Diaqua-bis-(5-methyl-pyrazine-2-carboxyl-ato-κN,O)cobalt(II) dihydrate.

In the title complex, [Co(C(6)H(5)N(2)O(2))(2)(H(2)O)(2)]·2H(2)O, the coordination geometry of the Co(2+) cation is distorted octa-hedral, with two N atoms and two O atoms from two 5-methyl-pyrazine-2-carboxyl-ate ligands in the equatorial plane. The two remaining coordination sites are occupied by two water mol-ecules. In addition, there are two uncoordinated water mol-ecules in the asymmetric unit. The crystal structure is stabilized by a network of O-H⋯O and O-H⋯N hydrogen-bonding inter-actions, forming a three-dimensional structure.

Related literature

For related structures, see: Chapman et al. (2002 ▶); Fan et al. (2007 ▶); Liu et al. (2007 ▶); Wang et al. (2008 ▶). For their applications, see: Tanase et al. (2006 ▶); Ptasiewicz-Bak & Leciejewicz (2000 ▶).

Experimental

Crystal data

[Co(C6H5N2O2)2(H2O)2]·2H2O

M = 405.23

Monoclinic,

a = 10.092 (3) Å

b = 13.588 (4) Å

c = 12.287 (4) Å

β = 102.961 (6)°

V = 1642.1 (9) Å3

Z = 4

Mo Kα radiation

μ = 1.10 mm−1

T = 298 K

0.27 × 0.19 × 0.12 mm

Data collection

Bruker SMART APEX diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1997 ▶) T min = 0.797, T max = 0.902

8089 measured reflections

2914 independent reflections

2150 reflections with I > 2σ(I)

R int = 0.030

Refinement

R[F 2 > 2σ(F 2)] = 0.031

wR(F 2) = 0.075

S = 1.02

2914 reflections

298 parameters

All H-atom parameters refined

Δρmax = 0.29 e Å−3

Δρmin = −0.27 e Å−3

Data collection: SMART (Bruker, 2002 ▶); cell refinement: SAINT (Bruker, 2002 ▶); 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.

Crystal structure: contains datablock(s) I. DOI: 10.1107/S1600536811038591/ru2012sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811038591/ru2012Isup2.hkl

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

[Co(C6H5N2O2)2(H2O)2]·2H2O	F(000) = 836
Mr = 405.23	Dx = 1.639 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 3524 reflections
a = 10.092 (3) Å	θ = 2.0–25.1°
b = 13.588 (4) Å	µ = 1.10 mm−1
c = 12.287 (4) Å	T = 298 K
β = 102.961 (6)°	Block, red
V = 1642.1 (9) Å3	0.27 × 0.19 × 0.12 mm
Z = 4

Bruker SMART APEX diffractometer	2914 independent reflections
Radiation source: fine-focus sealed tube	2150 reflections with I > 2σ(I)
graphite	Rint = 0.030
ω scans	θmax = 25.1°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1997)	h = −10→12
Tmin = 0.797, Tmax = 0.902	k = −15→16
8089 measured reflections	l = −10→14

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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075	All H-atom parameters refined
S = 1.02	w = 1/[σ2(Fo2) + (0.035P)2 + 0.2465P] where P = (Fo2 + 2Fc2)/3
2914 reflections	(Δ/σ)max = 0.001
298 parameters	Δρmax = 0.29 e Å−3
0 restraints	Δρmin = −0.27 e Å−3

