Triaqua­(7-oxabicyclo­[2.2.1]heptane-2,3-dicarboxyl­ato-κ3O2,O3,O7)cobalt(II) monohydrate

Zhang, F.; Jia, A.-P.; Lin, Q.-Y.

doi:10.1107/S1600536811028431

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 8| August 2011| Pages m1119-m1120

doi:10.1107/S1600536811028431

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Triaqua(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ³O²,O³,O⁷)cobalt(II) monohydrate

Fan Zhang,^a,^b Ai-Ping Jia ^a and Qiu-Yue Lin ^a,^b ^*

^aZhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces, Institute of Physical Chemistry, Zhejiang Normal University, Jinhua, Zhejiang 321004, People's Republic of China, and ^bCollege of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004, Zhejiang, People's Republic of China
^*Correspondence e-mail: sky51@zjnu.cn

(Received 3 July 2011; accepted 15 July 2011; online 23 July 2011)

The title complex, [Co(C₈H₈O₅)(H₂O)₃]·H₂O, was synthesized by reaction of cobalt acetate with 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride (norcantharidin) in aqueous solution. In the molecule, the Co^II atom is six-coordinated in a distorted octahedral environment, binding to the bridging O atom of the bicycloheptane unit, to two O atoms from monodentate carboxylate groups and to three water O atoms. The crystal structure is stabilized by several O—H⋯O hydrogen-bonding interactions involving both the coordinated and uncoordinated water molecules as donors and the carboxylate O atoms of neighbouring molecules as acceptors.

Related literature

For background to the applications of norcantharidin, see: Jiao et al. (2005 ); Wang (1989 ). For related structures, see: Wang et al. (2010 ); Kaplonek et al. (1994 ).

Experimental

Crystal data

[Co(C₈H₈O₅)(H₂O)₃]·H₂O
M_r = 315.14
Monoclinic, P 2₁ /c
a = 10.0965 (3) Å
b = 10.0208 (3) Å
c = 14.5893 (3) Å
β = 129.177 (1)°
V = 1144.25 (5) Å³
Z = 4
Mo Kα radiation
μ = 1.54 mm⁻¹
T = 296 K
0.24 × 0.17 × 0.13 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.745, T_max = 0.824
14892 measured reflections
2004 independent reflections
1861 reflections with I > 2σ(I)
R_int = 0.021

Refinement

R[F² > 2σ(F²)] = 0.023
wR(F²) = 0.063
S = 1.08
2004 reflections
163 parameters
4 restraints
H-atom parameters constrained
Δρ_max = 0.28 e Å⁻³
Δρ_min = −0.30 e Å⁻³

Table 1
Selected bond lengths (Å)

Co1—O3	2.0631 (14)
Co1—O1W	2.0691 (15)
Co1—O2W	2.0728 (15)
Co1—O1	2.0849 (13)
Co1—O3W	2.0948 (13)
Co1—O5	2.1510 (13)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2W—H2WB⋯O4W	0.85	2.06	2.872 (2)	160
O4W—H4WB⋯O5	0.85	2.60	3.0316 (19)	113
O1W—H1WA⋯O4ⁱ	0.85	1.88	2.716 (2)	169
O1W—H1WB⋯O4Wⁱⁱ	0.85	2.00	2.789 (2)	153
O2W—H2WA⋯O1ⁱⁱⁱ	0.85	1.87	2.7168 (19)	171
O3W—H3WB⋯O2^iv	0.85	1.84	2.688 (2)	173
O4W—H4WB⋯O2^iv	0.85	2.09	2.916 (2)	164
O3W—H3WA⋯O3^v	0.85	1.85	2.6969 (19)	178
O4W—H4WA⋯O3W^vi	0.85	2.35	3.112 (2)	149
Symmetry codes: (i) $[-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (ii) $[-x+2, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (iii) -x+2, -y+2, -z+1; (iv) $[x, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ ; (v) -x+1, -y+2, -z+1; (vi) $[-x+2, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ .

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: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010 ).

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811028431/wm2510sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811028431/wm2510Isup2.hkl

checkCIF report

Comment top

7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride (norcantharidin), derived from cantharidin, is a variety of pharmacologically important compounds such as protein kinase inhibitors and antitumor properties (Wang, 1989). Cobalt is recognized as an essential metal element widely distributed in biological systems in cells and the body (Jiao et al., 2005). A manganese complex of dimethylcantharate was reported recently (Wang et al., 2010) and a similar cobalt complex of dimethylcantharate (Kaplonek et al., 1994) has also been reported.

The molecular structure of the title complex is shown in Fig. 1. The cobalt(II) atom is six-coordinated in a distorted octahedral coordination mode, binding to the bridging O atom of the bicycloheptane unit, to two O atoms from corresponding carboxylate groups and to three O atoms from water. The crystal structure is stabilized by several O—H···O hydrogen-bonding interactions involving both the coordinated and uncoordinated water molecules as donors and the carboxylate O atoms of neighbouring molecules as acceptors.

Related literature top

For background to the applications of norcantharidin, see: Jiao et al. (2005); Wang et al. (1989). For related structures, see: Wang et al. (2010); Kaplonek et al. (1994).

Experimental top

An ethanol solution containing 0.5 mmol salicylic acid was dropwisely added into 0.5 mmol aqueous cobalt acetate solution. After stirring for one hour, an aqueous solution containing 0.5 mmol norcantharidin was dropwisely added into the mixture. Two hours later, the solution was filtered and after 2 weeks, crystals with suitable size for single-crystal X-ray diffraction were obtained.

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); 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: publCIF (Westrip, 2010).

Figures top

Fig. 1. A view of the molecule of (I) showing the atom-labelling scheme with displacement ellipsoids drawn at the 30% probability level.

Triaqua(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato- κ³O²,O³,O⁷)cobalt(II) monohydrate top

Crystal data top

[Co(C₈H₈O₅)(H₂O)₃]·H₂O	F(000) = 652
M_r = 315.14	D_x = 1.829 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 8994 reflections
a = 10.0965 (3) Å	θ = 2.6–25.0°
b = 10.0208 (3) Å	µ = 1.54 mm⁻¹
c = 14.5893 (3) Å	T = 296 K
β = 129.177 (1)°	Block, red
V = 1144.25 (5) Å³	0.24 × 0.17 × 0.13 mm
Z = 4

Data collection top

Bruker SMART CCD diffractometer	2004 independent reflections
Radiation source: fine-focus sealed tube	1861 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.021
ω scans	θ_max = 25.0°, θ_min = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→11
T_min = 0.745, T_max = 0.824	k = −11→11
14892 measured reflections	l = −16→17

Refinement top

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.063	H-atom parameters constrained
S = 1.08	w = 1/[σ²(F_o²) + (0.0277P)² + 1.0316P] where P = (F_o² + 2F_c²)/3
2004 reflections	(Δ/σ)_max = 0.001
163 parameters	Δρ_max = 0.28 e Å⁻³
4 restraints	Δρ_min = −0.30 e Å⁻³

Crystal data top

[Co(C₈H₈O₅)(H₂O)₃]·H₂O	V = 1144.25 (5) Å³
M_r = 315.14	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 10.0965 (3) Å	µ = 1.54 mm⁻¹
b = 10.0208 (3) Å	T = 296 K
c = 14.5893 (3) Å	0.24 × 0.17 × 0.13 mm
β = 129.177 (1)°

