Poly[octa-μ-aqua-tetra­aqua­bis(μ-5-sul­fon­atobenzene-1,3-dicarboxyl­ato)cobalt(II)tetra­sodium]

Zhang, B.-Y.; Nie, J.-J.; Xu, D.-J.

doi:10.1107/S1600536809008174

metal-organic compounds

CRYSTALLOGRAPHIC
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ISSN: 2056-9890

Volume 65| Part 4| April 2009| Pages m387-m388

doi:10.1107/S1600536809008174

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Poly[octa-μ-aqua-tetraaquabis(μ-5-sulfonatobenzene-1,3-dicarboxylato)cobalt(II)tetrasodium]

Bing-Yu Zhang,^a Jing-Jing Nie ^a and Duan-Jun Xu ^a ^*

^aDepartment of Chemistry, Zhejiang University, People's Republic of China
^*Correspondence e-mail: xudj@mail.hz.zj.cn

(Received 24 February 2009; accepted 5 March 2009; online 11 March 2009)

The title compound, [CoNa₄(C₈H₃O₇S)₂(H₂O)₁₂]_n, is a three-dimensional coordination polymer bridged by sulfoisophthalate trianions and water molecules. The Co^II atom, located on an inversion centre, is coordinated by two carboxylate groups of the sulfoisophthalate trianions and by four water molecules in a distorted CoO₆ octahedral geometry. Two independent Na^I atoms also have a distorted octahedral coordination geometry formed by water, carboxylate O and sulfonate O atoms. An extensive O—H⋯O and C—H⋯O hydrogen-bonding network is present in the crystal structure, as well as weak π-π stacking [centroid–centroid distance = 3.9553 (11) Å].

Related literature

For the role played by π–π stacking between aromatic rings in the electron-transfer process in some biological systems, see: Deisenhofer & Michel (1989 ); Su & Xu (2004 ); Liu et al. (2004 ); Pan et al. (2006 ). For a related structure, see: Zhang et al. (2008 ).

Experimental

Crystal data

[CoNa₄(C₈H₃O₇S)₂(H₂O)₁₂]
M_r = 853.41
Monoclinic, P 2₁ /n
a = 7.8756 (12) Å
b = 17.294 (3) Å
c = 11.7700 (18) Å
β = 93.281 (5)°
V = 1600.5 (4) Å³
Z = 2
Mo Kα radiation
μ = 0.82 mm⁻¹
T = 295 K
0.35 × 0.32 × 0.25 mm

Data collection

Rigaku R-AXIS RAPID IP diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.756, T_max = 0.819
9383 measured reflections
3120 independent reflections
2899 reflections with I > 2σ(I)
R_int = 0.016

Refinement

R[F² > 2σ(F²)] = 0.025
wR(F²) = 0.066
S = 1.08
3120 reflections
223 parameters
H-atom parameters constrained
Δρ_max = 0.42 e Å⁻³
Δρ_min = −0.40 e Å⁻³

Table 1
Selected bond lengths (Å)

Co—O1	2.0541 (11)
Co—O8	2.1039 (13)
Co—O9	2.1122 (11)
Na1—O5ⁱ	2.3477 (13)
Na1—O9	2.4322 (13)
Na1—O10	2.4702 (14)
Na1—O11	2.5343 (15)
Na1—O12	2.4048 (14)
Na1—O13	2.4037 (15)
Na2—O2	2.4557 (13)
Na2—O5ⁱⁱ	2.4785 (13)
Na2—O6ⁱⁱⁱ	2.4344 (13)
Na2—O10	2.4787 (15)
Na2—O11^iv	2.3506 (14)
Na2—O12^iv	2.5222 (14)
Symmetry codes: (i) $[-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (ii) -x+1, -y+1, -z; (iii) $[-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iv) $[x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O8—H8A⋯O13^v	0.84	2.02	2.8584 (19)	172
O8—H8B⋯O4ⁱⁱ	0.85	1.98	2.8028 (18)	160
O9—H9A⋯O7ⁱⁱⁱ	0.86	2.16	2.9932 (16)	164
O9—H9B⋯O2	0.84	1.83	2.6222 (16)	158
O10—H10A⋯O7ⁱⁱ	0.83	2.04	2.8602 (17)	168
O10—H10B⋯O3^vi	0.85	1.84	2.6676 (18)	165
O11—H11A⋯O7ⁱⁱⁱ	0.89	1.89	2.7621 (17)	167
O11—H11B⋯O3^vi	0.87	1.92	2.7904 (19)	175
O12—H12A⋯O1^vii	0.84	2.12	2.9531 (17)	174
O12—H12B⋯O4^viii	0.89	2.05	2.9076 (18)	162
O13—H13A⋯O4ⁱⁱ	0.84	1.93	2.7277 (18)	157
O13—H13B⋯O6ⁱ	0.88	2.22	2.9597 (17)	142
C7—H7⋯O11^iv	0.93	2.49	3.371 (2)	157
Symmetry codes: (i) $[-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (ii) -x+1, -y+1, -z; (iii) $[-x+{\script{1\over 2}}, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iv) $[x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ ; (v) -x+2, -y+1, -z+1; (vi) $[x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ ; (vii) -x+1, -y+1, -z+1; (viii) x+1, y, z+1.

