Diaqua-bis(4-bromo-2-formyl-phenolato-κO,O')cobalt(II).

In the title complex, [Co(C(7)H(4)BrO(2))(2)(H(2)O)(2)], the Co(II) ion, which lies on a crystallographic inversion center, is coordin-ated by four O atoms from two bidentate 4-bromo-2-formyl-phenolate ligands and two O atoms from two water ligands in a slightly distorted octa-hedral environment. In the crystal structure, one-dimensional chains are formed through inter-molecular O-H⋯O hydrogen bonds, which are further linked into a two-dimensional network through Br⋯Br inter-actions [Br⋯Br = 3.772 (4) Å].

Related literature

For related literature, see: Cohen et al. (1964 ▶); Desiraju (1989 ▶); Mathews & Manohar (1991 ▶); Willey et al. (1994 ▶); Zaman et al. (2004 ▶); Zhang et al. (2007 ▶); Zordan et al. (2005 ▶); Chen et al. (2008 ▶).

Experimental

Crystal data

[Co(C7H4BrO2)2(H2O)2]

M = 494.99

Monoclinic,

a = 29.527 (5) Å

b = 4.7406 (8) Å

c = 11.6314 (18) Å

β = 103.162 (3)°

V = 1585.3 (4) Å3

Z = 4

Mo Kα radiation

μ = 6.15 mm−1

T = 293 (2) K

0.21 × 0.19 × 0.19 mm

Data collection

Bruker SMART-CCD diffractometer

Absorption correction: none

3884 measured reflections

1553 independent reflections

1290 reflections with I > 2σ(I)

R int = 0.033

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.095

S = 1.04

1553 reflections

106 parameters

H-atom parameters constrained

Δρmax = 0.55 e Å−3

Δρmin = −0.32 e Å−3

Data collection: SMART (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: ORTEP-3 (Farrugia, 1997 ▶) and ORTEPIII (Burnett & Johnson, 1996 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808026068/lh2677sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808026068/lh2677Isup2.hkl

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

[Co(C7H4BrO2)2(H2O)2]	F(000) = 964
Mr = 494.99	Dx = 2.074 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3884 reflections
a = 29.527 (5) Å	θ = 2.8–26.0°
b = 4.7406 (8) Å	µ = 6.15 mm−1
c = 11.6314 (18) Å	T = 293 K
β = 103.162 (3)°	Prism, red
V = 1585.3 (4) Å3	0.21 × 0.19 × 0.19 mm
Z = 4

Bruker SMART-CCD diffractometer	1290 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.033
graphite	θmax = 26.0°, θmin = 2.8°
φ and ω scans	h = −27→36
3884 measured reflections	k = −5→5
1553 independent reflections	l = −13→14

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.095	H-atom parameters constrained
S = 1.04	w = 1/[σ2(Fo2) + (0.0409P)2 + 2.4257P] where P = (Fo2 + 2Fc2)/3
1553 reflections	(Δ/σ)max < 0.001
106 parameters	Δρmax = 0.55 e Å−3
0 restraints	Δρmin = −0.32 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	0.0000	0.0000	0.5000	0.0288 (2)
Br1	0.222905 (17)	0.41219 (14)	0.34123 (5)	0.0652 (2)
O1	0.03315 (9)	−0.2051 (5)	0.3818 (2)	0.0354 (6)
O2	0.05893 (9)	0.2221 (5)	0.5574 (2)	0.0333 (6)
O3	0.02353 (10)	−0.3049 (5)	0.6373 (2)	0.0377 (6)
H3B	0.0416	−0.4195	0.6135	0.057*
H3	0.0003	−0.3971	0.6490	0.057*
C1	0.09460 (13)	0.2474 (8)	0.5103 (3)	0.0309 (8)
C2	0.13013 (14)	0.4390 (9)	0.5592 (4)	0.0405 (10)
H2	0.1280	0.5390	0.6266	0.049*
C3	0.16768 (15)	0.4831 (10)	0.5110 (4)	0.0447 (11)
H3A	0.1908	0.6094	0.5463	0.054*
C4	0.17148 (14)	0.3393 (10)	0.4089 (4)	0.0421 (10)
C5	0.13865 (13)	0.1447 (9)	0.3593 (3)	0.0377 (9)
H5	0.1419	0.0447	0.2928	0.045*
C6	0.09989 (13)	0.0949 (8)	0.4087 (3)	0.0304 (8)
C7	0.06866 (15)	−0.1242 (8)	0.3544 (3)	0.0367 (9)
H7	0.0763	−0.2157	0.2907	0.044*

