Diaqua-bis(2-pyridylphospho-nato N-oxide-κO,O)cobalt(II).

In the title complex, [Co(C(5)H(5)NO(4)P)(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 2-phospho-nato-pyridine N-oxide ligands and two O atoms from two water ligands in a slightly distorted octa-hedral environment. Mol-ecules are inter-linked by three O-H⋯O hydrogen bonds and one weak C-H⋯O inter-action, forming a three-dimensional supra-molecular structure.

Related literature

For new open frameworks based on metal pyridylphospho­nates, see: Ayyappan et al. (2001 ▶). For two-dimensional Cu-phospho­nates, see: Ma et al. (2006 ▶). For one-dimensional Cu-phospho­nates containing bridging ligands, see: Ma et al. (2007 ▶). For catalytic and magnetic properties of metal phospho­nates, see: Cao et al. (1992 ▶). For the layered structures of monophospho­nic acids and transition metal ions, see Clearfield (1998 ▶). For a tetra­aqua-Co(II)-4-hydroxy­pyridine-2,6-dicarboxyl­ate structure, see: Cui et al. (2006 ▶). For weak C—H⋯O hydrogen-bonding contacts, see: Desiraju & Steiner (2001 ▶). For the synthesis of the ligand (2-pyridyl-N-oxide)phospho­nic acid, see: McCabe et al. (1987 ▶).

Experimental

Crystal data

[Co(C5H5NO4P)2(H2O)2]

M = 443.10

Monoclinic,

a = 4.7899 (10) Å

b = 12.075 (2) Å

c = 14.162 (3) Å

β = 99.51 (3)°

V = 807.8 (3) Å3

Z = 2

Mo Kα radiation

μ = 1.32 mm−1

T = 293 (2) K

0.5 × 0.3 × 0.2 mm

Data collection

Rigaku SCX mini diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.625, T max = 0.766

8068 measured reflections

1848 independent reflections

1373 reflections with I > 2σ(I)

R int = 0.083

Refinement

R[F 2 > 2σ(F 2)] = 0.051

wR(F 2) = 0.109

S = 1.05

1848 reflections

127 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.39 e Å−3

Δρmin = −0.45 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL/PC (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL/PC and PLATON (Spek, 2003 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808037185/si2126sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808037185/si2126Isup2.hkl

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

[Co(C5H5NO4P)2(H2O)2]	F000 = 450
Mr = 443.10	Dx = 1.822 Mg m−3
Monoclinic, P21/n	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 6955 reflections
a = 4.7899 (10) Å	θ = 3.4–27.7º
b = 12.075 (2) Å	µ = 1.32 mm−1
c = 14.162 (3) Å	T = 293 (2) K
β = 99.51 (3)º	Needle, pink
V = 807.8 (3) Å3	0.5 × 0.3 × 0.2 mm
Z = 2

Rigaku MACHINE? diffractometer	1848 independent reflections
Radiation source: fine-focus sealed tube	1373 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.083
Detector resolution: 13.6612 pixels mm-1	θmax = 27.5º
T = 293(2) K	θmin = 3.4º
dtfind.ref scans	h = −6→6
Absorption correction: multi-scan(CrystalClear; Rigaku, 2005)	k = −15→15
Tmin = 0.625, Tmax = 0.766	l = −18→18
8068 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.051	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.109	w = 1/[σ2(Fo2) + (0.0457P)2 + 0.1404P] where P = (Fo2 + 2Fc2)/3
S = 1.05	(Δ/σ)max < 0.001
1848 reflections	Δρmax = 0.39 e Å−3
127 parameters	Δρmin = −0.45 e Å−3
Primary atom site location: structure-invariant direct methods	Extinction correction: none

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.