Data collection: PROCESS-AUTO (Rigaku, 1998 ); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ); software used to prepare material for publication: WinGX (Farrugia, 1999 ).

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809008174/is2394sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809008174/is2394Isup2.hkl

checkCIF report

Comment top

As π-π stacking between aromatic rings plays an important role in electron transfer process in some biological system (Deisenhofer & Michel, 1989), π-π stacking has attracted our much attention in past years (Su & Xu, 2004; Liu et al., 2004; Pan et al., 2006). In order to investigate the influence of substituents of the aromatic compounds on stacking between parallel aromatic rings, the title Co^II compound incorporating sulfoisophthalate ligand has recently been prepared and its crystal structure is reported here.

The title compound is a three dimensional polymeric complex bridged by sulfoisophthalate trianions and water molecules (Fig. 1). The Co atom occupies a special position in an inversion centre and is coordinated by four water molecules and two carboxyl groups from sulfoisophthalate trianions in a distorted CoO₆ octahedral geometry (Table 1). The crystal structure contains two independent Na^I atoms, both in distorted octahedral coordination geometry. The Na1 atom is coordinated by five water molecules and one sulfonate O atom, while the Na2 atom is coordinated by three water molecules, two sulfonate O atoms and one carboxy O atom. The C8-carboxy group of the sulfoisophthalate ligand is not coordinated to the metal atom in the structure.

The extensive O—H···O hydrogen bonding network presents in the crystal structure (Table 2), weak C—H···O hydrogen bonding also helps to stabilize the crystal structure. A partial overlapped arrangement between centro-symmetric benzene rings is observed in the crystal structure (Fig. 2), perpendicular distance of the centroid of the C2-benzne ring on the C2^vbenzene ring is 3.563 Å, [symmetry code: (v) 1 - x,1 - y,-z], which suggests a weak π-π stacking involving sulfoisophthalate ligand (Zhang et al., 2008).

Related literature top

For the role played by π–π stacking between aromatic rings in the electron-transfer process in some biological systems, see: Deisenhofer & Michel (1989); Su & Xu (2004); Liu et al. (2004); Pan et al. (2006). For a related structure, see: Zhang et al. (2008).

Experimental top

A water-ethanol solution (25 ml, 3:2) containing monosodium 5-sulfoisophthalate (0.270 g, 1 mmol), Na₂CO₃ (0.212 g, 2 mmol), NaOH (0.081 g, 2 mmol) and CoCl₂.6H₂O (0.595 g, 2.5 mmol) was refluxed for 7.5 h and filtered after cooling to room temperature. The single crystals of the title compound were obtained from the filtrate after one month.

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Figures top

	Fig. 1. A part of the polymeric structure of the title compound with 50% probability displacement (arbitrary spheres for H atoms) [symmetry codes: (i) -x + 3/2,+y - 1/2,-z + 1/2; (ii) -x + 1/2,+y - 1/2,-z + 1/2; (iii) -x + 1,-y + 1,-z + 1; (iv) x - 1/2,-y + 1/2,+z - 1/2; (v) -x + 1,-y + 1,-z].
	Fig. 2. π-π stacking between benzene rings [symmetry code: (v) -x + 1,-y + 1,-z].