Data collection top

Bruker SMART CCD diffractometer	2004 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	1861 reflections with I > 2σ(I)
T_min = 0.745, T_max = 0.824	R_int = 0.021
14892 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.023	4 restraints
wR(F²) = 0.063	H-atom parameters constrained
S = 1.08	Δρ_max = 0.28 e Å⁻³
2004 reflections	Δρ_min = −0.30 e Å⁻³
163 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

	x	y	z	U_iso*/U_eq
Co1	0.75127 (3)	0.93105 (2)	0.50125 (2)	0.01957 (10)
O1	0.78435 (19)	0.89643 (14)	0.37592 (12)	0.0290 (3)
O1W	0.7237 (2)	1.13465 (15)	0.47074 (14)	0.0427 (4)
H1WA	0.7016	1.1781	0.4125	0.064*
H1WB	0.7586	1.1869	0.5279	0.064*
O2	0.7679 (2)	0.77531 (16)	0.24295 (14)	0.0442 (4)
O2W	1.01188 (18)	0.94437 (15)	0.63877 (13)	0.0348 (4)
H2WA	1.0847	0.9886	0.6399	0.052*
H2WB	1.0612	0.8811	0.6887	0.052*
O3	0.49581 (17)	0.89349 (14)	0.36612 (12)	0.0281 (3)
O3W	0.71943 (19)	0.95345 (14)	0.62906 (13)	0.0301 (3)
H3WA	0.6499	1.0012	0.6291	0.045*
H3WB	0.7291	0.8840	0.6664	0.045*
O4	0.3105 (2)	0.79264 (17)	0.19436 (13)	0.0465 (4)
O4W	1.1014 (2)	0.73049 (16)	0.79981 (13)	0.0387 (4)
H4WA	1.1328	0.6564	0.7907	0.058*
H4WB	0.9987	0.7184	0.7718	0.058*
O5	0.78301 (16)	0.72157 (12)	0.54243 (11)	0.0191 (3)
C1	0.8565 (2)	0.64609 (19)	0.49869 (16)	0.0215 (4)
H1A	0.9702	0.6772	0.5300	0.026*
C2	0.7198 (2)	0.66254 (18)	0.36363 (16)	0.0206 (4)
H2A	0.7197	0.5836	0.3239	0.025*
C3	0.5510 (2)	0.66506 (18)	0.34899 (16)	0.0199 (4)
H3A	0.4794	0.5884	0.3014	0.024*
C4	0.6238 (2)	0.64553 (19)	0.47793 (16)	0.0209 (4)
H4A	0.5468	0.6757	0.4930	0.025*
C5	0.6883 (3)	0.5032 (2)	0.51937 (18)	0.0277 (4)
H5A	0.6075	0.4384	0.4603	0.033*
H5B	0.7105	0.4842	0.5932	0.033*
C6	0.8554 (3)	0.5040 (2)	0.53581 (18)	0.0276 (4)
H6A	0.9543	0.4871	0.6174	0.033*
H6B	0.8519	0.4386	0.4853	0.033*
C7	0.7572 (2)	0.7867 (2)	0.32282 (17)	0.0242 (4)
C8	0.4448 (2)	0.79295 (19)	0.29760 (16)	0.0233 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.02472 (16)	0.01767 (16)	0.01900 (16)	−0.00126 (9)	0.01509 (13)	−0.00144 (9)
O1	0.0461 (9)	0.0229 (7)	0.0333 (8)	−0.0087 (6)	0.0323 (7)	−0.0060 (6)
O1W	0.0740 (12)	0.0193 (8)	0.0271 (8)	−0.0025 (7)	0.0282 (8)	−0.0008 (6)
O2	0.0791 (12)	0.0378 (9)	0.0462 (10)	−0.0240 (8)	0.0541 (10)	−0.0165 (7)
O2W	0.0263 (8)	0.0363 (8)	0.0347 (8)	−0.0067 (6)	0.0159 (7)	0.0062 (7)
O3	0.0255 (7)	0.0237 (7)	0.0278 (7)	0.0043 (6)	0.0133 (6)	−0.0037 (6)
O3W	0.0423 (9)	0.0299 (8)	0.0340 (8)	0.0112 (6)	0.0316 (7)	0.0079 (6)
O4	0.0431 (9)	0.0399 (9)	0.0229 (8)	0.0156 (8)	0.0050 (7)	−0.0029 (7)
O4W	0.0385 (9)	0.0376 (9)	0.0319 (8)	0.0052 (7)	0.0184 (7)	0.0049 (7)
O5	0.0211 (6)	0.0202 (7)	0.0193 (6)	0.0001 (5)	0.0143 (5)	−0.0006 (5)
C1	0.0207 (9)	0.0226 (10)	0.0260 (10)	0.0009 (8)	0.0171 (8)	−0.0017 (8)
C2	0.0252 (10)	0.0199 (9)	0.0236 (9)	−0.0014 (7)	0.0187 (8)	−0.0033 (7)
C3	0.0211 (9)	0.0180 (9)	0.0221 (9)	−0.0022 (7)	0.0143 (8)	−0.0024 (7)
C4	0.0207 (9)	0.0222 (9)	0.0246 (9)	−0.0016 (8)	0.0166 (8)	0.0004 (8)
C5	0.0328 (11)	0.0224 (10)	0.0317 (11)	−0.0002 (8)	0.0221 (10)	0.0059 (8)
C6	0.0273 (10)	0.0221 (10)	0.0304 (10)	0.0055 (8)	0.0168 (9)	0.0031 (8)
C7	0.0283 (10)	0.0266 (10)	0.0245 (10)	−0.0051 (8)	0.0200 (9)	−0.0036 (8)
C8	0.0235 (10)	0.0246 (10)	0.0220 (10)	0.0015 (8)	0.0144 (9)	0.0010 (8)