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	0.24651 (3)	0.38090 (2)	0.97992 (3)	0.03100 (12)
O1	0.44853 (15)	0.40135 (12)	1.05505 (13)	0.0362 (4)
O3	0.04518 (15)	0.35626 (13)	0.90725 (13)	0.0366 (4)
O5	0.2709 (2)	0.23572 (17)	1.0370 (2)	0.0473 (6)
O2	0.59099 (16)	0.44209 (14)	1.21396 (14)	0.0444 (5)
N1	0.25942 (18)	0.33775 (14)	0.81864 (16)	0.0300 (5)
O6	0.23198 (19)	0.52962 (15)	0.92703 (19)	0.0396 (5)
N3	0.23215 (19)	0.42234 (14)	1.14178 (16)	0.0317 (5)
C1	0.4749 (2)	0.42518 (18)	1.1563 (2)	0.0341 (6)
N2	0.2339 (2)	0.29075 (15)	0.59604 (17)	0.0387 (5)
O4	−0.09886 (16)	0.30920 (13)	0.75154 (14)	0.0444 (5)
C8	0.1372 (2)	0.31958 (16)	0.75246 (19)	0.0295 (5)
C7	0.0172 (2)	0.32855 (17)	0.8068 (2)	0.0313 (6)
C10	0.3561 (2)	0.30930 (17)	0.6620 (2)	0.0350 (6)
C2	0.3548 (2)	0.43145 (17)	1.21038 (19)	0.0318 (6)
C5	0.1238 (3)	0.42804 (19)	1.1858 (2)	0.0368 (6)
C9	0.1266 (3)	0.2951 (2)	0.6420 (2)	0.0376 (6)
C12	0.3680 (3)	0.33191 (18)	0.7746 (2)	0.0348 (6)
C4	0.1354 (3)	0.43880 (19)	1.2999 (2)	0.0390 (6)
C11	0.4772 (4)	0.3074 (3)	0.6119 (3)	0.0500 (8)
N4	0.2575 (2)	0.44717 (16)	1.36849 (17)	0.0445 (6)
C3	0.3647 (3)	0.4445 (2)	1.3230 (2)	0.0426 (7)
C6	0.0139 (4)	0.4391 (3)	1.3499 (3)	0.0588 (9)
O7	0.2904 (2)	0.66789 (18)	0.10443 (19)	0.0497 (5)
O8	0.2210 (3)	0.06357 (19)	0.9342 (2)	0.0725 (8)
H7	0.048 (2)	0.2800 (17)	0.599 (2)	0.038 (7)*
H2	0.042 (2)	0.4240 (17)	1.141 (2)	0.032 (7)*
H6	0.455 (2)	0.3478 (16)	0.8176 (19)	0.032 (6)*
H1	0.445 (2)	0.4485 (18)	1.364 (2)	0.040 (8)*
H10	0.491 (3)	0.368 (2)	0.576 (3)	0.078 (11)*
H4	0.004 (4)	0.374 (3)	1.382 (4)	0.133 (18)*
H7WA	0.289 (3)	0.711 (2)	0.069 (3)	0.066 (13)*
H8	0.556 (4)	0.302 (2)	0.662 (3)	0.080 (12)*
H5	−0.056 (3)	0.441 (2)	1.306 (3)	0.071 (12)*
H9	0.475 (3)	0.257 (3)	0.567 (3)	0.075 (11)*
H3	0.007 (4)	0.494 (3)	1.396 (3)	0.100 (13)*
H7WB	0.221 (4)	0.673 (2)	0.140 (3)	0.092 (12)*
H6WA	0.251 (3)	0.561 (2)	0.979 (3)	0.050 (11)*
H6WB	0.295 (3)	0.540 (2)	0.886 (3)	0.064 (10)*
H8WA	0.214 (4)	0.021 (3)	0.975 (3)	0.082 (14)*
H8WB	0.186 (3)	0.052 (2)	0.878 (3)	0.065 (12)*
H5WB	0.253 (3)	0.190 (2)	1.000 (3)	0.058 (11)*
H5WA	0.301 (3)	0.224 (2)	1.095 (3)	0.057 (12)*