Poly[octa-µ-aqua-tetraaquabis(µ-5-sulfonatobenzene-1,3- dicarboxylato)cobalt(II)tetrasodium] top

Crystal data top

[CoNa₄(C₈H₃O₇S)₂(H₂O)₁₂]	F(000) = 874
M_r = 853.41	D_x = 1.771 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2508 reflections
a = 7.8756 (12) Å	θ = 2.5–25.0°
b = 17.294 (3) Å	µ = 0.82 mm⁻¹
c = 11.7700 (18) Å	T = 295 K
β = 93.281 (5)°	Chuck, red
V = 1600.5 (4) Å³	0.35 × 0.32 × 0.25 mm
Z = 2

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	3120 independent reflections
Radiation source: fine-focus sealed tube	2899 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.016
Detector resolution: 10.0 pixels mm^-1	θ_max = 26.0°, θ_min = 2.1°
ω scans	h = −9→9
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −21→21
T_min = 0.756, T_max = 0.819	l = −14→14
9383 measured reflections

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)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.066	H-atom parameters constrained
S = 1.08	w = 1/[σ²(F_o²) + (0.035P)² + 0.6342P] where P = (F_o² + 2F_c²)/3
3120 reflections	(Δ/σ)_max = 0.002
223 parameters	Δρ_max = 0.42 e Å⁻³
0 restraints	Δρ_min = −0.40 e Å⁻³

Crystal data top

[CoNa₄(C₈H₃O₇S)₂(H₂O)₁₂]	V = 1600.5 (4) Å³
M_r = 853.41	Z = 2
Monoclinic, P2₁/n	Mo Kα radiation
a = 7.8756 (12) Å	µ = 0.82 mm⁻¹
b = 17.294 (3) Å	T = 295 K
c = 11.7700 (18) Å	0.35 × 0.32 × 0.25 mm
β = 93.281 (5)°

