Diaqua-bis-[5-(pyrazin-2-yl-κN(1))-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-κN(1)]cobalt(II) methanol disolvate.

The Co(II) ion in the title mononuclear compound, [Co(C(11)H(7)N(6))(2)(H(2)O)(2)]·2CH(3)OH, is located on an inversion center and is six-coordinated in a distorted octa-hedral geometry defined by four N atoms from two deprotonated 5-(pyrazin-2-yl-κN)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ide (ppt) ligands and two water mol-ecules. In the crystal, the complex mol-ecules and lattice methanol mol-ecules are linked via O-H⋯N and O-H⋯O hydrogen bonds, generating a two-dimensional supra-molecular network parallel to (001). π-π inter-actions between the triazole and pyrazine rings and between the pyridine rings are present [centroid-centroid distances = 3.686 (3) and 3.929 (4) Å, respectively].

Related literature

For coordination complexes based on N-involved polydentate ligands, see: Guo et al. (2010 ▶); Ha (2011 ▶); Sun et al. (2011 ▶); Tang et al. (2011 ▶); Yang et al. (2010 ▶). For related structures based on 5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole, see: Liu et al. (2009 ▶).

Experimental

Crystal data

[Co(C11H7N6)2(H2O)2]·2CH4O

M = 605.50

Monoclinic,

a = 11.462 (9) Å

b = 7.121 (5) Å

c = 16.116 (12) Å

β = 95.418 (14)°

V = 1309.6 (17) Å3

Z = 2

Mo Kα radiation

μ = 0.71 mm−1

T = 296 K

0.36 × 0.22 × 0.10 mm

Data collection

Bruker APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.783, T max = 0.932

6377 measured reflections

2307 independent reflections

1685 reflections with I > 2σ(I)

R int = 0.039

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.104

S = 1.03

2307 reflections

189 parameters

H-atom parameters constrained

Δρmax = 0.22 e Å−3

Δρmin = −0.31 e Å−3

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: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S160053681201495X/hy2533sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681201495X/hy2533Isup2.hkl

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

[Co(C11H7N6)2(H2O)2]·2CH4O	F(000) = 626
Mr = 605.50	Dx = 1.536 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 1325 reflections
a = 11.462 (9) Å	θ = 2.5–22.3°
b = 7.121 (5) Å	µ = 0.71 mm−1
c = 16.116 (12) Å	T = 296 K
β = 95.418 (14)°	Block, yellow
V = 1309.6 (17) Å3	0.36 × 0.22 × 0.10 mm
Z = 2

Bruker APEX CCD diffractometer	2307 independent reflections
Radiation source: fine-focus sealed tube	1685 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.039
φ and ω scans	θmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −13→13
Tmin = 0.783, Tmax = 0.932	k = −8→7
6377 measured reflections	l = −16→19

