Tetra­aqua­bis­{3-carb­oxy-5-[(4-carb­oxy­phen­yl)diazen­yl]benzoato-κO1}cobalt(II) dihydrate

Bai, L.; Zhao, J.

doi:10.1107/S1600536811045557

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 12| December 2011| Page m1689

https://doi.org/10.1107/S1600536811045557

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Tetraaquabis{3-carboxy-5-[(4-carboxyphenyl)diazenyl]benzoato-κO¹}cobalt(II) dihydrate

Liang Bai ^a and Jun Zhao ^a ^*

^aCollege of Mechanical & Material Engineering, China Three Gorges University, Yichang 443002, People's Republic of China
^*Correspondence e-mail: junzhao08@126.com

(Received 14 October 2011; accepted 30 October 2011; online 5 November 2011)

In the title complex, [Co(C₁₅H₉N₂O₆)₂(H₂O)₄]·2H₂O, the Co^II ion is located on an inversion center and is coordinated by two monodentate 3-carboxy-5-[(4-carboxyphenyl)diazenyl]benzoate ligands and four water molecules in a distorted octahedral geometry. In the crystal, intermolecular O—H⋯O hydrogen bonds link the molecules into a three-dimensional supramolecular network.

Related literature

For background to coordination polymers, see: Kitagawa et al. (2004 ); Moulton & Zaworotko (2001 ).

Experimental

Crystal data

[Co(C₁₅H₉N₂O₆)₂(H₂O)₄]·2H₂O
M_r = 793.51
Monoclinic, P 2₁ /c
a = 19.347 (10) Å
b = 7.105 (3) Å
c = 12.379 (6) Å
β = 103.020 (9)°
V = 1657.9 (14) Å³
Z = 2
Mo Kα radiation
μ = 0.61 mm⁻¹
T = 296 K
0.26 × 0.21 × 0.18 mm

Data collection

Bruker APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.858, T_max = 0.896
16990 measured reflections
3795 independent reflections
3435 reflections with I > 2σ(I)
R_int = 0.055

Refinement

R[F² > 2σ(F²)] = 0.038
wR(F²) = 0.105
S = 1.02
3795 reflections
253 parameters
9 restraints
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.29 e Å⁻³
Δρ_min = −0.47 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H4A⋯O5ⁱ	0.82	1.82	2.605 (2)	160
O6—H6A⋯O1ⁱⁱ	0.82	1.78	2.574 (2)	164
O7—H7A⋯O3ⁱⁱⁱ	0.83 (1)	1.92 (1)	2.746 (2)	170 (3)
O7—H7B⋯O1W^iv	0.82	2.05	2.791 (2)	151
O8—H8A⋯O1	0.82	1.98	2.697 (2)	145
O8—H8B⋯O1W	0.87 (1)	1.94 (1)	2.797 (2)	169 (2)
O1W—H1WA⋯O8^v	0.85 (1)	2.12 (1)	2.957 (2)	169 (3)
O1W—H1WB⋯O3^vi	0.85 (1)	2.15 (2)	2.937 (2)	155 (3)
Symmetry codes: (i) $[-x+1, y+{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (ii) $[-x+1, y-{\script{1\over 2}}, -z+{\script{5\over 2}}]$ ; (iii) $[-x, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (iv) $[x, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]$ ; (v) $[-x, y+{\script{1\over 2}}, -z+{\script{5\over 2}}]$ ; (vi) x, y, z+1.

Data collection: SMART (Bruker, 2007 ); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536811045557/hy2481sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536811045557/hy2481Isup2.hkl

checkCIF report

Comment top

The formation of coordination polymers is an active area of research as these compounds have potential uses in gas storage, molecular sieves, magnetism and so on (Kitagawa et al., 2004; Moulton & Zaworotko, 2001). During the synthesis of polymeric complexes using 5-[(4-carboxyphenyl)diazenyl]isophthalate (L) as bridging ligand, to our surprise, the title monomeric Co(II) complex was obtained.

The title complex is a centrosymmetric mononuclear complex. The Co^II ion, which is located on an inversion center, is six-coordinated by two carboxylate O atoms from two L ligands and four water O atoms, resulting in a distorted octahedral geometry (Fig. 1). In the L ligand, two benzene rings is almost coplanar and the dihedral angle is 4.62 (4)°. A three-dimensional supramolecular network structure is formed through the extended hydrogen bonding interactions between water molecules and carboxylate O atoms (Table 1, Fig. 2).

