Diaqua-bis-(pyrazine-2-carboxamide-κ(2)N(1),O)cobalt(II) dinitrate.

The asymmetric unit of the title complex, [Co(C(5)H(5)N(3)O)(2)(H(2)O)(2)](NO(3))(2), contains one half of a Co(II) cationic unit and a nitrate anion. The entire [Co(C(5)H(5)N(3)O)(2)(H(2)O)(2)](2+) cationic unit is completed by the application of inversion symmetry at the Co(II) site, generating a six-coordinate distorted octa-hedral environment for the metal ion. The chelating pyrazine-2-carboxamide mol-ecules are bound to cobalt via N and O atoms, forming a square plane, while the remaining two trans positions in the octa-hedron are occupied by two coordinated water mol-ecules.

Related literature

For the monodentate coordination mode of the pyrazine-2-carboxamide ligand, see: Azhdari Tehrani et al. (2010 ▶); Mir Mohammad Sadegh et al. (2010 ▶); Goher & Mautner (1999 ▶, 2001 ▶). For the chelating bidentate coordination mode, see: Tanase et al. (2008 ▶); Prins et al. (2007 ▶); Sekisaki (1973 ▶). For coordination by pyrazine carboxamide moieties, see: Hausmann & Brooker (2004 ▶); Cati & Stoeckli-Evans (2004 ▶).

Experimental

Crystal data

[Co(C5H5N3O)2(H2O)2](NO3)2

M = 465.22

Monoclinic,

a = 10.149 (5) Å

b = 6.715 (3) Å

c = 13.080 (5) Å

β = 104.397 (4)°

V = 863.4 (7) Å3

Z = 2

Mo Kα radiation

μ = 1.07 mm−1

T = 295 K

0.20 × 0.18 × 0.18 mm

Data collection

Rigaku R-AXIS IV++ diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2000 ▶) T min = 0.815, T max = 0.831

4254 measured reflections

1958 independent reflections

1831 reflections with I > 2σ(I)

R int = 0.023

Refinement

R[F 2 > 2σ(F 2)] = 0.033

wR(F 2) = 0.097

S = 1.07

1958 reflections

140 parameters

2 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.42 e Å−3

Δρmin = −0.55 e Å−3

Data collection: CrystalClear (Rigaku, 2000 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR92 (Altomare et al., 1993 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: WinGX (Farrugia, 1999 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812012573/mw2053sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812012573/mw2053Isup2.hkl

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

[Co(C5H5N3O)2(H2O)2](NO3)2	F(000) = 474
Mr = 465.22	Dx = 1.789 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybc	Cell parameters from 62 reflections
a = 10.149 (5) Å	θ = 1.6–30.1°
b = 6.715 (3) Å	µ = 1.07 mm−1
c = 13.080 (5) Å	T = 295 K
β = 104.397 (4)°	Block, orange
V = 863.4 (7) Å3	0.2 × 0.18 × 0.18 mm
Z = 2

Rigaku R-AXIS IV++ diffractometer	1958 independent reflections
Confocal monochromator	1831 reflections with I > 2σ(I)
Detector resolution: 10 pixels mm-1	Rint = 0.023
φ scans	θmax = 30.1°, θmin = 1.6°
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000)	h = −13→14
Tmin = 0.815, Tmax = 0.831	k = −7→9
4254 measured reflections	l = −13→18

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)] = 0.033	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.097	w = 1/[σ2(Fo2) + (0.0597P)2 + 0.1848P] where P = (Fo2 + 2Fc2)/3
S = 1.07	(Δ/σ)max < 0.001
1958 reflections	Δρmax = 0.42 e Å−3
140 parameters	Δρmin = −0.55 e Å−3
2 restraints	Extinction correction: SHELXL
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.058 (5)

