(OC-6-32)-Di­aqua­bis­(glycolato)­cobalt(II)

The title neutral complex, [Co(HG)₂(H₂O)₂] or [Co(C₂H₃O₃)₂(H₂O)₂], contains monoanionic O,O'-bidentate glycolate ligands that chelate the cobalt(II) ion through the carboxyl­ate and hydroxyl O atoms to form five-membered chelate rings. The configuration around the cobalt ion can be described as all-cis. The nature of the ligands permits the formation of a supramolecular architecture based on hydrogen bonding.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.023
• wR factor = 0.052
• Data-to-parameter ratio = 13.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SMART (Bruker, 1998); data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000) and SCHAKAL (Keller, 1999); software used to prepare material for publication: SHELXTL (Bruker, 2000).

(I)

Crystal data

[Co(C2H3O3)2(H2O)2]	F(000) = 500
Mr = 245.05	Dx = 1.943 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P2ybc	Cell parameters from 2202 reflections
a = 11.5388 (9) Å	θ = 1.8–28.0°
b = 5.8330 (4) Å	µ = 2.06 mm^−1
c = 12.4477 (9) Å	T = 293 K
β = 91.4537 (14)°	Prism, pink
V = 837.53 (11) Å^3	0.36 × 0.13 × 0.11 mm
Z = 4

Data collection

CCD area detector diffractometer	1964 independent reflections
Radiation source: fine-focus sealed tube	1602 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
φ and ω scans	θmax = 28.0°, θmin = 1.8°
Absorption correction: multi-scan SADABS (Sheldrick, 1996)	h = −13→14
Tmin = 0.611, Tmax = 0.797	k = −7→7
5031 measured reflections	l = −16→15

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.024	Hydrogen site location: mixed
wR(F^2) = 0.053	H atoms treated by a mixture of independent and constrained refinement
S = 0.94	w = 1/[σ^2(Fo^2) + (0.0247P)^2 + 0.4285P] where P = (Fo^2 + 2Fc^2)/3
1964 reflections	(Δ/σ)max = 0.001
142 parameters	Δρmax = 0.28 e Å^−3
2 restraints	Δρmin = −0.25 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co	0.25965 (2)	0.13328 (4)	0.160112 (18)	0.02436 (8)
O1	0.41268 (13)	0.2949 (3)	0.19709 (14)	0.0380 (4)
O2	0.22921 (13)	0.0993 (3)	0.32407 (11)	0.0337 (3)
O11	0.30574 (11)	0.1296 (2)	−0.00242 (9)	0.0320 (3)
O12	0.40474 (12)	−0.0613 (2)	−0.12429 (10)	0.0380 (3)
O13	0.32193 (13)	−0.1998 (2)	0.14107 (10)	0.0328 (3)
C11	0.35881 (16)	−0.0448 (3)	−0.03494 (14)	0.0271 (4)
C12	0.36884 (17)	−0.2502 (3)	0.03888 (14)	0.0306 (4)
H12A	0.3276	−0.3789	0.0068	0.037*
H12B	0.4497	−0.2929	0.0481	0.037*
O21	0.16890 (11)	0.4379 (2)	0.14399 (10)	0.0319 (3)
O22	−0.00246 (11)	0.60591 (19)	0.12195 (9)	0.0270 (3)
O23	0.08599 (12)	0.0252 (2)	0.13200 (11)	0.0345 (3)
C21	0.06093 (16)	0.4321 (3)	0.12972 (13)	0.0226 (4)
C22	0.00151 (15)	0.2011 (3)	0.12315 (14)	0.0245 (4)
H22A	−0.0531	0.1868	0.1807	0.029*
H22B	−0.0410	0.1874	0.0552	0.029*
H11	0.477 (2)	0.236 (4)	0.1780 (18)	0.060 (8)*
H12	0.418 (2)	0.360 (4)	0.254 (2)	0.060 (8)*
H23	0.053 (2)	−0.111 (4)	0.1269 (17)	0.051 (7)*
H13	0.278 (2)	−0.305 (4)	0.161 (2)	0.087 (10)*
H21	0.1576 (19)	0.091 (4)	0.3427 (16)	0.042 (6)*
H22	0.260 (2)	0.180 (4)	0.3706 (17)	0.065 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.02788 (14)	0.01814 (13)	0.02727 (14)	0.00136 (11)	0.00496 (9)	−0.00130 (10)
O1	0.0289 (8)	0.0400 (9)	0.0451 (9)	−0.0001 (7)	0.0049 (7)	−0.0144 (7)
O2	0.0316 (8)	0.0409 (9)	0.0287 (7)	−0.0063 (7)	0.0046 (6)	−0.0055 (6)
O11	0.0419 (8)	0.0267 (7)	0.0278 (7)	0.0097 (6)	0.0063 (6)	0.0037 (6)
O12	0.0448 (9)	0.0412 (8)	0.0288 (7)	0.0091 (6)	0.0142 (6)	0.0031 (6)
O13	0.0493 (9)	0.0200 (7)	0.0297 (7)	0.0017 (6)	0.0141 (6)	0.0022 (5)
C11	0.0262 (10)	0.0276 (10)	0.0274 (10)	−0.0003 (8)	0.0014 (8)	0.0002 (8)
C12	0.0392 (11)	0.0227 (10)	0.0304 (10)	0.0018 (8)	0.0103 (8)	−0.0017 (8)
O21	0.0277 (7)	0.0172 (7)	0.0510 (8)	−0.0001 (5)	0.0049 (6)	−0.0005 (6)
O22	0.0311 (7)	0.0179 (6)	0.0322 (7)	0.0030 (5)	0.0035 (5)	0.0007 (5)
O23	0.0339 (8)	0.0159 (7)	0.0536 (9)	−0.0010 (6)	−0.0020 (6)	−0.0039 (6)
C21	0.0304 (10)	0.0208 (9)	0.0169 (8)	−0.0002 (7)	0.0048 (7)	0.0005 (6)
C22	0.0302 (10)	0.0202 (9)	0.0232 (9)	−0.0003 (7)	0.0004 (7)	0.0015 (7)