	x	y	z	Uiso*/Ueq
Co1	0.0000	0.0000	0.5000	0.0251 (2)
P1	0.06589 (18)	0.23457 (7)	0.41631 (6)	0.0247 (2)
O1	0.2057 (5)	0.14984 (17)	0.48661 (15)	0.0265 (5)
O2	−0.1949 (5)	0.2903 (2)	0.43729 (17)	0.0367 (6)
O3	0.2811 (5)	0.3247 (2)	0.39564 (18)	0.0328 (6)
H3A	0.455 (9)	0.307 (3)	0.406 (3)	0.055 (14)*
O4	−0.2925 (5)	0.0442 (2)	0.37548 (16)	0.0326 (6)
O1W	0.2669 (6)	−0.0782 (3)	0.4170 (2)	0.0317 (6)
H1WA	0.362 (8)	−0.043 (3)	0.389 (3)	0.031 (12)*
H1WB	0.362 (9)	−0.120 (4)	0.449 (3)	0.057 (17)*
N1	−0.1928 (6)	0.0750 (2)	0.29606 (19)	0.0281 (7)
C1	−0.0157 (7)	0.1641 (3)	0.3010 (2)	0.0273 (8)
C2	0.0908 (8)	0.1928 (3)	0.2193 (3)	0.0365 (9)
H2	0.2141	0.2525	0.2210	0.044*
C3	0.0168 (9)	0.1342 (3)	0.1355 (3)	0.0450 (10)
H3	0.0910	0.1534	0.0811	0.054*
C4	−0.1695 (9)	0.0462 (4)	0.1332 (3)	0.0465 (11)
H4	−0.2257	0.0071	0.0767	0.056*
C5	−0.2703 (9)	0.0173 (3)	0.2146 (3)	0.0407 (10)
H5	−0.3930	−0.0426	0.2138	0.049*

	U11	U22	U33	U12	U13	U23
Co1	0.0192 (4)	0.0303 (4)	0.0261 (4)	−0.0024 (3)	0.0050 (3)	0.0041 (3)
P1	0.0175 (5)	0.0272 (5)	0.0299 (5)	−0.0009 (4)	0.0049 (4)	0.0017 (4)
O1	0.0208 (12)	0.0281 (12)	0.0301 (13)	−0.0053 (10)	0.0031 (10)	0.0049 (10)
O2	0.0216 (14)	0.0389 (15)	0.0494 (16)	0.0026 (12)	0.0056 (12)	−0.0042 (12)
O3	0.0177 (14)	0.0330 (14)	0.0464 (16)	−0.0028 (12)	0.0010 (12)	0.0074 (11)
O4	0.0244 (14)	0.0436 (15)	0.0301 (13)	−0.0085 (11)	0.0050 (11)	0.0067 (11)
O1W	0.0271 (15)	0.0354 (16)	0.0339 (16)	−0.0008 (14)	0.0084 (13)	0.0033 (13)
N1	0.0279 (16)	0.0325 (16)	0.0232 (15)	0.0009 (14)	0.0020 (12)	0.0032 (12)
C1	0.0207 (18)	0.0320 (19)	0.0288 (18)	0.0021 (16)	0.0033 (15)	0.0034 (15)
C2	0.035 (2)	0.040 (2)	0.037 (2)	0.0009 (18)	0.0113 (18)	0.0096 (17)
C3	0.056 (3)	0.053 (3)	0.028 (2)	0.011 (2)	0.0147 (19)	0.0060 (18)
C4	0.062 (3)	0.044 (2)	0.031 (2)	0.010 (2)	0.002 (2)	−0.0053 (18)
C5	0.046 (3)	0.037 (2)	0.037 (2)	−0.0031 (19)	−0.0016 (19)	−0.0040 (17)