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
C1	−0.13028 (17)	0.3679 (3)	0.37319 (14)	0.0252 (4)
H1	−0.045	0.4279	0.3917	0.03*
C2	−0.2368 (2)	0.4620 (3)	0.30214 (17)	0.0312 (4)
H2	−0.2209	0.5835	0.2733	0.037*
C3	−0.38018 (17)	0.2122 (3)	0.32023 (14)	0.0265 (4)
H3	−0.4668	0.1565	0.305	0.032*
C4	−0.27504 (15)	0.1155 (2)	0.38998 (12)	0.0187 (3)
C5	−0.28494 (16)	−0.0812 (3)	0.44282 (13)	0.0233 (4)
N1	−0.14921 (13)	0.1933 (2)	0.41483 (10)	0.0190 (3)
N2	−0.36101 (16)	0.3835 (3)	0.27411 (13)	0.0328 (4)
N3	−0.40489 (16)	−0.1673 (3)	0.42833 (14)	0.0338 (4)
H3A	−0.4122	−0.2795	0.4581	0.041*
H3B	−0.4758	−0.1112	0.3891	0.041*
N4	0.73095 (19)	−0.0030 (2)	0.13278 (13)	0.0257 (4)
O1	−0.17918 (12)	−0.1555 (2)	0.49866 (11)	0.0307 (3)
O2	0.67682 (16)	−0.1413 (2)	0.16811 (14)	0.0475 (4)
O3	0.67169 (18)	0.0854 (3)	0.05233 (14)	0.0574 (5)
O4	0.85161 (15)	0.0470 (2)	0.18035 (12)	0.0361 (3)
Co1	0	0	0.5	0.01880 (16)
O1W	0.00264 (16)	−0.1345 (2)	0.35909 (11)	0.0400 (4)
H2W	0.059 (2)	−0.215 (3)	0.349 (2)	0.048*
H1W	−0.045 (2)	−0.094 (4)	0.3028 (11)	0.048*

	U11	U22	U33	U12	U13	U23
C1	0.0174 (8)	0.0248 (9)	0.0307 (9)	−0.0021 (6)	0.0005 (7)	0.0021 (6)
C2	0.0257 (10)	0.0232 (8)	0.0405 (11)	0.0023 (7)	−0.0002 (8)	0.0086 (8)
C3	0.0129 (8)	0.0289 (9)	0.0322 (9)	0.0019 (6)	−0.0047 (7)	0.0007 (7)
C4	0.0136 (7)	0.0203 (8)	0.0204 (7)	0.0010 (6)	0.0008 (6)	−0.0017 (6)
C5	0.0165 (8)	0.0267 (9)	0.0240 (8)	−0.0016 (7)	0.0000 (6)	0.0020 (6)
N1	0.0124 (6)	0.0228 (7)	0.0194 (6)	0.0017 (5)	−0.0008 (5)	0.0004 (5)
N2	0.0210 (8)	0.0292 (8)	0.0409 (9)	0.0047 (6)	−0.0061 (7)	0.0078 (6)
N3	0.0166 (7)	0.0363 (9)	0.0426 (9)	−0.0074 (6)	−0.0040 (6)	0.0115 (7)
N4	0.0229 (9)	0.0313 (9)	0.0223 (8)	0.0009 (5)	0.0041 (7)	0.0009 (5)
O1	0.0150 (6)	0.0337 (7)	0.0383 (7)	−0.0011 (5)	−0.0027 (5)	0.0143 (6)
O2	0.0453 (9)	0.0434 (9)	0.0557 (10)	−0.0129 (7)	0.0163 (8)	0.0063 (7)
O3	0.0407 (9)	0.0808 (14)	0.0426 (9)	0.0083 (9)	−0.0048 (7)	0.0283 (9)
O4	0.0270 (8)	0.0405 (8)	0.0351 (8)	−0.0068 (6)	−0.0031 (6)	0.0039 (6)
Co1	0.0103 (2)	0.0237 (2)	0.0192 (2)	0.00234 (10)	−0.00225 (14)	0.00248 (10)
O1W	0.0415 (9)	0.0490 (9)	0.0237 (7)	0.0229 (7)	−0.0031 (6)	−0.0045 (6)

