trans-Di-aqua-bis-(pyridazine-3-carboxyl-ato-κ(2) N (2),O)cobalt(II) dihydrate.

The title compound, [Co(C5H3N2O2)2(H2O)2]·2H2O, contains a Co(II) ion on an inversion center, exhibiting an octa-hedral coordination geometry. The equatorial plane is formed by two trans-related N,O-bidentate pyridazine-3-carboxyl-ate ligands and the axial positions are occupied by two water mol-ecules. The Co(II) complex mol-ecules are stacked in a column along the a-axis direction by an O-H⋯N hydrogen bond between the non-coordinating pyridazine N atom and the coordinating water mol-ecule. These columns are further connected into a layer parallel to the ac plane by additional hydrogen bonds involving the coordinating and non-coordinating water mol-ecules, and the non-coordinating carboxyl-ate O atom. The crystal packing is completed by inter-layer weak C-H⋯O inter-actions.

Related literature

For the isotypic zinc(II) and manganese(II) complexes, see: Gryz et al. (2003 ▶); Ardiwlnata et al. (1989 ▶). For a related zinc(II) complex which does not contain non-coordinating water mol­ecules, see: Gryz et al. (2004 ▶).

Experimental

Crystal data

[Co(C5H3N2O2)2(H2O)2]·2H2O

M = 377.18

Triclinic,

a = 5.2934 (4) Å

b = 7.2817 (8) Å

c = 9.6196 (9) Å

α = 79.673 (8)°

β = 89.875 (7)°

γ = 72.321 (8)°

V = 347.01 (6) Å3

Z = 1

Mo Kα radiation

μ = 1.29 mm−1

T = 100 K

0.09 × 0.07 × 0.05 mm

Data collection

Agilent SuperNova diffractometer

Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011 ▶) T min = 0.907, T max = 0.967

2202 measured reflections

1369 independent reflections

1309 reflections with I > 2σ(I)

R int = 0.018

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.058

S = 1.08

1369 reflections

122 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.28 e Å−3

Δρmin = −0.31 e Å−3

Data collection: CrysAlis PRO (Agilent, 2011 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: OLEX2 (Dolomanov et al., 2009 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▶); software used to prepare material for publication: WinGX (Farrugia, 2012 ▶) and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813017340/is5284sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813017340/is5284Isup2.hkl

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

[Co(C5H3N2O2)2(H2O)2]·2H2O	Z = 1
Mr = 377.18	F(000) = 193
Triclinic, P1	Dx = 1.805 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.2934 (4) Å	Cell parameters from 1404 reflections
b = 7.2817 (8) Å	θ = 2.2–27.8°
c = 9.6196 (9) Å	µ = 1.29 mm−1
α = 79.673 (8)°	T = 100 K
β = 89.875 (7)°	Prism, orange
γ = 72.321 (8)°	0.09 × 0.07 × 0.05 mm
V = 347.01 (6) Å3

Agilent SuperNova Single source at offset diffractometer	1369 independent reflections
Radiation source: SuperNova (Mo) X-ray Source	1309 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.018
Detector resolution: 16.2439 pixels mm-1	θmax = 26°, θmin = 2.2°
ω scans	h = −6→6
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011)	k = −8→7
Tmin = 0.907, Tmax = 0.967	l = −11→11
2202 measured reflections

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)] = 0.026	Hydrogen site location: difference Fourier map
wR(F2) = 0.058	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ2(Fo2) + (0.0165P)2 + 0.2394P] where P = (Fo2 + 2Fc2)/3
1369 reflections	(Δ/σ)max < 0.001
122 parameters	Δρmax = 0.28 e Å−3
4 restraints	Δρmin = −0.31 e Å−3

Experimental. IR (cm-1): 3500(s), 3320(s), 3229(s), 3075(s), 1626(s), 1580(m), 1559(s), 1451(w), 1385(w), 1227(w), 1163(w), 1090(w), 1074(w), 1034(w), 988(m), 851(m), 783(m), 721(m), 675(m), 536(w), 440(w).