	U11	U22	U33	U12	U13	U23
Co1	0.02774 (19)	0.0445 (2)	0.02001 (18)	−0.00081 (15)	0.00368 (13)	−0.00206 (15)
O1	0.0313 (9)	0.0539 (11)	0.0236 (9)	−0.0024 (8)	0.0064 (7)	−0.0035 (8)
O3	0.0300 (9)	0.0571 (12)	0.0235 (10)	−0.0041 (8)	0.0075 (7)	−0.0046 (8)
O5	0.0590 (14)	0.0465 (14)	0.0291 (13)	−0.0018 (10)	−0.0054 (11)	0.0013 (11)
O2	0.0329 (10)	0.0684 (13)	0.0293 (10)	−0.0099 (9)	0.0012 (8)	−0.0023 (9)
N1	0.0270 (11)	0.0376 (11)	0.0251 (11)	0.0009 (9)	0.0055 (9)	0.0007 (9)
O6	0.0378 (11)	0.0499 (12)	0.0319 (11)	−0.0019 (9)	0.0094 (9)	0.0004 (10)
N3	0.0328 (11)	0.0384 (12)	0.0243 (11)	−0.0001 (9)	0.0071 (9)	−0.0015 (9)
C1	0.0329 (14)	0.0412 (15)	0.0266 (14)	−0.0031 (11)	0.0034 (11)	0.0021 (12)
N2	0.0441 (13)	0.0447 (13)	0.0296 (12)	−0.0051 (10)	0.0134 (10)	−0.0069 (10)
O4	0.0298 (10)	0.0716 (13)	0.0303 (10)	−0.0090 (9)	0.0034 (8)	−0.0097 (9)
C8	0.0337 (14)	0.0301 (13)	0.0247 (13)	−0.0022 (10)	0.0064 (11)	0.0014 (11)
C7	0.0307 (14)	0.0359 (14)	0.0267 (14)	−0.0003 (11)	0.0051 (11)	0.0028 (11)
C10	0.0386 (15)	0.0338 (14)	0.0350 (15)	0.0035 (11)	0.0133 (12)	0.0008 (11)
C2	0.0335 (14)	0.0353 (14)	0.0250 (13)	−0.0048 (11)	0.0034 (11)	−0.0005 (11)
C5	0.0340 (15)	0.0445 (16)	0.0305 (15)	0.0024 (12)	0.0043 (12)	−0.0008 (12)
C9	0.0365 (16)	0.0483 (17)	0.0280 (15)	−0.0085 (12)	0.0074 (12)	−0.0077 (12)
C12	0.0310 (15)	0.0411 (15)	0.0324 (15)	0.0020 (12)	0.0071 (12)	−0.0001 (12)
C4	0.0448 (16)	0.0422 (16)	0.0329 (15)	0.0039 (12)	0.0150 (13)	−0.0007 (12)
C11	0.047 (2)	0.062 (2)	0.046 (2)	0.0041 (16)	0.0222 (16)	−0.0038 (18)
N4	0.0486 (14)	0.0618 (16)	0.0248 (12)	−0.0028 (11)	0.0119 (11)	−0.0055 (11)
C3	0.0395 (17)	0.0593 (19)	0.0270 (15)	−0.0079 (14)	0.0030 (13)	−0.0077 (13)
C6	0.047 (2)	0.088 (3)	0.047 (2)	0.0062 (19)	0.0220 (17)	−0.004 (2)
O7	0.0454 (13)	0.0599 (15)	0.0466 (13)	0.0050 (10)	0.0164 (10)	0.0104 (12)
O8	0.114 (2)	0.0578 (16)	0.0327 (13)	−0.0154 (14)	−0.0111 (14)	0.0038 (13)