C1—N1	1.327 (2)	N3—H3A	0.86
C1—C2	1.390 (3)	N3—H3B	0.86
C1—H1	0.93	N4—O2	1.226 (2)
C2—N2	1.330 (3)	N4—O3	1.227 (2)
C2—H2	0.93	N4—O4	1.273 (2)
C3—N2	1.335 (3)	O1—Co1	2.0934 (14)
C3—C4	1.382 (2)	Co1—O1W	2.0586 (15)
C3—H3	0.93	Co1—O1Wi	2.0586 (15)
C4—N1	1.343 (2)	Co1—O1i	2.0934 (14)
C4—C5	1.505 (2)	Co1—N1i	2.0931 (14)
C5—O1	1.243 (2)	O1W—H2W	0.820 (2)
C5—N3	1.318 (2)	O1W—H1W	0.820 (2)
N1—Co1	2.0931 (14)
N1—C1—C2	120.52 (16)	O2—N4—O3	121.3 (2)
N1—C1—H1	119.7	O2—N4—O4	118.83 (18)
C2—C1—H1	119.7	O3—N4—O4	119.88 (17)
N2—C2—C1	122.04 (18)	C5—O1—Co1	115.20 (11)
N2—C2—H2	119	O1W—Co1—O1Wi	180
C1—C2—H2	119	O1W—Co1—O1i	91.24 (7)
N2—C3—C4	121.87 (16)	O1Wi—Co1—O1i	88.76 (7)
N2—C3—H3	119.1	O1W—Co1—O1	88.76 (7)
C4—C3—H3	119.1	O1Wi—Co1—O1	91.24 (7)
N1—C4—C3	120.57 (15)	O1i—Co1—O1	180
N1—C4—C5	113.48 (13)	O1W—Co1—N1	87.95 (6)
C3—C4—C5	125.94 (15)	O1Wi—Co1—N1	92.05 (6)
O1—C5—N3	122.68 (17)	O1i—Co1—N1	101.95 (6)
O1—C5—C4	118.41 (14)	O1—Co1—N1	78.05 (6)
N3—C5—C4	118.91 (15)	O1W—Co1—N1i	92.05 (6)
C1—N1—C4	118.09 (14)	O1Wi—Co1—N1i	87.95 (6)
C1—N1—Co1	127.39 (11)	O1i—Co1—N1i	78.05 (6)
C4—N1—Co1	113.95 (11)	O1—Co1—N1i	101.95 (6)
C2—N2—C3	116.81 (16)	N1—Co1—N1i	180
C5—N3—H3A	120	Co1—O1W—H2W	127 (2)
C5—N3—H3B	120	Co1—O1W—H1W	122 (2)
H3A—N3—H3B	120	H2W—O1W—H1W	110 (3)
N1—C1—C2—N2	0.8 (3)	N3—C5—O1—Co1	175.70 (14)
N2—C3—C4—N1	0.9 (3)	C4—C5—O1—Co1	−4.4 (2)
N2—C3—C4—C5	−177.61 (17)	C5—O1—Co1—O1W	−81.16 (14)
N1—C4—C5—O1	−3.1 (2)	C5—O1—Co1—O1Wi	98.84 (14)
C3—C4—C5—O1	175.52 (17)	C5—O1—Co1—N1	7.01 (13)
N1—C4—C5—N3	176.79 (15)	C5—O1—Co1—N1i	−172.99 (13)
C3—C4—C5—N3	−4.6 (3)	C1—N1—Co1—O1W	−90.46 (15)
C2—C1—N1—C4	−2.9 (2)	C4—N1—Co1—O1W	80.57 (12)
C2—C1—N1—Co1	167.77 (14)	C1—N1—Co1—O1Wi	89.54 (15)
C3—C4—N1—C1	2.1 (2)	C4—N1—Co1—O1Wi	−99.43 (12)
C5—C4—N1—C1	−179.19 (14)	C1—N1—Co1—O1i	0.38 (15)
C3—C4—N1—Co1	−169.81 (13)	C4—N1—Co1—O1i	171.41 (11)
C5—C4—N1—Co1	8.89 (17)	C1—N1—Co1—O1	−179.62 (15)
C1—C2—N2—C3	2.2 (3)	C4—N1—Co1—O1	−8.60 (11)
C4—C3—N2—C2	−3.0 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O4ii	0.82 (1)	1.93 (1)	2.742 (2)	170 (3)
O1W—H2W···O4iii	0.82 (1)	1.92 (1)	2.722 (2)	164 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1W⋯O4i	0.82 (1)	1.93 (1)	2.742 (2)	170 (3)
O1W—H2W⋯O4ii	0.82 (1)	1.92 (1)	2.722 (2)	164 (3)

Symmetry codes: (i) ; (ii) .