Data collection top

Rigaku R-AXIS RAPID IP diffractometer	3120 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	2899 reflections with I > 2σ(I)
T_min = 0.756, T_max = 0.819	R_int = 0.016
9383 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.025	0 restraints
wR(F²) = 0.066	H-atom parameters constrained
S = 1.08	Δρ_max = 0.42 e Å⁻³
3120 reflections	Δρ_min = −0.40 e Å⁻³
223 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
Co	0.5000	0.5000	0.5000	0.01857 (9)
Na1	0.82210 (8)	0.33026 (4)	0.45527 (6)	0.02963 (16)
Na2	0.40642 (9)	0.26855 (4)	0.19976 (5)	0.02861 (16)
S	0.28585 (5)	0.72991 (2)	0.01806 (3)	0.01880 (10)
O1	0.42263 (15)	0.52219 (6)	0.33357 (9)	0.0254 (2)
O2	0.42504 (18)	0.40595 (6)	0.25165 (9)	0.0338 (3)
O3	0.1617 (2)	0.37979 (7)	−0.13019 (11)	0.0444 (4)
O4	0.11425 (17)	0.47988 (7)	−0.24435 (10)	0.0324 (3)
O5	0.45517 (15)	0.74752 (7)	−0.01734 (10)	0.0274 (3)
O6	0.25309 (16)	0.76048 (6)	0.12948 (10)	0.0294 (3)
O7	0.15486 (14)	0.75313 (6)	−0.06860 (10)	0.0266 (3)
O8	0.75313 (16)	0.52064 (8)	0.46031 (11)	0.0384 (3)
H8A	0.8214	0.5439	0.5062	0.058*
H8B	0.7812	0.5310	0.3929	0.058*
O9	0.53565 (14)	0.38179 (6)	0.46304 (9)	0.0240 (2)
H9A	0.4672	0.3521	0.4963	0.036*
H9B	0.5048	0.3772	0.3941	0.036*
O10	0.70112 (17)	0.26175 (7)	0.28516 (10)	0.0334 (3)
H10A	0.7540	0.2617	0.2263	0.050*
H10B	0.6997	0.2140	0.3027	0.050*
O11	0.68645 (15)	0.21915 (7)	0.55730 (11)	0.0322 (3)
H11A	0.5780	0.2260	0.5709	0.048*
H11B	0.6804	0.1860	0.5018	0.048*
O12	0.86980 (15)	0.37242 (7)	0.64918 (10)	0.0315 (3)
H12A	0.7916	0.4045	0.6573	0.047*
H12B	0.9542	0.3962	0.6885	0.047*
O13	1.03883 (16)	0.40306 (7)	0.36711 (11)	0.0354 (3)
H13A	1.0031	0.4325	0.3141	0.053*
H13B	1.1113	0.3713	0.3371	0.053*
C1	0.4040 (2)	0.47732 (9)	0.24890 (13)	0.0208 (3)
C2	0.3461 (2)	0.51502 (9)	0.13824 (13)	0.0210 (3)
C3	0.3431 (2)	0.59494 (8)	0.12797 (12)	0.0208 (3)
H3	0.3844	0.6260	0.1879	0.025*
C4	0.27793 (19)	0.62793 (8)	0.02779 (12)	0.0190 (3)
C5	0.2182 (2)	0.58293 (9)	−0.06349 (13)	0.0212 (3)
H5	0.1747	0.6061	−0.1303	0.025*
C6	0.2241 (2)	0.50268 (8)	−0.05391 (13)	0.0222 (3)
C7	0.2891 (2)	0.46985 (9)	0.04690 (13)	0.0238 (3)
H7	0.2944	0.4163	0.0532	0.029*
C8	0.1620 (2)	0.45023 (9)	−0.15059 (13)	0.0244 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co	0.02424 (17)	0.01734 (15)	0.01366 (15)	0.00223 (11)	−0.00299 (11)	−0.00032 (10)
Na1	0.0267 (4)	0.0352 (4)	0.0267 (3)	0.0019 (3)	−0.0009 (3)	0.0029 (3)
Na2	0.0307 (4)	0.0317 (4)	0.0234 (3)	−0.0005 (3)	0.0014 (3)	−0.0039 (3)
S	0.0222 (2)	0.01579 (17)	0.01856 (19)	−0.00060 (13)	0.00249 (14)	0.00052 (13)
O1	0.0398 (7)	0.0203 (5)	0.0152 (5)	0.0030 (5)	−0.0061 (5)	−0.0009 (4)
O2	0.0610 (9)	0.0191 (6)	0.0200 (6)	0.0054 (5)	−0.0091 (5)	0.0002 (4)
O3	0.0828 (11)	0.0193 (6)	0.0289 (7)	−0.0026 (6)	−0.0164 (7)	−0.0035 (5)
O4	0.0490 (8)	0.0294 (6)	0.0178 (6)	0.0020 (5)	−0.0087 (5)	−0.0020 (5)
O5	0.0246 (6)	0.0290 (6)	0.0288 (6)	−0.0064 (5)	0.0045 (5)	−0.0014 (5)
O6	0.0445 (7)	0.0214 (5)	0.0233 (6)	−0.0008 (5)	0.0098 (5)	−0.0034 (4)
O7	0.0267 (6)	0.0243 (5)	0.0284 (6)	0.0028 (5)	−0.0010 (5)	0.0059 (5)
O8	0.0302 (7)	0.0608 (8)	0.0242 (6)	−0.0087 (6)	0.0021 (5)	−0.0028 (6)
O9	0.0324 (6)	0.0194 (5)	0.0196 (5)	0.0014 (4)	−0.0048 (4)	−0.0005 (4)
O10	0.0469 (8)	0.0290 (6)	0.0246 (6)	0.0013 (5)	0.0035 (5)	0.0039 (5)
O11	0.0273 (7)	0.0309 (6)	0.0379 (7)	0.0038 (5)	−0.0036 (5)	−0.0058 (5)
O12	0.0329 (7)	0.0296 (6)	0.0315 (6)	0.0027 (5)	−0.0013 (5)	−0.0076 (5)
O13	0.0377 (7)	0.0306 (6)	0.0380 (7)	0.0067 (5)	0.0035 (6)	0.0064 (5)
C1	0.0270 (8)	0.0190 (7)	0.0159 (7)	0.0000 (6)	−0.0023 (6)	0.0005 (6)
C2	0.0270 (8)	0.0202 (7)	0.0155 (7)	0.0008 (6)	−0.0020 (6)	−0.0001 (6)
C3	0.0268 (8)	0.0199 (7)	0.0155 (7)	−0.0013 (6)	−0.0002 (6)	−0.0027 (6)
C4	0.0219 (8)	0.0158 (7)	0.0196 (7)	−0.0004 (6)	0.0026 (6)	0.0004 (6)
C5	0.0264 (8)	0.0210 (7)	0.0158 (7)	0.0004 (6)	−0.0018 (6)	0.0022 (6)
C6	0.0284 (9)	0.0216 (8)	0.0163 (8)	−0.0006 (6)	−0.0015 (6)	−0.0010 (6)
C7	0.0344 (9)	0.0171 (7)	0.0195 (8)	−0.0004 (6)	−0.0025 (6)	0.0006 (6)
C8	0.0315 (9)	0.0229 (8)	0.0182 (8)	0.0004 (6)	−0.0030 (6)	−0.0023 (6)