Co1—O3	2.0551 (17)	C8—C7	1.514 (3)
Co1—O1	2.0596 (17)	C10—C12	1.396 (3)
Co1—O5	2.090 (2)	C10—C11	1.487 (4)
Co1—N1	2.098 (2)	C2—C3	1.377 (3)
Co1—N3	2.103 (2)	C5—C4	1.388 (3)
Co1—O6	2.118 (2)	C5—H2	0.88 (2)
O1—C1	1.255 (3)	C9—H7	0.88 (2)
O3—C7	1.260 (3)	C12—H6	0.95 (2)
O5—H5WB	0.76 (3)	C4—N4	1.333 (3)
O5—H5WA	0.72 (3)	C4—C6	1.490 (4)
O2—C1	1.247 (3)	C11—H10	0.96 (3)
N1—C12	1.329 (3)	C11—H8	0.89 (4)
N1—C8	1.339 (3)	C11—H9	0.88 (3)
O6—H6WA	0.76 (3)	N4—C3	1.325 (3)
O6—H6WB	0.90 (3)	C3—H1	0.85 (2)
N3—C5	1.326 (3)	C6—H4	0.98 (4)
N3—C2	1.337 (3)	C6—H5	0.79 (3)
C1—C2	1.510 (3)	C6—H3	0.95 (4)
N2—C9	1.330 (3)	O7—H7WA	0.73 (3)
N2—C10	1.339 (3)	O7—H7WB	0.91 (4)
O4—C7	1.244 (3)	O8—H8WA	0.78 (4)
C8—C9	1.378 (3)	O8—H8WB	0.72 (3)
O3—Co1—O1	178.22 (7)	O3—C7—C8	115.5 (2)
O3—Co1—O5	91.29 (8)	N2—C10—C12	120.3 (2)
O1—Co1—O5	86.95 (8)	N2—C10—C11	118.5 (2)
O3—Co1—N1	78.99 (7)	C12—C10—C11	121.2 (3)
O1—Co1—N1	101.31 (7)	N3—C2—C3	119.6 (2)
O5—Co1—N1	91.47 (9)	N3—C2—C1	116.0 (2)
O3—Co1—N3	100.57 (7)	C3—C2—C1	124.4 (2)
O1—Co1—N3	79.12 (7)	N3—C5—C4	121.8 (2)
O5—Co1—N3	87.90 (9)	N3—C5—H2	119.1 (15)
N1—Co1—N3	179.22 (7)	C4—C5—H2	119.1 (15)
O3—Co1—O6	91.63 (7)	N2—C9—C8	122.6 (2)
O1—Co1—O6	90.12 (7)	N2—C9—H7	116.4 (16)
O5—Co1—O6	177.05 (9)	C8—C9—H7	121.0 (16)
N1—Co1—O6	89.52 (8)	N1—C12—C10	121.4 (2)
N3—Co1—O6	91.14 (9)	N1—C12—H6	120.7 (14)
C1—O1—Co1	116.60 (15)	C10—C12—H6	117.8 (14)
C7—O3—Co1	117.16 (14)	N4—C4—C5	120.3 (2)
Co1—O5—H5WB	125 (2)	N4—C4—C6	117.9 (3)
Co1—O5—H5WA	122 (3)	C5—C4—C6	121.8 (3)
H5WB—O5—H5WA	113 (3)	C10—C11—H10	113.4 (19)
C12—N1—C8	118.2 (2)	C10—C11—H8	114 (2)
C12—N1—Co1	129.26 (16)	H10—C11—H8	101 (3)
C8—N1—Co1	112.41 (14)	C10—C11—H9	111 (2)
Co1—O6—H6WA	107 (2)	H10—C11—H9	111 (3)
Co1—O6—H6WB	108.3 (18)	H8—C11—H9	106 (3)
H6WA—O6—H6WB	108 (3)	C3—N4—C4	117.2 (2)
C5—N3—C2	117.9 (2)	N4—C3—C2	123.0 (2)
C5—N3—Co1	129.72 (17)	N4—C3—H1	120.2 (17)
C2—N3—Co1	111.75 (14)	C2—C3—H1	116.7 (17)
O2—C1—O1	125.0 (2)	C4—C6—H4	109 (3)
O2—C1—C2	119.0 (2)	C4—C6—H5	114 (2)
O1—C1—C2	116.0 (2)	H4—C6—H5	99 (3)
C9—N2—C10	117.5 (2)	C4—C6—H3	115 (2)
N1—C8—C9	120.0 (2)	H4—C6—H3	117 (3)
N1—C8—C7	115.9 (2)	H5—C6—H3	102 (3)
C9—C8—C7	124.1 (2)	H7WA—O7—H7WB	108 (3)
O4—C7—O3	125.1 (2)	H8WA—O8—H8WB	111 (4)
O4—C7—C8	119.4 (2)
O3—Co1—O1—C1	−78 (2)	C12—N1—C8—C7	−179.3 (2)
O5—Co1—O1—C1	−86.91 (18)	Co1—N1—C8—C7	−2.8 (2)
N1—Co1—O1—C1	−177.79 (17)	Co1—O3—C7—O4	178.88 (19)
N3—Co1—O1—C1	1.54 (17)	Co1—O3—C7—C8	−1.4 (3)