Geometric parameters (Å, º) top

Co1—O3	2.0631 (14)	O5—C1	1.459 (2)
Co1—O1W	2.0691 (15)	O5—C4	1.462 (2)
Co1—O2W	2.0728 (15)	C1—C6	1.526 (3)
Co1—O1	2.0849 (13)	C1—C2	1.542 (3)
Co1—O3W	2.0948 (13)	C1—H1A	0.9800
Co1—O5	2.1510 (13)	C2—C7	1.526 (3)
O1—C7	1.271 (2)	C2—C3	1.578 (2)
O1W—H1WA	0.8500	C2—H2A	0.9800
O1W—H1WB	0.8500	C3—C8	1.529 (3)
O2—C7	1.241 (2)	C3—C4	1.540 (3)
O2W—H2WA	0.8499	C3—H3A	0.9800
O2W—H2WB	0.8500	C4—C5	1.526 (3)
O3—C8	1.276 (2)	C4—H4A	0.9800
O3W—H3WA	0.8501	C5—C6	1.547 (3)
O3W—H3WB	0.8499	C5—H5A	0.9700
O4—C8	1.236 (2)	C5—H5B	0.9700
O4W—H4WA	0.8500	C6—H6A	0.9700
O4W—H4WB	0.8499	C6—H6B	0.9700