Geometric parameters (Å, º) top

Co—O1ⁱ	2.0541 (11)	O4—C8	1.2550 (19)
Co—O1	2.0541 (11)	O8—H8A	0.8421
Co—O8	2.1039 (13)	O8—H8B	0.8549
Co—O8ⁱ	2.1039 (13)	O9—H9A	0.8546
Co—O9ⁱ	2.1122 (11)	O9—H9B	0.8373
Co—O9	2.1122 (11)	O10—H10A	0.8284
Na1—O5ⁱⁱ	2.3477 (13)	O10—H10B	0.8512
Na1—O9	2.4322 (13)	O11—H11A	0.8860
Na1—O10	2.4702 (14)	O11—H11B	0.8680
Na1—O11	2.5343 (15)	O12—H12A	0.8381
Na1—O12	2.4048 (14)	O12—H12B	0.8887
Na1—O13	2.4037 (15)	O13—H13A	0.8406
Na2—O2	2.4557 (13)	O13—H13B	0.8803
Na2—O5ⁱⁱⁱ	2.4785 (13)	C1—C2	1.504 (2)
Na2—O6^iv	2.4344 (13)	C2—C7	1.383 (2)
Na2—O10	2.4787 (15)	C2—C3	1.388 (2)
Na2—O11^v	2.3506 (14)	C3—C4	1.382 (2)
Na2—O12^v	2.5222 (14)	C3—H3	0.9300
S—O6	1.4508 (12)	C4—C5	1.387 (2)
S—O5	1.4519 (12)	C5—C6	1.393 (2)
S—O7	1.4647 (12)	C5—H5	0.9300
S—C4	1.7688 (14)	C6—C7	1.387 (2)
O1—C1	1.2648 (18)	C6—C8	1.514 (2)
O2—C1	1.2456 (19)	C7—H7	0.9300
O3—C8	1.242 (2)