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	0.5	0.5	0.5	0.00870 (12)
O1W	0.3333 (3)	0.3129 (2)	0.41228 (15)	0.0114 (3)
N1	−0.0009 (3)	0.8482 (2)	0.40078 (17)	0.0106 (3)
O1	0.7179 (3)	0.52521 (19)	0.32270 (14)	0.0108 (3)
O2	0.7178 (3)	0.7107 (2)	0.11041 (14)	0.0134 (3)
N2	0.2411 (3)	0.7466 (2)	0.36752 (17)	0.0097 (3)
O2W	0.2458 (3)	0.4748 (2)	0.13080 (16)	0.0164 (3)
C5	−0.0299 (4)	1.0868 (3)	0.1892 (2)	0.0143 (4)
H5	−0.1268	1.2074	0.1306	0.017*
C7	0.6162 (4)	0.6691 (3)	0.2244 (2)	0.0105 (4)
C3	0.3458 (4)	0.8063 (3)	0.2481 (2)	0.0098 (4)
C6	−0.1312 (4)	1.0140 (3)	0.3137 (2)	0.0123 (4)
H6	−0.3022	1.0865	0.3375	0.015*
C4	0.2144 (4)	0.9783 (3)	0.1543 (2)	0.0130 (4)
H4	0.2908	1.0191	0.0695	0.016*
H2WA	0.086 (3)	0.541 (3)	0.122 (3)	0.029 (7)*
H1WA	0.291 (5)	0.359 (3)	0.3285 (18)	0.024 (7)*
H2WB	0.281 (5)	0.420 (4)	0.062 (2)	0.032 (8)*
H1WB	0.214 (4)	0.281 (4)	0.454 (3)	0.031 (7)*

	U11	U22	U33	U12	U13	U23
Co1	0.0088 (2)	0.0093 (2)	0.00666 (19)	−0.00195 (15)	0.00114 (14)	0.00030 (14)
O1W	0.0119 (7)	0.0136 (7)	0.0087 (7)	−0.0048 (6)	0.0012 (6)	−0.0001 (6)
N1	0.0095 (8)	0.0113 (8)	0.0114 (8)	−0.0029 (7)	0.0008 (6)	−0.0036 (7)
O1	0.0104 (7)	0.0111 (7)	0.0088 (7)	−0.0019 (6)	0.0010 (5)	0.0012 (5)
O2	0.0161 (7)	0.0143 (7)	0.0089 (7)	−0.0045 (6)	0.0051 (6)	−0.0002 (6)
N2	0.0091 (8)	0.0116 (8)	0.0096 (8)	−0.0040 (7)	0.0008 (6)	−0.0035 (7)
O2W	0.0148 (8)	0.0210 (8)	0.0127 (8)	−0.0029 (7)	0.0002 (6)	−0.0060 (6)
C5	0.0163 (10)	0.0095 (10)	0.0146 (11)	−0.0021 (8)	−0.0025 (8)	0.0009 (8)
C7	0.0114 (9)	0.0104 (9)	0.0119 (10)	−0.0053 (8)	0.0002 (8)	−0.0046 (8)
C3	0.0103 (9)	0.0105 (9)	0.0097 (9)	−0.0037 (8)	0.0009 (7)	−0.0037 (8)
C6	0.0106 (10)	0.0127 (10)	0.0138 (10)	−0.0024 (8)	0.0005 (8)	−0.0049 (8)
C4	0.0160 (10)	0.0129 (10)	0.0102 (10)	−0.0057 (8)	0.0012 (8)	0.0002 (8)