Related literature top

For background to coordination polymers, see: Kitagawa et al. (2004); Moulton & Zaworotko (2001).

Experimental top

A mixture of 5-[(4-carboxyphenyl)diazenyl]isophthalic acid (0.031 g, 0.1 mmol), Co(CH₃CO₂)₂.4H₂O (0.025 g, 0.1 mmol) and water (10 ml) was stired vigorously for 30 min and then sealed in a Teflon-lined stainless-steel autoclave. The autoclave was heated and maintained at 393 K for 3 days and then cooled to room temperature at 5 K h^-1. Red prism crystals suitable for X-ray analysis were obtained.

Structure description top

For background to coordination polymers, see: Kitagawa et al. (2004); Moulton & Zaworotko (2001).

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of the title compound, showing the 50% probability displacement ellipsoids. [Symmetry code: (A) -x, -y+1, -z+2.]
	Fig. 2. The crystal packing of the title compound, showing the three-dimensional network structure formed by hydrogen bonding interactions (dashed lines). H atoms are omitted for clarity.

Tetraaquabis{3-carboxy-5-[(4-carboxyphenyl)diazenyl]benzoato- κO¹}cobalt(II) dihydrate top

Crystal data top

[Co(C₁₅H₉N₂O₆)₂(H₂O)₄]·2H₂O	F(000) = 818
M_r = 793.51	2
Monoclinic, P2₁/c	D_x = 1.590 Mg m⁻³
Hall symbol: -P 2ybc	Mo Kα radiation, λ = 0.71073 Å
a = 19.347 (10) Å	Cell parameters from 4430 reflections
b = 7.105 (3) Å	θ = 3.1–27.5°
c = 12.379 (6) Å	µ = 0.61 mm⁻¹
β = 103.020 (9)°	T = 296 K
V = 1657.9 (14) Å³	Prism, red
Z = 2	0.26 × 0.21 × 0.18 mm

Data collection top

Bruker APEX CCD diffractometer	3795 independent reflections
Radiation source: fine-focus sealed tube	3435 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.055
φ and ω scans	θ_max = 27.5°, θ_min = 3.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −25→25
T_min = 0.858, T_max = 0.896	k = −9→9
16990 measured reflections	l = −16→16

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)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.105	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ²(F_o²) + (0.0577P)² + 0.5749P] where P = (F_o² + 2F_c²)/3
3795 reflections	(Δ/σ)_max < 0.001
253 parameters	Δρ_max = 0.29 e Å⁻³
9 restraints	Δρ_min = −0.47 e Å⁻³

Crystal data top

[Co(C₁₅H₉N₂O₆)₂(H₂O)₄]·2H₂O	V = 1657.9 (14) Å³
M_r = 793.51	Z = 2
Monoclinic, P2₁/c	Mo Kα radiation
a = 19.347 (10) Å	µ = 0.61 mm⁻¹
b = 7.105 (3) Å	T = 296 K
c = 12.379 (6) Å	0.26 × 0.21 × 0.18 mm
β = 103.020 (9)°