O6—Co1—O1—C1	92.68 (18)	N1—C8—C7—O4	−177.4 (2)
O1—Co1—O3—C7	−100 (2)	C9—C8—C7—O4	3.0 (4)
O5—Co1—O3—C7	−91.29 (18)	N1—C8—C7—O3	2.9 (3)
N1—Co1—O3—C7	−0.04 (17)	C9—C8—C7—O3	−176.7 (2)
N3—Co1—O3—C7	−179.39 (17)	C9—N2—C10—C12	0.2 (4)
O6—Co1—O3—C7	89.15 (18)	C9—N2—C10—C11	−178.5 (3)
O3—Co1—N1—C12	177.6 (2)	C5—N3—C2—C3	1.1 (4)
O1—Co1—N1—C12	−4.2 (2)	Co1—N3—C2—C3	−170.9 (2)
O5—Co1—N1—C12	−91.4 (2)	C5—N3—C2—C1	−179.6 (2)
N3—Co1—N1—C12	−127 (5)	Co1—N3—C2—C1	8.4 (3)
O6—Co1—N1—C12	85.8 (2)	O2—C1—C2—N3	173.5 (2)
O3—Co1—N1—C8	1.64 (15)	O1—C1—C2—N3	−7.6 (3)
O1—Co1—N1—C8	179.85 (15)	O2—C1—C2—C3	−7.3 (4)
O5—Co1—N1—C8	92.67 (16)	O1—C1—C2—C3	171.7 (2)
N3—Co1—N1—C8	57 (6)	C2—N3—C5—C4	−2.8 (4)
O6—Co1—N1—C8	−90.12 (16)	Co1—N3—C5—C4	167.58 (18)
O3—Co1—N3—C5	1.9 (2)	C10—N2—C9—C8	1.4 (4)
O1—Co1—N3—C5	−176.4 (2)	N1—C8—C9—N2	−1.7 (4)
O5—Co1—N3—C5	−89.1 (2)	C7—C8—C9—N2	177.9 (2)
N1—Co1—N3—C5	−53 (6)	C8—N1—C12—C10	1.2 (4)
O6—Co1—N3—C5	93.7 (2)	Co1—N1—C12—C10	−174.60 (17)
O3—Co1—N3—C2	172.67 (16)	N2—C10—C12—N1	−1.5 (4)
O1—Co1—N3—C2	−5.55 (16)	C11—C10—C12—N1	177.1 (3)
O5—Co1—N3—C2	81.75 (17)	N3—C5—C4—N4	2.3 (4)
N1—Co1—N3—C2	117 (5)	N3—C5—C4—C6	−176.2 (3)
O6—Co1—N3—C2	−95.46 (17)	C5—C4—N4—C3	−0.1 (4)
Co1—O1—C1—O2	−178.67 (19)	C6—C4—N4—C3	178.5 (3)
Co1—O1—C1—C2	2.4 (3)	C4—N4—C3—C2	−1.5 (4)
C12—N1—C8—C9	0.3 (3)	N3—C2—C3—N4	1.0 (4)
Co1—N1—C8—C9	176.80 (19)	C1—C2—C3—N4	−178.2 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O7—H7WA···N2i	0.73 (3)	2.27 (3)	2.940 (3)	154 (4)
O7—H7WB···O4ii	0.91 (4)	2.02 (4)	2.915 (3)	168 (3)
O7—H7WB···O3ii	0.91 (4)	2.65 (4)	3.373 (3)	137 (3)
O6—H6WA···O7iii	0.76 (3)	2.09 (3)	2.838 (3)	170 (3)
O6—H6WB···O2iv	0.90 (3)	1.88 (3)	2.780 (3)	173 (3)
O6—H6WB···O1iv	0.90 (3)	2.65 (3)	3.318 (3)	131 (2)
O8—H8WA···N4v	0.78 (4)	2.13 (4)	2.861 (4)	156 (4)
O8—H8WB···O2vi	0.72 (3)	2.03 (4)	2.731 (3)	165 (4)
O5—H5WB···O8	0.76 (3)	1.90 (3)	2.652 (4)	170 (3)
O5—H5WA···O4vii	0.72 (3)	2.02 (3)	2.738 (3)	174 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O7—H7WA⋯N2i	0.73 (3)	2.27 (3)	2.940 (3)	154 (4)
O7—H7WB⋯O4ii	0.91 (4)	2.02 (4)	2.915 (3)	168 (3)
O6—H6WA⋯O7iii	0.76 (3)	2.09 (3)	2.838 (3)	170 (3)
O6—H6WB⋯O2iv	0.90 (3)	1.88 (3)	2.780 (3)	173 (3)
O8—H8WA⋯N4v	0.78 (4)	2.13 (4)	2.861 (4)	156 (4)
O8—H8WB⋯O2vi	0.72 (3)	2.03 (4)	2.731 (3)	165 (4)
O5—H5WB⋯O8	0.76 (3)	1.90 (3)	2.652 (4)	170 (3)
O5—H5WA⋯O4vii	0.72 (3)	2.02 (3)	2.738 (3)	174 (3)

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