Co1—O1	2.084 (2)	O1W—H1WA	0.77 (4)
Co1—O1i	2.084 (2)	O1W—H1WB	0.77 (4)
Co1—O1Wi	2.099 (3)	N1—C5	1.346 (4)
Co1—O1W	2.099 (3)	N1—C1	1.365 (4)
Co1—O4	2.131 (2)	C1—C2	1.383 (5)
Co1—O4i	2.131 (2)	C2—C3	1.377 (5)
P1—O2	1.491 (2)	C2—H2	0.9300
P1—O1	1.505 (2)	C3—C4	1.384 (6)
P1—O3	1.560 (3)	C3—H3	0.9300
P1—C1	1.826 (3)	C4—C5	1.367 (5)
O3—H3A	0.85 (4)	C4—H4	0.9300
O4—N1	1.345 (3)	C5—H5	0.9300
O1—Co1—O1i	180.0	N1—O4—Co1	119.04 (18)
O1—Co1—O1Wi	90.07 (11)	Co1—O1W—H1WA	120 (3)
O1i—Co1—O1Wi	89.93 (11)	Co1—O1W—H1WB	108 (3)
O1—Co1—O1W	89.93 (11)	H1WA—O1W—H1WB	108 (4)
O1i—Co1—O1W	90.07 (11)	O4—N1—C5	119.2 (3)
O1Wi—Co1—O1W	180.000 (1)	O4—N1—C1	118.6 (3)
O1—Co1—O4	87.91 (9)	C5—N1—C1	122.2 (3)
O1i—Co1—O4	92.09 (9)	N1—C1—C2	117.8 (3)
O1Wi—Co1—O4	88.45 (10)	N1—C1—P1	116.9 (2)
O1W—Co1—O4	91.55 (10)	C2—C1—P1	125.3 (3)
O1—Co1—O4i	92.09 (9)	C3—C2—C1	120.9 (4)
O1i—Co1—O4i	87.91 (9)	C3—C2—H2	119.5
O1Wi—Co1—O4i	91.55 (10)	C1—C2—H2	119.5
O1W—Co1—O4i	88.45 (10)	C2—C3—C4	119.2 (4)
O4—Co1—O4i	180.00 (9)	C2—C3—H3	120.4
O2—P1—O1	118.07 (14)	C4—C3—H3	120.4
O2—P1—O3	108.89 (15)	C5—C4—C3	119.5 (4)
O1—P1—O3	111.28 (14)	C5—C4—H4	120.2
O2—P1—C1	109.02 (15)	C3—C4—H4	120.2
O1—P1—C1	106.32 (14)	N1—C5—C4	120.3 (4)
O3—P1—C1	101.99 (15)	N1—C5—H5	119.9
P1—O1—Co1	119.01 (13)	C4—C5—H5	119.9
P1—O3—H3A	117 (3)
O2—P1—O1—Co1	68.83 (18)	O4—N1—C1—P1	−0.7 (4)
O3—P1—O1—Co1	−164.20 (13)	C5—N1—C1—P1	179.3 (3)
C1—P1—O1—Co1	−53.93 (18)	O2—P1—C1—N1	−68.0 (3)
O1Wi—Co1—O1—P1	−78.04 (16)	O1—P1—C1—N1	60.3 (3)
O1W—Co1—O1—P1	101.96 (16)	O3—P1—C1—N1	176.9 (2)
O4—Co1—O1—P1	10.41 (15)	O2—P1—C1—C2	113.0 (3)
O4i—Co1—O1—P1	−169.59 (15)	O1—P1—C1—C2	−118.7 (3)
O1—Co1—O4—N1	52.1 (2)	O3—P1—C1—C2	−2.0 (3)
O1i—Co1—O4—N1	−127.9 (2)	N1—C1—C2—C3	0.9 (5)
O1Wi—Co1—O4—N1	142.2 (2)	P1—C1—C2—C3	179.9 (3)
O1W—Co1—O4—N1	−37.8 (2)	C1—C2—C3—C4	0.8 (6)
Co1—O4—N1—C5	121.0 (3)	C2—C3—C4—C5	−1.8 (6)
Co1—O4—N1—C1	−59.0 (3)	O4—N1—C5—C4	−179.3 (3)
O4—N1—C1—C2	178.3 (3)	C1—N1—C5—C4	0.7 (5)
C5—N1—C1—C2	−1.7 (5)	C3—C4—C5—N1	1.1 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···O1ii	0.77 (4)	2.15 (5)	2.803 (4)	142 (4)
O3—H3A···O2iii	0.85 (4)	1.68 (4)	2.516 (3)	171 (4)
O1W—H1WA···O4iii	0.77 (4)	2.00 (4)	2.719 (4)	155 (4)
C3—H3···O2iv	0.93	2.52	3.449 (5)	178

Co1—O1	2.084 (2)
Co1—O1W	2.099 (3)
Co1—O4	2.131 (2)

O1—Co1—O1W	89.93 (11)
O1—Co1—O4	87.91 (9)
O1W—Co1—O4	91.55 (10)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WB⋯O1i	0.77 (4)	2.15 (5)	2.803 (4)	142 (4)
O3—H3A⋯O2ii	0.85 (4)	1.68 (4)	2.516 (3)	171 (4)
O1W—H1WA⋯O4ii	0.77 (4)	2.00 (4)	2.719 (4)	155 (4)
C3—H3⋯O2iii	0.93	2.52	3.449 (5)	178

Symmetry codes: (i) ; (ii) ; (iii) .