Data collection top

Bruker APEX CCD diffractometer	3795 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3435 reflections with I > 2σ(I)
T_min = 0.858, T_max = 0.896	R_int = 0.055
16990 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.038	9 restraints
wR(F²) = 0.105	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	Δρ_max = 0.29 e Å⁻³
3795 reflections	Δρ_min = −0.47 e Å⁻³
253 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.0000	0.5000	1.0000	0.02445 (11)
O5	0.74586 (6)	0.0750 (2)	1.15653 (10)	0.0380 (3)
O6	0.71026 (7)	0.0661 (2)	1.31469 (10)	0.0449 (4)
H6A	0.7499	0.0212	1.3377	0.067*
O1	0.17152 (6)	0.4276 (2)	1.07663 (10)	0.0379 (3)
N1	0.39438 (7)	0.3211 (2)	0.92114 (12)	0.0314 (3)
N2	0.41162 (7)	0.2937 (2)	1.02335 (12)	0.0345 (3)
O8	0.05213 (6)	0.35528 (19)	1.14721 (10)	0.0334 (3)
H8A	0.0949	0.3524	1.1506	0.050*
C7	0.27274 (8)	0.3904 (2)	0.94775 (13)	0.0263 (3)
H7C	0.2866	0.3648	1.0232	0.032*
O3	0.15235 (7)	0.5636 (3)	0.55330 (11)	0.0453 (4)
C2	0.20334 (8)	0.4436 (2)	0.90172 (13)	0.0250 (3)
O7	−0.03319 (7)	0.2493 (2)	0.91850 (12)	0.0435 (3)
H7B	0.0013	0.1921	0.9072	0.065*
C12	0.62389 (8)	0.1432 (2)	1.15653 (13)	0.0278 (3)
O2	0.08675 (7)	0.48577 (19)	0.92636 (10)	0.0340 (3)
C5	0.30177 (8)	0.4156 (3)	0.76885 (13)	0.0283 (3)
H5A	0.3347	0.4056	0.7247	0.034*
C1	0.15001 (8)	0.4543 (2)	0.97381 (13)	0.0258 (3)
C6	0.32179 (8)	0.3752 (2)	0.88120 (13)	0.0268 (3)
O4	0.26546 (7)	0.5081 (2)	0.55360 (11)	0.0396 (3)
H4A	0.2520	0.5338	0.4876	0.059*
C9	0.48438 (9)	0.2430 (3)	1.06321 (14)	0.0311 (4)
C15	0.69910 (9)	0.0914 (3)	1.20755 (13)	0.0289 (3)
C10	0.53469 (9)	0.2432 (3)	0.99908 (14)	0.0338 (4)
H10A	0.5216	0.2765	0.9246	0.041*
C3	0.18298 (9)	0.4847 (2)	0.78833 (14)	0.0265 (3)
H3A	0.1366	0.5210	0.7572	0.032*
C11	0.60397 (9)	0.1942 (3)	1.04523 (14)	0.0339 (4)
H11A	0.6375	0.1953	1.0019	0.041*
C14	0.50395 (10)	0.1931 (4)	1.17404 (16)	0.0461 (5)
H14A	0.4705	0.1940	1.2175	0.055*
C4	0.23232 (9)	0.4712 (2)	0.72194 (14)	0.0263 (3)
C13	0.57344 (10)	0.1416 (3)	1.22021 (15)	0.0429 (5)
H13A	0.5863	0.1057	1.2943	0.051*
C8	0.21179 (9)	0.5190 (2)	0.60178 (14)	0.0287 (4)
O1W	0.04442 (9)	0.5355 (2)	1.34499 (12)	0.0469 (4)
H8B	0.0450 (9)	0.420 (4)	1.2030 (16)	0.070*
H7A	−0.0701 (6)	0.190 (3)	0.919 (2)	0.070*
H1WB	0.0831 (8)	0.557 (4)	1.3910 (19)	0.070*
H1WA	0.0176 (11)	0.631 (3)	1.339 (2)	0.070*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.01671 (17)	0.0366 (2)	0.02086 (17)	−0.00116 (11)	0.00589 (12)	−0.00045 (11)
O5	0.0253 (6)	0.0628 (9)	0.0262 (6)	0.0058 (6)	0.0061 (5)	−0.0019 (6)
O6	0.0285 (7)	0.0810 (10)	0.0242 (6)	0.0165 (7)	0.0040 (5)	0.0094 (6)
O1	0.0218 (6)	0.0720 (9)	0.0200 (6)	−0.0032 (6)	0.0049 (4)	0.0026 (6)
N1	0.0205 (7)	0.0448 (8)	0.0285 (7)	0.0055 (6)	0.0048 (5)	0.0014 (6)
N2	0.0219 (7)	0.0525 (9)	0.0280 (7)	0.0057 (7)	0.0033 (5)	0.0038 (6)
O8	0.0256 (6)	0.0478 (7)	0.0274 (6)	0.0015 (5)	0.0070 (5)	0.0016 (5)
C7	0.0215 (7)	0.0362 (8)	0.0205 (7)	−0.0001 (6)	0.0035 (6)	0.0003 (6)
O3	0.0310 (7)	0.0787 (10)	0.0258 (6)	0.0186 (7)	0.0057 (5)	0.0077 (7)
C2	0.0188 (7)	0.0340 (8)	0.0229 (7)	−0.0008 (6)	0.0064 (6)	−0.0016 (6)
O7	0.0344 (7)	0.0473 (8)	0.0529 (8)	−0.0135 (6)	0.0184 (6)	−0.0153 (6)
C12	0.0240 (8)	0.0352 (8)	0.0232 (8)	0.0031 (7)	0.0031 (6)	−0.0002 (6)
O2	0.0168 (6)	0.0630 (9)	0.0231 (6)	0.0034 (5)	0.0067 (5)	0.0014 (5)
C5	0.0210 (7)	0.0403 (9)	0.0256 (8)	0.0020 (7)	0.0092 (6)	−0.0011 (7)
C1	0.0173 (7)	0.0379 (8)	0.0229 (8)	−0.0027 (6)	0.0058 (6)	−0.0022 (6)
C6	0.0185 (7)	0.0347 (8)	0.0264 (8)	0.0021 (6)	0.0034 (6)	−0.0006 (6)
O4	0.0295 (7)	0.0689 (10)	0.0226 (6)	0.0052 (6)	0.0104 (5)	0.0056 (5)
C9	0.0214 (8)	0.0427 (10)	0.0284 (8)	0.0040 (7)	0.0036 (6)	0.0012 (7)
C15	0.0252 (8)	0.0374 (9)	0.0231 (7)	0.0013 (7)	0.0036 (6)	−0.0014 (6)
C10	0.0267 (8)	0.0503 (11)	0.0237 (8)	0.0057 (8)	0.0044 (6)	0.0070 (7)
C3	0.0173 (7)	0.0385 (9)	0.0234 (8)	0.0016 (6)	0.0038 (6)	−0.0005 (6)
C11	0.0252 (8)	0.0515 (11)	0.0257 (8)	0.0059 (8)	0.0074 (6)	0.0044 (7)
C14	0.0279 (9)	0.0834 (16)	0.0284 (9)	0.0098 (10)	0.0096 (7)	0.0080 (9)
C4	0.0216 (8)	0.0355 (8)	0.0219 (8)	0.0008 (6)	0.0054 (6)	−0.0003 (6)
C13	0.0289 (9)	0.0767 (15)	0.0226 (8)	0.0104 (9)	0.0050 (7)	0.0091 (9)
C8	0.0253 (8)	0.0393 (9)	0.0226 (8)	0.0028 (7)	0.0074 (6)	−0.0013 (6)
O1W	0.0532 (10)	0.0503 (8)	0.0350 (8)	0.0024 (7)	0.0051 (7)	−0.0050 (6)