Geometric parameters (Å, º)

Co—O1	2.0439 (15)	O13—C12	1.426 (2)
Co—O21	2.0696 (12)	O13—H13	0.840 (17)
Co—O13	2.0870 (13)	C11—C12	1.512 (2)
Co—O2	2.0891 (14)	C12—H12A	0.9700
Co—O11	2.1050 (12)	C12—H12B	0.9700
Co—O23	2.1213 (14)	O21—C21	1.254 (2)
O1—H11	0.86 (3)	O22—C21	1.253 (2)
O1—H12	0.81 (2)	O23—C22	1.418 (2)
O2—H21	0.86 (2)	O23—H23	0.88 (2)
O2—H22	0.822 (16)	C21—C22	1.513 (2)
O11—C11	1.260 (2)	C22—H22A	0.9700
O12—C11	1.248 (2)	C22—H22B	0.9700
O1—Co—O21	93.32 (6)	Co—O13—H13	115.9 (19)
O1—Co—O13	99.04 (6)	O12—C11—O11	124.72 (17)
O21—Co—O13	164.37 (5)	O12—C11—C12	116.93 (16)
O1—Co—O2	89.40 (6)	O11—C11—C12	118.35 (15)
O21—Co—O2	94.53 (5)	O13—C12—C11	110.73 (14)
O13—Co—O2	95.14 (5)	O13—C12—H12A	109.5
O1—Co—O11	89.04 (6)	C11—C12—H12A	109.5
O21—Co—O11	93.16 (5)	O13—C12—H12B	109.5
O13—Co—O11	77.60 (5)	C11—C12—H12B	109.5
O2—Co—O11	172.23 (5)	H12A—C12—H12B	108.1
O1—Co—O23	168.92 (6)	C21—O21—Co	119.26 (11)
O21—Co—O23	76.45 (5)	C22—O23—Co	116.25 (11)
O13—Co—O23	91.78 (6)	C22—O23—H23	110.4 (15)
O2—Co—O23	87.21 (6)	Co—O23—H23	133.3 (15)
O11—Co—O23	95.68 (5)	O22—C21—O21	124.41 (16)
Co—O1—H11	120.4 (16)	O22—C21—C22	116.98 (15)
Co—O1—H12	117.8 (18)	O21—C21—C22	118.61 (15)
H11—O1—H12	112 (2)	O23—C22—C21	109.31 (14)
Co—O2—H21	116.9 (14)	O23—C22—H22A	109.8
Co—O2—H22	123.6 (18)	C21—C22—H22A	109.8
H21—O2—H22	104 (2)	O23—C22—H22B	109.8
C11—O11—Co	116.99 (11)	C21—C22—H22B	109.8
C12—O13—Co	115.65 (11)	H22A—C22—H22B	108.3
C12—O13—H13	111.1 (18)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H11···O12^i	0.86 (3)	1.84 (3)	2.686 (2)	167 (2)
O1—H12···O12^ii	0.81 (2)	1.92 (3)	2.716 (2)	166 (2)
O23—H23···O22^iii	0.88 (2)	1.77 (2)	2.6517 (18)	175 (2)
O13—H13···O21^iii	0.84 (2)	1.96 (2)	2.7547 (19)	156 (3)
O2—H21···O22^iv	0.86 (2)	1.86 (2)	2.7180 (19)	174 (2)
O2—H22···O11^ii	0.82 (2)	1.99 (2)	2.8016 (18)	169 (2)

Symmetry codes: (i) −x+1, −y, −z; (ii) x, −y+1/2, z+1/2; (iii) x, y−1, z; (iv) −x, y−1/2, −z+1/2.