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.104	H-atom parameters constrained
S = 1.03	w = 1/[σ2(Fo2) + (0.0486P)2 + 0.3583P] where P = (Fo2 + 2Fc2)/3
2307 reflections	(Δ/σ)max < 0.001
189 parameters	Δρmax = 0.22 e Å−3
0 restraints	Δρmin = −0.31 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	0.0000	0.0000	0.0000	0.03537 (19)
O1	−0.09917 (17)	0.1407 (3)	0.08265 (12)	0.0466 (5)
H1A	−0.1489	0.0789	0.1075	0.070*
H1B	−0.1214	0.2496	0.0663	0.070*
O2	0.7363 (2)	−0.0266 (4)	0.16227 (19)	0.0799 (8)
H2	0.6906	−0.1150	0.1557	0.120*
N1	−0.06613 (19)	0.1782 (3)	−0.09975 (14)	0.0354 (6)
N2	−0.1322 (2)	0.4390 (4)	−0.22262 (17)	0.0549 (8)
N3	0.1212 (2)	0.2174 (3)	0.00719 (14)	0.0375 (6)
N4	0.2220 (2)	0.2651 (3)	0.05380 (15)	0.0414 (6)
N5	0.1735 (2)	0.4979 (3)	−0.03782 (14)	0.0364 (5)
N6	0.5474 (3)	0.7349 (5)	0.1316 (2)	0.0752 (10)
C1	−0.1573 (3)	0.1507 (4)	−0.15428 (18)	0.0438 (8)
H1	−0.2012	0.0415	−0.1512	0.053*
C2	−0.1893 (3)	0.2791 (4)	−0.2156 (2)	0.0527 (9)
H2A	−0.2535	0.2530	−0.2536	0.063*
C3	−0.0408 (3)	0.4681 (4)	−0.16709 (19)	0.0454 (8)
H3	0.0009	0.5797	−0.1693	0.055*
C4	−0.0058 (2)	0.3391 (4)	−0.10655 (17)	0.0353 (7)
C5	0.0967 (2)	0.3570 (4)	−0.04610 (17)	0.0333 (7)
C6	0.2498 (2)	0.4331 (4)	0.02493 (18)	0.0371 (7)
C7	0.3528 (3)	0.5369 (4)	0.06056 (19)	0.0422 (8)
C8	0.4329 (3)	0.4564 (5)	0.1186 (2)	0.0639 (10)
H8	0.4235	0.3328	0.1354	0.077*
C9	0.5269 (3)	0.5597 (6)	0.1513 (3)	0.0807 (13)
H9	0.5801	0.5018	0.1903	0.097*
C10	0.4694 (4)	0.8116 (6)	0.0775 (3)	0.0824 (13)
H10	0.4802	0.9367	0.0636	0.099*
C11	0.3724 (3)	0.7207 (5)	0.0397 (2)	0.0663 (11)
H11	0.3211	0.7826	0.0008	0.080*
C12	0.6909 (4)	0.1064 (7)	0.2107 (3)	0.1041 (16)
H12A	0.6849	0.0563	0.2654	0.156*
H12B	0.6145	0.1422	0.1863	0.156*
H12C	0.7413	0.2143	0.2145	0.156*

	U11	U22	U33	U12	U13	U23
Co1	0.0389 (3)	0.0217 (3)	0.0427 (3)	−0.0062 (2)	−0.0105 (2)	0.0049 (2)
O1	0.0551 (13)	0.0266 (11)	0.0577 (14)	−0.0033 (9)	0.0037 (11)	0.0067 (9)
O2	0.0714 (18)	0.0657 (18)	0.104 (2)	−0.0281 (14)	0.0175 (17)	−0.0126 (16)
N1	0.0378 (13)	0.0258 (12)	0.0405 (14)	−0.0034 (11)	−0.0076 (11)	0.0018 (10)
N2	0.0617 (18)	0.0399 (15)	0.0577 (18)	−0.0012 (13)	−0.0231 (15)	0.0110 (13)
N3	0.0373 (13)	0.0268 (12)	0.0457 (14)	−0.0045 (10)	−0.0106 (11)	0.0061 (11)
N4	0.0371 (13)	0.0325 (13)	0.0516 (15)	−0.0061 (11)	−0.0122 (12)	0.0037 (12)
N5	0.0380 (13)	0.0237 (12)	0.0460 (14)	−0.0063 (11)	−0.0038 (11)	0.0025 (11)
N6	0.060 (2)	0.064 (2)	0.096 (2)	−0.0251 (17)	−0.0236 (18)	0.0072 (19)
C1	0.0445 (17)	0.0324 (16)	0.0510 (19)	−0.0083 (14)	−0.0149 (15)	0.0006 (14)
C2	0.054 (2)	0.0427 (19)	0.057 (2)	−0.0076 (16)	−0.0208 (17)	0.0035 (16)
C3	0.0520 (19)	0.0308 (17)	0.0499 (19)	−0.0047 (14)	−0.0138 (16)	0.0088 (14)
C4	0.0387 (16)	0.0270 (14)	0.0385 (17)	0.0004 (12)	−0.0058 (13)	0.0007 (13)
C5	0.0351 (15)	0.0249 (14)	0.0383 (17)	−0.0041 (12)	−0.0053 (13)	0.0008 (12)
C6	0.0376 (16)	0.0281 (14)	0.0437 (18)	−0.0043 (12)	−0.0052 (14)	0.0010 (13)
C7	0.0377 (17)	0.0366 (18)	0.0510 (19)	−0.0062 (13)	−0.0030 (14)	−0.0005 (14)
C8	0.050 (2)	0.049 (2)	0.087 (3)	−0.0112 (16)	−0.021 (2)	0.0122 (19)
C9	0.056 (2)	0.064 (3)	0.113 (3)	−0.0139 (19)	−0.038 (2)	0.009 (2)
C10	0.086 (3)	0.060 (3)	0.095 (3)	−0.040 (2)	−0.022 (3)	0.020 (2)
C11	0.065 (2)	0.052 (2)	0.076 (2)	−0.0246 (18)	−0.024 (2)	0.0138 (19)
C12	0.085 (3)	0.096 (4)	0.134 (4)	−0.010 (3)	0.023 (3)	−0.029 (3)