Geometric parameters (Å, º) top

Co1—O7ⁱ	2.0766 (15)	C12—C13	1.386 (2)
Co1—O7	2.0766 (15)	C12—C11	1.392 (2)
Co1—O2	2.0850 (15)	C12—C15	1.496 (2)
Co1—O2ⁱ	2.0850 (15)	O2—C1	1.253 (2)
Co1—O8ⁱ	2.1371 (14)	C5—C6	1.387 (2)
Co1—O8	2.1371 (14)	C5—C4	1.396 (2)
O5—C15	1.220 (2)	C5—H5A	0.9300
O6—C15	1.307 (2)	O4—C8	1.311 (2)
O6—H6A	0.8200	O4—H4A	0.8200
O1—C1	1.261 (2)	C9—C10	1.388 (2)
N1—N2	1.249 (2)	C9—C14	1.385 (3)
N1—C6	1.432 (2)	C10—C11	1.378 (2)
N2—C9	1.429 (2)	C10—H10A	0.9300
O8—H8A	0.8200	C3—C4	1.396 (2)
O8—H8B	0.867 (9)	C3—H3A	0.9300
C7—C2	1.388 (2)	C11—H11A	0.9300
C7—C6	1.394 (2)	C14—C13	1.386 (3)
C7—H7C	0.9300	C14—H14A	0.9300
O3—C8	1.213 (2)	C4—C8	1.490 (2)
C2—C3	1.401 (2)	C13—H13A	0.9300
C2—C1	1.511 (2)	O1W—H1WB	0.845 (10)
O7—H7B	0.8200	O1W—H1WA	0.847 (10)
O7—H7A	0.831 (9)