	U11	U22	U33	U12	U13	U23
Co1	0.0330 (4)	0.0264 (4)	0.0284 (4)	−0.0043 (3)	0.0104 (3)	−0.0022 (3)
Br1	0.0404 (3)	0.1038 (5)	0.0569 (3)	−0.0135 (3)	0.0226 (2)	0.0066 (3)
O1	0.0411 (16)	0.0322 (14)	0.0362 (15)	−0.0047 (12)	0.0157 (12)	−0.0056 (11)
O2	0.0323 (15)	0.0353 (15)	0.0340 (14)	−0.0067 (12)	0.0114 (12)	−0.0080 (11)
O3	0.0474 (17)	0.0312 (14)	0.0364 (15)	−0.0001 (12)	0.0138 (13)	−0.0008 (11)
C1	0.031 (2)	0.032 (2)	0.030 (2)	0.0007 (16)	0.0078 (16)	0.0034 (15)
C2	0.037 (2)	0.049 (3)	0.036 (2)	−0.0060 (19)	0.0098 (19)	−0.0067 (18)
C3	0.035 (2)	0.054 (3)	0.043 (3)	−0.012 (2)	0.006 (2)	0.001 (2)
C4	0.031 (2)	0.056 (3)	0.041 (2)	−0.003 (2)	0.0123 (18)	0.009 (2)
C5	0.037 (2)	0.048 (3)	0.031 (2)	0.0001 (19)	0.0122 (17)	0.0015 (18)
C6	0.034 (2)	0.0287 (19)	0.0287 (19)	0.0008 (16)	0.0062 (16)	0.0003 (15)
C7	0.045 (3)	0.038 (2)	0.032 (2)	0.0022 (19)	0.0177 (18)	−0.0033 (17)

Co1—O2i	2.013 (2)	C1—C2	1.406 (6)
Co1—O2	2.013 (2)	C1—C6	1.424 (5)
Co1—O1	2.099 (2)	C2—C3	1.368 (6)
Co1—O1i	2.099 (2)	C2—H2	0.9300
Co1—O3i	2.149 (3)	C3—C4	1.395 (6)
Co1—O3	2.149 (3)	C3—H3A	0.9300
Br1—C4	1.894 (4)	C4—C5	1.367 (6)
O1—C7	1.225 (5)	C5—C6	1.412 (5)
O2—C1	1.299 (4)	C5—H5	0.9300
O3—H3B	0.8500	C6—C7	1.436 (6)
O3—H3	0.8500	C7—H7	0.9300
O2i—Co1—O2	180	O2—C1—C6	123.8 (3)
O2i—Co1—O1	92.14 (10)	C2—C1—C6	116.8 (3)
O2—Co1—O1	87.86 (10)	C3—C2—C1	122.1 (4)
O2i—Co1—O1i	87.86 (10)	C3—C2—H2	118.9
O2—Co1—O1i	92.14 (10)	C1—C2—H2	118.9
O1—Co1—O1i	180	C2—C3—C4	120.3 (4)
O2i—Co1—O3i	89.80 (10)	C2—C3—H3A	119.9
O2—Co1—O3i	90.20 (10)	C4—C3—H3A	119.9
O1—Co1—O3i	86.83 (10)	C5—C4—C3	120.1 (4)
O1i—Co1—O3i	93.17 (10)	C5—C4—Br1	120.4 (3)
O2i—Co1—O3	90.20 (10)	C3—C4—Br1	119.5 (3)
O2—Co1—O3	89.80 (10)	C4—C5—C6	120.3 (4)
O1—Co1—O3	93.17 (10)	C4—C5—H5	119.9
O1i—Co1—O3	86.83 (10)	C6—C5—H5	119.9
O3i—Co1—O3	180	C5—C6—C1	120.3 (3)
C7—O1—Co1	125.4 (2)	C5—C6—C7	116.2 (3)
C1—O2—Co1	129.1 (2)	C1—C6—C7	123.5 (3)
Co1—O3—H3B	107.9	O1—C7—C6	127.9 (4)
Co1—O3—H3	109.2	O1—C7—H7	116.1
H3B—O3—H3	108.2	C6—C7—H7	116.1
O2—C1—C2	119.4 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O1ii	0.85	2.12	2.842 (4)	142.
O3—H3B···O2iii	0.85	1.93	2.725 (4)	155.

Co1—O2	2.013 (2)
Co1—O1	2.099 (2)
Co1—O3	2.149 (3)

O2i—Co1—O2	180
O2—Co1—O1	87.86 (10)
O2—Co1—O1i	92.14 (10)
O1—Co1—O1i	180
O2—Co1—O3i	90.20 (10)
O1—Co1—O3i	86.83 (10)
O2—Co1—O3	89.80 (10)
O1—Co1—O3	93.17 (10)
O3i—Co1—O3	180

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3⋯O1ii	0.85	2.12	2.842 (4)	142
O3—H3B⋯O2iii	0.85	1.93	2.725 (4)	155

Symmetry codes: (ii) ; (iii) .