O3—Co1—O1W	93.29 (6)	C7—C2—C1	110.07 (15)
O3—Co1—O2W	173.18 (6)	C7—C2—C3	116.49 (15)
O1W—Co1—O2W	93.48 (6)	C1—C2—C3	101.13 (14)
O3—Co1—O1	85.86 (6)	C7—C2—H2A	109.6
O1W—Co1—O1	92.85 (6)	C1—C2—H2A	109.6
O2W—Co1—O1	92.92 (6)	C3—C2—H2A	109.6
O3—Co1—O3W	93.90 (6)	C8—C3—C4	110.57 (15)
O1W—Co1—O3W	90.60 (6)	C8—C3—C2	116.27 (15)
O2W—Co1—O3W	86.92 (6)	C4—C3—C2	101.03 (14)
O1—Co1—O3W	176.55 (5)	C8—C3—H3A	109.5
O3—Co1—O5	87.97 (5)	C4—C3—H3A	109.5
O1W—Co1—O5	176.73 (5)	C2—C3—H3A	109.5
O2W—Co1—O5	85.32 (5)	O5—C4—C5	102.24 (14)
O1—Co1—O5	90.25 (5)	O5—C4—C3	101.68 (13)
O3W—Co1—O5	86.30 (5)	C5—C4—C3	110.98 (15)
C7—O1—Co1	125.88 (12)	O5—C4—H4A	113.6
Co1—O1W—H1WA	129.4	C5—C4—H4A	113.6
Co1—O1W—H1WB	118.7	C3—C4—H4A	113.6
H1WA—O1W—H1WB	110.5	C4—C5—C6	101.94 (15)
Co1—O2W—H2WA	127.3	C4—C5—H5A	111.4
Co1—O2W—H2WB	118.7	C6—C5—H5A	111.4
H2WA—O2W—H2WB	109.9	C4—C5—H5B	111.4
C8—O3—Co1	122.32 (12)	C6—C5—H5B	111.4
Co1—O3W—H3WA	130.7	H5A—C5—H5B	109.2
Co1—O3W—H3WB	117.5	C1—C6—C5	101.65 (15)
H3WA—O3W—H3WB	102.8	C1—C6—H6A	111.4
H4WA—O4W—H4WB	105.2	C5—C6—H6A	111.4
C1—O5—C4	95.99 (13)	C1—C6—H6B	111.4
C1—O5—Co1	114.26 (10)	C5—C6—H6B	111.4
C4—O5—Co1	114.80 (10)	H6A—C6—H6B	109.3
O5—C1—C6	102.04 (14)	O2—C7—O1	122.60 (18)
O5—C1—C2	102.20 (14)	O2—C7—C2	118.71 (17)
C6—C1—C2	110.60 (16)	O1—C7—C2	118.60 (15)
O5—C1—H1A	113.6	O4—C8—O3	123.07 (18)
C6—C1—H1A	113.6	O4—C8—C3	119.02 (17)
C2—C1—H1A	113.6	O3—C8—C3	117.81 (16)

O3—Co1—O1—C7	−63.86 (16)	C1—C2—C3—C4	−1.55 (16)
O1W—Co1—O1—C7	−156.95 (17)	C1—O5—C4—C5	56.17 (15)
O2W—Co1—O1—C7	109.42 (16)	Co1—O5—C4—C5	176.41 (10)
O5—Co1—O1—C7	24.09 (16)	C1—O5—C4—C3	−58.60 (15)
O1W—Co1—O3—C8	140.00 (15)	Co1—O5—C4—C3	61.65 (14)
O1—Co1—O3—C8	47.38 (15)	C8—C3—C4—O5	−87.05 (16)
O3W—Co1—O3—C8	−129.17 (15)	C2—C3—C4—O5	36.63 (16)
O5—Co1—O3—C8	−43.02 (15)	C8—C3—C4—C5	164.82 (15)
O3—Co1—O5—C1	101.16 (11)	C2—C3—C4—C5	−71.49 (17)
O2W—Co1—O5—C1	−77.59 (12)	O5—C4—C5—C6	−33.84 (17)
O1—Co1—O5—C1	15.31 (12)	C3—C4—C5—C6	73.92 (18)
O3W—Co1—O5—C1	−164.80 (12)	O5—C1—C6—C5	35.70 (17)
O3—Co1—O5—C4	−8.38 (11)	C2—C1—C6—C5	−72.42 (18)
O2W—Co1—O5—C4	172.87 (11)	C4—C5—C6—C1	−1.04 (18)
O1—Co1—O5—C4	−94.23 (11)	Co1—O1—C7—O2	174.77 (16)
O3W—Co1—O5—C4	85.66 (11)	Co1—O1—C7—C2	−8.7 (3)
C4—O5—C1—C6	−56.90 (15)	C1—C2—C7—O2	126.16 (19)
Co1—O5—C1—C6	−177.57 (11)	C3—C2—C7—O2	−119.5 (2)
C4—O5—C1—C2	57.57 (15)	C1—C2—C7—O1	−50.5 (2)
Co1—O5—C1—C2	−63.10 (14)	C3—C2—C7—O1	63.9 (2)
O5—C1—C2—C7	89.68 (16)	Co1—O3—C8—O4	−151.18 (17)
C6—C1—C2—C7	−162.30 (15)	Co1—O3—C8—C3	32.4 (2)
O5—C1—C2—C3	−34.10 (16)	C4—C3—C8—O4	−140.06 (19)
C6—C1—C2—C3	73.92 (17)	C2—C3—C8—O4	105.6 (2)
C7—C2—C3—C8	−1.1 (2)	C4—C3—C8—O3	36.5 (2)
C1—C2—C3—C8	118.14 (16)	C2—C3—C8—O3	−77.9 (2)
C7—C2—C3—C4	−120.82 (16)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H2WB···O4W	0.85	2.06	2.872 (2)	160
O4W—H4WB···O5	0.85	2.60	3.0316 (19)	113
O1W—H1WA···O4ⁱ	0.85	1.88	2.716 (2)	169
O1W—H1WB···O4Wⁱⁱ	0.85	2.00	2.789 (2)	153
O2W—H2WA···O1ⁱⁱⁱ	0.85	1.87	2.7168 (19)	171
O3W—H3WB···O2^iv	0.85	1.84	2.688 (2)	173
O4W—H4WB···O2^iv	0.85	2.09	2.916 (2)	164
O3W—H3WA···O3^v	0.85	1.85	2.6969 (19)	178
O4W—H4WA···O3W^vi	0.85	2.35	3.112 (2)	149

Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) −x+2, y+1/2, −z+3/2; (iii) −x+2, −y+2, −z+1; (iv) x, −y+3/2, z+1/2; (v) −x+1, −y+2, −z+1; (vi) −x+2, y−1/2, −z+3/2.

Experimental details

Crystal data
Chemical formula	[Co(C₈H₈O₅)(H₂O)₃]·H₂O
M_r	315.14
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	296
a, b, c (Å)	10.0965 (3), 10.0208 (3), 14.5893 (3)
β (°)	129.177 (1)
V (Å³)	1144.25 (5)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.54
Crystal size (mm)	0.24 × 0.17 × 0.13

Data collection
Diffractometer	Bruker SMART CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.745, 0.824
No. of measured, independent and observed [I > 2σ(I)] reflections	14892, 2004, 1861
R_int	0.021
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.023, 0.063, 1.08
No. of reflections	2004
No. of parameters	163
No. of restraints	4
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.28, −0.30

Computer programs: SMART (Bruker, 2004), SAINT (Bruker, 2004), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010).

Selected bond lengths (Å) top

Co1—O3	2.0631 (14)	Co1—O1	2.0849 (13)
Co1—O1W	2.0691 (15)	Co1—O3W	2.0948 (13)
Co1—O2W	2.0728 (15)	Co1—O5	2.1510 (13)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H2WB···O4W	0.85	2.06	2.872 (2)	159.9
O4W—H4WB···O5	0.85	2.60	3.0316 (19)	113.2
O1W—H1WA···O4ⁱ	0.85	1.88	2.716 (2)	169.2
O1W—H1WB···O4Wⁱⁱ	0.85	2.00	2.789 (2)	153.0
O2W—H2WA···O1ⁱⁱⁱ	0.85	1.87	2.7168 (19)	170.8
O3W—H3WB···O2^iv	0.85	1.84	2.688 (2)	172.5
O4W—H4WB···O2^iv	0.85	2.09	2.916 (2)	163.5
O3W—H3WA···O3^v	0.85	1.85	2.6969 (19)	178.2
O4W—H4WA···O3W^vi	0.85	2.35	3.112 (2)	149.3

Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) −x+2, y+1/2, −z+3/2; (iii) −x+2, −y+2, −z+1; (iv) x, −y+3/2, z+1/2; (v) −x+1, −y+2, −z+1; (vi) −x+2, y−1/2, −z+3/2.

Acknowledgements

The authors thank the Natural Science Foundation of Zhejiang Province, China, (grant No. Y407301) for financial support.

References

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