O7ⁱ—Co1—O7	180.0	C4—C5—H5A	120.0
O7ⁱ—Co1—O2	93.60 (6)	O2—C1—O1	124.44 (15)
O7—Co1—O2	86.40 (6)	O2—C1—C2	117.21 (15)
O7ⁱ—Co1—O2ⁱ	86.40 (6)	O1—C1—C2	118.33 (14)
O7—Co1—O2ⁱ	93.60 (6)	C5—C6—C7	120.21 (15)
O2—Co1—O2ⁱ	180.0	C5—C6—N1	115.60 (14)
O7ⁱ—Co1—O8ⁱ	92.09 (6)	C7—C6—N1	124.19 (15)
O7—Co1—O8ⁱ	87.91 (6)	C8—O4—H4A	109.5
O2—Co1—O8ⁱ	85.55 (6)	C10—C9—C14	119.78 (16)
O2ⁱ—Co1—O8ⁱ	94.45 (6)	C10—C9—N2	124.45 (15)
O7ⁱ—Co1—O8	87.91 (6)	C14—C9—N2	115.77 (15)
O7—Co1—O8	92.09 (6)	O5—C15—O6	122.68 (16)
O2—Co1—O8	94.45 (6)	O5—C15—C12	124.70 (15)
O2ⁱ—Co1—O8	85.55 (6)	O6—C15—C12	112.62 (14)
O8ⁱ—Co1—O8	180.00 (4)	C11—C10—C9	120.31 (16)
C15—O6—H6A	109.5	C11—C10—H10A	119.8
N2—N1—C6	114.14 (13)	C9—C10—H10A	119.8
N1—N2—C9	113.99 (14)	C4—C3—C2	120.03 (15)
Co1—O8—H8A	109.5	C4—C3—H3A	120.0
Co1—O8—H8B	107.1 (19)	C2—C3—H3A	120.0
H8A—O8—H8B	108.1	C10—C11—C12	120.16 (16)
C2—C7—C6	120.20 (15)	C10—C11—H11A	119.9
C2—C7—H7C	119.9	C12—C11—H11A	119.9
C6—C7—H7C	119.9	C9—C14—C13	119.95 (17)
C7—C2—C3	119.73 (14)	C9—C14—H14A	120.0
C7—C2—C1	119.85 (14)	C13—C14—H14A	120.0
C3—C2—C1	120.41 (14)	C5—C4—C3	119.77 (15)
Co1—O7—H7B	109.5	C5—C4—C8	119.68 (15)
Co1—O7—H7A	127.2 (15)	C3—C4—C8	120.55 (15)
H7B—O7—H7A	118.8	C12—C13—C14	120.34 (17)
C13—C12—C11	119.45 (15)	C12—C13—H13A	119.8
C13—C12—C15	120.04 (15)	C14—C13—H13A	119.8
C11—C12—C15	120.52 (15)	O3—C8—O4	123.37 (16)
C1—O2—Co1	126.97 (12)	O3—C8—C4	124.27 (16)
C6—C5—C4	120.06 (15)	O4—C8—C4	112.36 (15)
C6—C5—H5A	120.0	H1WB—O1W—H1WA	110.4 (16)

C6—N1—N2—C9	−178.97 (15)	C13—C12—C15—O6	−6.3 (3)
C6—C7—C2—C3	−0.9 (3)	C11—C12—C15—O6	173.41 (17)
C6—C7—C2—C1	178.26 (16)	C14—C9—C10—C11	−0.1 (3)
O7ⁱ—Co1—O2—C1	69.81 (16)	N2—C9—C10—C11	179.18 (19)
O7—Co1—O2—C1	−110.19 (16)	C7—C2—C3—C4	0.3 (3)
O8ⁱ—Co1—O2—C1	161.62 (16)	C1—C2—C3—C4	−178.89 (15)
O8—Co1—O2—C1	−18.38 (16)	C9—C10—C11—C12	0.4 (3)
Co1—O2—C1—O1	−0.7 (3)	C13—C12—C11—C10	0.2 (3)
Co1—O2—C1—C2	177.75 (11)	C15—C12—C11—C10	−179.49 (18)
C7—C2—C1—O2	−173.46 (16)	C10—C9—C14—C13	−0.7 (3)
C3—C2—C1—O2	5.7 (2)	N2—C9—C14—C13	180.0 (2)
C7—C2—C1—O1	5.1 (3)	C6—C5—C4—C3	−0.5 (3)
C3—C2—C1—O1	−175.70 (17)	C6—C5—C4—C8	178.47 (16)
C4—C5—C6—C7	−0.2 (3)	C2—C3—C4—C5	0.4 (3)
C4—C5—C6—N1	−179.43 (16)	C2—C3—C4—C8	−178.52 (15)
C2—C7—C6—C5	0.9 (3)	C11—C12—C13—C14	−1.0 (3)
C2—C7—C6—N1	−179.93 (16)	C15—C12—C13—C14	178.7 (2)
N2—N1—C6—C5	176.98 (16)	C9—C14—C13—C12	1.2 (4)
N2—N1—C6—C7	−2.3 (3)	C5—C4—C8—O3	177.86 (18)
N1—N2—C9—C10	6.9 (3)	C3—C4—C8—O3	−3.2 (3)
N1—N2—C9—C14	−173.76 (19)	C5—C4—C8—O4	−2.3 (2)
C13—C12—C15—O5	174.2 (2)	C3—C4—C8—O4	176.63 (16)
C11—C12—C15—O5	−6.1 (3)