Co1—N3i	2.076 (2)	N6—C9	1.314 (5)
Co1—N3	2.076 (2)	C1—C2	1.370 (4)
Co1—O1i	2.087 (2)	C1—H1	0.9300
Co1—O1	2.087 (2)	C2—H2A	0.9300
Co1—N1i	2.130 (2)	C3—C4	1.372 (4)
Co1—N1	2.130 (2)	C3—H3	0.9300
O1—H1A	0.8502	C4—C5	1.460 (4)
O1—H1B	0.8501	C6—C7	1.464 (4)
O2—C12	1.361 (5)	C7—C8	1.373 (4)
O2—H2	0.8200	C7—C11	1.375 (4)
N1—C1	1.315 (3)	C8—C9	1.369 (5)
N1—C4	1.348 (3)	C8—H8	0.9300
N2—C2	1.324 (4)	C9—H9	0.9300
N2—C3	1.328 (4)	C10—C11	1.378 (5)
N3—C5	1.326 (3)	C10—H10	0.9300
N3—N4	1.361 (3)	C11—H11	0.9300
N4—C6	1.333 (4)	C12—H12A	0.9600
N5—C5	1.332 (3)	C12—H12B	0.9600
N5—C6	1.354 (3)	C12—H12C	0.9600
N6—C10	1.307 (5)
N3i—Co1—N3	180.00 (12)	C1—C2—H2A	118.8
N3i—Co1—O1i	90.47 (10)	N2—C3—C4	122.3 (3)
N3—Co1—O1i	89.53 (10)	N2—C3—H3	118.9
N3i—Co1—O1	89.53 (10)	C4—C3—H3	118.9
N3—Co1—O1	90.47 (10)	N1—C4—C3	120.6 (3)
O1i—Co1—O1	180.00 (14)	N1—C4—C5	114.0 (2)
N3i—Co1—N1i	77.67 (9)	C3—C4—C5	125.3 (3)
N3—Co1—N1i	102.33 (9)	N3—C5—N5	113.7 (2)
O1i—Co1—N1i	91.11 (10)	N3—C5—C4	118.3 (2)
O1—Co1—N1i	88.89 (10)	N5—C5—C4	128.0 (2)
N3i—Co1—N1	102.33 (9)	N4—C6—N5	114.1 (2)
N3—Co1—N1	77.67 (9)	N4—C6—C7	121.8 (3)
O1i—Co1—N1	88.89 (10)	N5—C6—C7	124.2 (2)
O1—Co1—N1	91.11 (10)	C8—C7—C11	116.7 (3)
N1i—Co1—N1	180.00 (17)	C8—C7—C6	121.3 (3)
Co1—O1—H1A	118.9	C11—C7—C6	122.0 (3)
Co1—O1—H1B	113.9	C9—C8—C7	119.3 (3)
H1A—O1—H1B	115.1	C9—C8—H8	120.4
C12—O2—H2	109.5	C7—C8—H8	120.4
C1—N1—C4	117.0 (2)	N6—C9—C8	124.7 (4)
C1—N1—Co1	128.27 (19)	N6—C9—H9	117.6
C4—N1—Co1	114.77 (18)	C8—C9—H9	117.6
C2—N2—C3	116.2 (3)	N6—C10—C11	124.8 (4)
C5—N3—N4	106.7 (2)	N6—C10—H10	117.6
C5—N3—Co1	115.07 (17)	C11—C10—H10	117.6
N4—N3—Co1	138.23 (18)	C7—C11—C10	118.9 (3)
C6—N4—N3	104.4 (2)	C7—C11—H11	120.6
C5—N5—C6	101.1 (2)	C10—C11—H11	120.6
C10—N6—C9	115.5 (3)	O2—C12—H12A	109.5
