3—H3	0.9300	Co1—O1Wi	2.1286 (13)
C4—C5	1.393 (3)	Co1—O1W	2.1286 (13)
C4—C10	1.513 (2)	Co1—O2W	2.0644 (13)
C5—C6	1.395 (2)	Co1—O2Wi	2.0644 (13)
C5—H5	0.9300	Co1—N2	2.1238 (15)
C6—H6	0.9300	Co1—N2i	2.1238 (15)
C7—C8	1.357 (3)	O1W—H1W	0.8307
C7—N1	1.389 (2)	O1W—H2W	0.8296
C7—H7	0.9300	O2W—H4W	0.8479
C8—N2	1.378 (2)	O2W—H3W	0.8402
C6—C1—C2	119.67 (16)	O2—C10—C4	118.10 (15)
C6—C1—N1	120.96 (15)	O2W—Co1—O2Wi	180.0
C2—C1—N1	119.37 (16)	O2W—Co1—N2	89.47 (6)
C3—C2—C1	119.48 (17)	O2Wi—Co1—N2	90.53 (6)
C3—C2—H2	120.3	O2W—Co1—N2i	90.53 (6)
C1—C2—H2	120.3	O2Wi—Co1—N2i	89.47 (6)
C4—C3—C2	121.60 (17)	N2—Co1—N2i	180.0
C4—C3—H3	119.2	O2W—Co1—O1Wi	92.45 (5)
C2—C3—H3	119.2	O2Wi—Co1—O1Wi	87.55 (5)
C3—C4—C5	118.53 (16)	N2—Co1—O1Wi	94.73 (5)
C3—C4—C10	119.50 (16)	N2i—Co1—O1Wi	85.27 (5)
C5—C4—C10	121.91 (16)	O2W—Co1—O1W	87.55 (5)
C4—C5—C6	120.65 (16)	O2Wi—Co1—O1W	92.45 (5)
C4—C5—H5	119.7	N2—Co1—O1W	85.27 (5)
C6—C5—H5	119.7	N2i—Co1—O1W	94.73 (5)
C1—C6—C5	120.01 (16)	O1Wi—Co1—O1W	180.0
C1—C6—H6	120.0	C9—N1—C7	106.18 (15)
C5—C6—H6	120.0	C9—N1—C1	125.99 (15)
C8—C7—N1	106.30 (16)	C7—N1—C1	127.83 (15)
C8—C7—H7	126.9	C9—N2—C8	106.02 (15)
N1—C7—H7	126.9	C9—N2—Co1	124.04 (13)
C7—C8—N2	109.76 (16)	C8—N2—Co1	129.94 (12)
C7—C8—H8	125.1	Co1—O1W—H1W	127.2
N2—C8—H8	125.1	Co1—O1W—H2W	107.9
N2—C9—N1	111.74 (16)	H1W—O1W—H2W	113.7
N2—C9—H9	124.1	Co1—O2W—H4W	128.4
N1—C9—H9	124.1	Co1—O2W—H3W	114.5
O1—C10—O2	124.93 (16)	H4W—O2W—H3W	110.8
O1—C10—C4	116.95 (15)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H3W···O2ii	0.84	1.88	2.6745 (17)	157
O2W—H4W···O2iii	0.85	1.86	2.6964 (18)	170
O1W—H2W···O2ii	0.83	2.03	2.8287 (19)	163
O1W—H1W···O1iv	0.83	1.87	2.7014 (18)	177

Table 1

Selected bond lengths (Å)

Co1—O1W	2.1286 (13)
Co1—O2W	2.0644 (13)
Co1—N2	2.1238 (15)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2W—H3W⋯O2i	0.84	1.88	2.6745 (17)	157
O2W—H4W⋯O2ii	0.85	1.86	2.6964 (18)	170
O1W—H2W⋯O2i	0.83	2.03	2.8287 (19)	163
O1W—H1W⋯O1iii	0.83	1.87	2.7014 (18)	177

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