Symmetry code: (i) −x, −y+1, −z+2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4A···O5ⁱⁱ	0.82	1.82	2.605 (2)	160
O6—H6A···O1ⁱⁱⁱ	0.82	1.78	2.574 (2)	164
O7—H7A···O3^iv	0.83 (1)	1.92 (1)	2.746 (2)	170 (3)
O7—H7B···O1W^v	0.82	2.05	2.791 (2)	151
O8—H8A···O1	0.82	1.98	2.697 (2)	145
O8—H8B···O1W	0.87 (1)	1.94 (1)	2.797 (2)	169 (2)
O1W—H1WA···O8^vi	0.85 (1)	2.12 (1)	2.957 (2)	169 (3)
O1W—H1WB···O3^vii	0.85 (1)	2.15 (2)	2.937 (2)	155 (3)

Symmetry codes: (ii) −x+1, y+1/2, −z+3/2; (iii) −x+1, y−1/2, −z+5/2; (iv) −x, y−1/2, −z+3/2; (v) x, −y+1/2, z−1/2; (vi) −x, y+1/2, −z+5/2; (vii) x, y, z+1.

Experimental details

Crystal data
Chemical formula	[Co(C₁₅H₉N₂O₆)₂(H₂O)₄]·2H₂O
M_r	793.51
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	296
a, b, c (Å)	19.347 (10), 7.105 (3), 12.379 (6)
β (°)	103.020 (9)
V (Å³)	1657.9 (14)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.61
Crystal size (mm)	0.26 × 0.21 × 0.18

Data collection
Diffractometer	Bruker APEX CCD
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.858, 0.896
No. of measured, independent and observed [I > 2σ(I)] reflections	16990, 3795, 3435
R_int	0.055
(sin θ/λ)_max (Å⁻¹)	0.649

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.038, 0.105, 1.02
No. of reflections	3795
No. of parameters	253
No. of restraints	9
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.29, −0.47

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4A···O5ⁱ	0.82	1.82	2.605 (2)	160
O6—H6A···O1ⁱⁱ	0.82	1.78	2.574 (2)	164
O7—H7A···O3ⁱⁱⁱ	0.831 (9)	1.923 (10)	2.746 (2)	170 (3)
O7—H7B···O1W^iv	0.82	2.05	2.791 (2)	151
O8—H8A···O1	0.82	1.98	2.697 (2)	145
O8—H8B···O1W	0.867 (9)	1.942 (11)	2.797 (2)	169 (2)
O1W—H1WA···O8^v	0.847 (10)	2.120 (11)	2.957 (2)	169 (3)
O1W—H1WB···O3^vi	0.845 (10)	2.150 (16)	2.937 (2)	155 (3)

Symmetry codes: (i) −x+1, y+1/2, −z+3/2; (ii) −x+1, y−1/2, −z+5/2; (iii) −x, y−1/2, −z+3/2; (iv) x, −y+1/2, z−1/2; (v) −x, y+1/2, −z+5/2; (vi) x, y, z+1.

References

Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Kitagawa, S., Kitaura, R. & Noro, S. (2004). Angew. Chem. Int. Ed. 43, 2334–2375. Web of Science CrossRef CAS Google Scholar
Moulton, B. & Zaworotko, M. (2001). Chem. Rev. 101, 1629–1658. Web of Science CrossRef PubMed CAS Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar

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