O1ⁱ—Co—O1	180.000 (1)	S—O6—Na2^vii	153.39 (8)
O1—Co—O8	89.41 (5)	Co—O8—H8A	121.1
O1—Co—O8ⁱ	90.59 (5)	Co—O8—H8B	122.7
O8—Co—O8ⁱ	180.00 (8)	H8A—O8—H8B	107.8
O1—Co—O9ⁱ	88.85 (4)	Co—O9—Na1	119.79 (5)
O8—Co—O9ⁱ	91.17 (5)	Co—O9—H9A	113.1
O1—Co—O9	91.15 (4)	Na1—O9—H9A	114.1
O8—Co—O9	88.83 (5)	Co—O9—H9B	104.8
O9ⁱ—Co—O9	180.0	Na1—O9—H9B	98.5
O5ⁱⁱ—Na1—O13	85.25 (5)	H9A—O9—H9B	103.4
O5ⁱⁱ—Na1—O12	79.41 (5)	Na1—O10—Na2	127.93 (6)
O13—Na1—O12	100.06 (5)	Na1—O10—H10A	119.3
O5ⁱⁱ—Na1—O9	152.84 (5)	Na2—O10—H10A	99.5
O13—Na1—O9	120.49 (5)	Na1—O10—H10B	106.2
O12—Na1—O9	87.02 (4)	Na2—O10—H10B	96.8
O5ⁱⁱ—Na1—O10	101.92 (5)	H10A—O10—H10B	102.5
O13—Na1—O10	98.73 (5)	Na2^viii—O11—Na1	87.47 (5)
O12—Na1—O10	161.21 (5)	Na2^viii—O11—H11A	122.5
O9—Na1—O10	83.72 (4)	Na1—O11—H11A	114.9
O5ⁱⁱ—Na1—O11	73.63 (4)	Na2^viii—O11—H11B	127.1
O13—Na1—O11	158.54 (5)	Na1—O11—H11B	98.6
O12—Na1—O11	80.06 (5)	H11A—O11—H11B	102.3
O9—Na1—O11	80.96 (4)	Na1—O12—Na2^viii	86.59 (4)
O10—Na1—O11	82.35 (5)	Na1—O12—H12A	103.5
O11^v—Na2—O6^iv	101.54 (5)	Na2^viii—O12—H12A	133.4
O11^v—Na2—O2	96.94 (5)	Na1—O12—H12B	134.9
O6^iv—Na2—O2	82.90 (4)	Na2^viii—O12—H12B	104.6
O11^v—Na2—O5ⁱⁱⁱ	74.63 (5)	H12A—O12—H12B	99.6
O6^iv—Na2—O5ⁱⁱⁱ	169.14 (5)	Na1—O13—H13A	114.9
O2—Na2—O5ⁱⁱⁱ	107.52 (5)	Na1—O13—H13B	109.8
O11^v—Na2—O10	158.18 (5)	H13A—O13—H13B	106.1
O6^iv—Na2—O10	100.25 (5)	O2—C1—O1	125.33 (14)
O2—Na2—O10	84.48 (5)	O2—C1—C2	119.03 (13)
O5ⁱⁱⁱ—Na2—O10	84.15 (5)	O1—C1—C2	115.60 (13)
O11^v—Na2—O12^v	81.34 (4)	C7—C2—C3	119.46 (14)
O6^iv—Na2—O12^v	94.71 (4)	C7—C2—C1	119.83 (13)
O2—Na2—O12^v	176.74 (5)	C3—C2—C1	120.67 (13)
O5ⁱⁱⁱ—Na2—O12^v	74.76 (4)	C4—C3—C2	119.29 (13)
O10—Na2—O12^v	98.15 (4)	C4—C3—H3	120.4
O11^v—Na2—Na1^v	48.51 (4)	C2—C3—H3	120.4
O6^iv—Na2—Na1^v	126.05 (4)	C3—C4—C5	121.49 (13)
O2—Na2—Na1^v	134.99 (4)	C3—C4—S	117.01 (11)
O5ⁱⁱⁱ—Na2—Na1^v	43.99 (3)	C5—C4—S	121.40 (11)
O10—Na2—Na1^v	117.07 (4)	C4—C5—C6	119.21 (14)
O12^v—Na2—Na1^v	45.26 (3)	C4—C5—H5	120.4
O6—S—O5	113.37 (7)	C6—C5—H5	120.4
O6—S—O7	112.02 (7)	C7—C6—C5	119.09 (14)
O5—S—O7	111.38 (7)	C7—C6—C8	119.03 (13)
O6—S—C4	107.22 (7)	C5—C6—C8	121.88 (14)
O5—S—C4	105.31 (7)	C2—C7—C6	121.43 (14)
O7—S—C4	107.00 (7)	C2—C7—H7	119.3
C1—O1—Co	130.65 (10)	C6—C7—H7	119.3
C1—O2—Na2	161.18 (11)	O3—C8—O4	124.55 (15)
S—O5—Na1^vi	136.11 (7)	O3—C8—C6	116.52 (14)
S—O5—Na2ⁱⁱⁱ	132.98 (7)	O4—C8—C6	118.93 (14)
Na1^vi—O5—Na2ⁱⁱⁱ	88.86 (4)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8A···O13^ix	0.84	2.02	2.8584 (19)	172
O8—H8B···O4ⁱⁱⁱ	0.85	1.98	2.8028 (18)	160
O9—H9A···O7^iv	0.86	2.16	2.9932 (16)	164
O9—H9B···O2	0.84	1.83	2.6222 (16)	158
O10—H10A···O7ⁱⁱⁱ	0.83	2.04	2.8602 (17)	168
O10—H10B···O3^viii	0.85	1.84	2.6676 (18)	165
O11—H11A···O7^iv	0.89	1.89	2.7621 (17)	167
O11—H11B···O3^viii	0.87	1.92	2.7904 (19)	175
O12—H12A···O1ⁱ	0.84	2.12	2.9531 (17)	174
O12—H12B···O4^x	0.89	2.05	2.9076 (18)	162
O13—H13A···O4ⁱⁱⁱ	0.84	1.93	2.7277 (18)	157
O13—H13B···O6ⁱⁱ	0.88	2.22	2.9597 (17)	142
C7—H7···O11^v	0.93	2.49	3.371 (2)	157