Co1—O1	2.0689 (13)	O2—C7	1.249 (2)
Co1—O1i	2.0689 (13)	N2—C3	1.334 (2)
Co1—N2i	2.1023 (16)	O2W—H2WA	0.835 (17)
Co1—N2	2.1023 (16)	O2W—H2WB	0.824 (17)
Co1—O1W	2.1199 (14)	C5—C4	1.372 (3)
Co1—O1Wi	2.1199 (14)	C5—C6	1.395 (3)
O1W—H1WA	0.819 (16)	C5—H5	0.95
O1W—H1WB	0.822 (17)	C7—C3	1.520 (3)
N1—C6	1.330 (2)	C3—C4	1.391 (3)
N1—N2	1.341 (2)	C6—H6	0.95
O1—C7	1.259 (2)	C4—H4	0.95
O1—Co1—O1i	180	C3—N2—N1	121.11 (16)
O1—Co1—N2i	101.76 (6)	C3—N2—Co1	113.96 (13)
O1i—Co1—N2i	78.24 (6)	N1—N2—Co1	124.73 (12)
O1—Co1—N2	78.24 (6)	H2WA—O2W—H2WB	108 (3)
O1i—Co1—N2	101.76 (6)	C4—C5—C6	117.74 (18)
N2i—Co1—N2	180	C4—C5—H5	121.1
O1—Co1—O1W	89.54 (5)	C6—C5—H5	121.1
O1i—Co1—O1W	90.46 (5)	O2—C7—O1	126.21 (18)
N2i—Co1—O1W	89.58 (6)	O2—C7—C3	117.09 (17)
N2—Co1—O1W	90.42 (6)	O1—C7—C3	116.69 (16)
O1—Co1—O1Wi	90.46 (5)	N2—C3—C4	122.10 (18)
O1i—Co1—O1Wi	89.54 (5)	N2—C3—C7	114.00 (16)
N2i—Co1—O1Wi	90.42 (6)	C4—C3—C7	123.89 (17)
N2—Co1—O1Wi	89.58 (6)	N1—C6—C5	123.38 (18)
O1W—Co1—O1Wi	180.00 (4)	N1—C6—H6	118.3
Co1—O1W—H1WA	109.3 (17)	C5—C6—H6	118.3
Co1—O1W—H1WB	117.4 (18)	C5—C4—C3	117.37 (18)
H1WA—O1W—H1WB	112 (2)	C5—C4—H4	121.3
C6—N1—N2	118.24 (16)	C3—C4—H4	121.3
C7—O1—Co1	116.67 (12)
N2i—Co1—O1—C7	−176.98 (13)	Co1—O1—C7—C3	−0.1 (2)
N2—Co1—O1—C7	3.02 (13)	N1—N2—C3—C4	1.8 (3)
O1W—Co1—O1—C7	93.54 (13)	Co1—N2—C3—C4	−173.40 (14)
O1Wi—Co1—O1—C7	−86.46 (13)	N1—N2—C3—C7	−177.51 (15)
C6—N1—N2—C3	−2.1 (3)	Co1—N2—C3—C7	7.27 (19)
C6—N1—N2—Co1	172.59 (13)	O2—C7—C3—N2	175.85 (16)
O1—Co1—N2—C3	−5.73 (12)	O1—C7—C3—N2	−5.0 (2)
O1i—Co1—N2—C3	174.27 (12)	O2—C7—C3—C4	−3.5 (3)
O1W—Co1—N2—C3	−95.18 (13)	O1—C7—C3—C4	175.72 (17)
O1Wi—Co1—N2—C3	84.82 (13)	N2—N1—C6—C5	0.4 (3)
O1—Co1—N2—N1	179.25 (15)	C4—C5—C6—N1	1.5 (3)
O1i—Co1—N2—N1	−0.75 (15)	C6—C5—C4—C3	−1.7 (3)
O1W—Co1—N2—N1	89.80 (14)	N2—C3—C4—C5	0.2 (3)
O1Wi—Co1—N2—N1	−90.20 (14)	C7—C3—C4—C5	179.45 (17)
Co1—O1—C7—O2	179.04 (15)

D—H···A	D—H	H···A	D···A	D—H···A
O2W—H2WA···O2ii	0.83 (2)	1.96 (2)	2.787 (2)	175 (2)
O1W—H1WA···O2W	0.82 (2)	1.92 (2)	2.732 (2)	171 (3)
O2W—H2WB···O2iii	0.83 (2)	2.05 (2)	2.865 (2)	168 (3)
O1W—H1WB···N1iv	0.82 (2)	2.07 (3)	2.862 (2)	164 (3)
C4—H4···O2v	0.95	2.37	3.188 (2)	145
C6—H6···O1Wvi	0.95	2.33	3.264 (3)	166

Table 1

Selected bond lengths (Å)

Co1—O1	2.0689 (13)
Co1—N2	2.1023 (16)
Co1—O1W	2.1199 (14)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2W—H2WA⋯O2i	0.83 (2)	1.96 (2)	2.787 (2)	175 (2)
O1W—H1WA⋯O2W	0.82 (2)	1.92 (2)	2.732 (2)	171 (3)
O2W—H2WB⋯O2ii	0.83 (2)	2.05 (2)	2.865 (2)	168 (3)
O1W—H1WB⋯N1iii	0.82 (2)	2.07 (3)	2.862 (2)	164 (3)
C4—H4⋯O2iv	0.95	2.37	3.188 (2)	145
C6—H6⋯O1W v	0.95	2.33	3.264 (3)	166

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