N1—C1—C2	121.6 (3)	O2—C12—H12B	109.5
N1—C1—H1	119.2	H12A—C12—H12B	109.5
C2—C1—H1	119.2	O2—C12—H12C	109.5
N2—C2—C1	122.3 (3)	H12A—C12—H12C	109.5
N2—C2—H2A	118.8	H12B—C12—H12C	109.5
N3i—Co1—N1—C1	−3.1 (3)	N2—C3—C4—C5	176.9 (3)
N3—Co1—N1—C1	176.9 (3)	N4—N3—C5—N5	−1.0 (3)
O1i—Co1—N1—C1	87.1 (3)	Co1—N3—C5—N5	177.47 (18)
O1—Co1—N1—C1	−92.9 (3)	N4—N3—C5—C4	177.7 (2)
N3i—Co1—N1—C4	176.62 (19)	Co1—N3—C5—C4	−3.9 (3)
N3—Co1—N1—C4	−3.38 (19)	C6—N5—C5—N3	0.8 (3)
O1i—Co1—N1—C4	−93.1 (2)	C6—N5—C5—C4	−177.7 (3)
O1—Co1—N1—C4	86.9 (2)	N1—C4—C5—N3	0.9 (4)
O1i—Co1—N3—C5	92.8 (2)	C3—C4—C5—N3	−178.0 (3)
O1—Co1—N3—C5	−87.2 (2)	N1—C4—C5—N5	179.4 (3)
N1i—Co1—N3—C5	−176.2 (2)	C3—C4—C5—N5	0.4 (5)
N1—Co1—N3—C5	3.8 (2)	N3—N4—C6—N5	−0.2 (3)
O1i—Co1—N3—N4	−89.4 (3)	N3—N4—C6—C7	178.5 (3)
O1—Co1—N3—N4	90.6 (3)	C5—N5—C6—N4	−0.4 (3)
N1i—Co1—N3—N4	1.7 (3)	C5—N5—C6—C7	−179.0 (3)
N1—Co1—N3—N4	−178.3 (3)	N4—C6—C7—C8	7.8 (5)
C5—N3—N4—C6	0.7 (3)	N5—C6—C7—C8	−173.7 (3)
Co1—N3—N4—C6	−177.3 (2)	N4—C6—C7—C11	−170.2 (3)
C4—N1—C1—C2	0.4 (4)	N5—C6—C7—C11	8.3 (5)
Co1—N1—C1—C2	−179.9 (2)	C11—C7—C8—C9	−0.8 (6)
C3—N2—C2—C1	0.6 (5)	C6—C7—C8—C9	−178.9 (4)
N1—C1—C2—N2	−1.3 (5)	C10—N6—C9—C8	1.1 (7)
C2—N2—C3—C4	1.1 (5)	C7—C8—C9—N6	0.2 (7)
C1—N1—C4—C3	1.2 (4)	C9—N6—C10—C11	−1.9 (7)
Co1—N1—C4—C3	−178.6 (2)	C8—C7—C11—C10	0.0 (6)
C1—N1—C4—C5	−177.8 (3)	C6—C7—C11—C10	178.1 (3)
Co1—N1—C4—C5	2.4 (3)	N6—C10—C11—C7	1.5 (7)
N2—C3—C4—N1	−2.0 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···N6ii	0.82	1.97	2.760 (4)	163
O1—H1B···N5iii	0.85	1.94	2.785 (3)	176
O1—H1A···O2iv	0.85	1.81	2.660 (3)	173

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2⋯N6i	0.82	1.97	2.760 (4)	163
O1—H1B⋯N5ii	0.85	1.94	2.785 (3)	176
O1—H1A⋯O2iii	0.85	1.81	2.660 (3)	173

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