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

Experimental details

Crystal data
Chemical formula	[CoNa₄(C₈H₃O₇S)₂(H₂O)₁₂]
M_r	853.41
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	295
a, b, c (Å)	7.8756 (12), 17.294 (3), 11.7700 (18)
β (°)	93.281 (5)
V (Å³)	1600.5 (4)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.82
Crystal size (mm)	0.35 × 0.32 × 0.25

Data collection
Diffractometer	Rigaku R-AXIS RAPID IP diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.756, 0.819
No. of measured, independent and observed [I > 2σ(I)] reflections	9383, 3120, 2899
R_int	0.016
(sin θ/λ)_max (Å⁻¹)	0.617

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.025, 0.066, 1.08
No. of reflections	3120
No. of parameters	223
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.42, −0.40

Computer programs: PROCESS-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 1997), WinGX (Farrugia, 1999).

Selected bond lengths (Å) top

Co—O1	2.0541 (11)	Na1—O13	2.4037 (15)
Co—O8	2.1039 (13)	Na2—O2	2.4557 (13)
Co—O9	2.1122 (11)	Na2—O5ⁱⁱ	2.4785 (13)
Na1—O5ⁱ	2.3477 (13)	Na2—O6ⁱⁱⁱ	2.4344 (13)
Na1—O9	2.4322 (13)	Na2—O10	2.4787 (15)
Na1—O10	2.4702 (14)	Na2—O11^iv	2.3506 (14)
Na1—O11	2.5343 (15)	Na2—O12^iv	2.5222 (14)
Na1—O12	2.4048 (14)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O8—H8A···O13^v	0.84	2.02	2.8584 (19)	172
O8—H8B···O4ⁱⁱ	0.85	1.98	2.8028 (18)	160
O9—H9A···O7ⁱⁱⁱ	0.86	2.16	2.9932 (16)	164
O9—H9B···O2	0.84	1.83	2.6222 (16)	158
O10—H10A···O7ⁱⁱ	0.83	2.04	2.8602 (17)	168
O10—H10B···O3^vi	0.85	1.84	2.6676 (18)	165
O11—H11A···O7ⁱⁱⁱ	0.89	1.89	2.7621 (17)	167
O11—H11B···O3^vi	0.87	1.92	2.7904 (19)	175
O12—H12A···O1^vii	0.84	2.12	2.9531 (17)	174
O12—H12B···O4^viii	0.89	2.05	2.9076 (18)	162
O13—H13A···O4ⁱⁱ	0.84	1.93	2.7277 (18)	157
O13—H13B···O6ⁱ	0.88	2.22	2.9597 (17)	142
C7—H7···O11^iv	0.93	2.49	3.371 (2)	157

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

Acknowledgements

The work was supported by the ZIJIN project of Zhejiang University, China.

References

Deisenhofer, J. & Michel, H. (1989). EMBO, 8, 2149–2170. CAS Google Scholar
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565. CrossRef IUCr Journals Google Scholar
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837–838. CrossRef CAS IUCr Journals Google Scholar
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
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Volume 65| Part 4| April 2009| Pages m387-m388

doi:10.1107/S1600536809008174

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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Poly[octa-μ-aqua-tetra­aqua­bis­(μ-5-sul­fon­ato­benzene-1,3-di­carboxyl­ato)cobalt(II)tetra­sodium]

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Experimental

Crystal data

Data collection

Refinement

Supporting information

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References

metal-organic compounds

Poly[octa-μ-aqua-tetraaquabis(μ-5-sulfonatobenzene-1,3-dicarboxylato)cobalt(II)tetrasodium]