Diaqua­bis­[5-(pyrazin-2-yl-κN1)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-κN1]cobalt(II) methanol disolvate

Bi, Y.; Wu, N.; Chen, J.

doi:10.1107/S160053681201495X

metal-organic compounds

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ISSN: 2056-9890

Volume 68| Part 5| May 2012| Page m600

doi:10.1107/S160053681201495X

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Diaquabis[5-(pyrazin-2-yl-κN¹)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-ido-κN¹]cobalt(II) methanol disolvate

Yan Bi,^a Na Wu ^a and Jing Chen ^a ^*

^aCollege of Chemistry, Tianjin Key Laboratory of Structure and Performance for Functional Molecules, Tianjin Normal University, Tianjin 300387, People's Republic of China
^*Correspondence e-mail: hxxychj@mail.tjnu.edu.cn

(Received 27 March 2012; accepted 5 April 2012; online 18 April 2012)

The Co^II ion in the title mononuclear compound, [Co(C₁₁H₇N₆)₂(H₂O)₂]·2CH₃OH, is located on an inversion center and is six-coordinated in a distorted octahedral 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 molecules. In the crystal, the complex molecules and lattice methanol molecules are linked via O—H⋯N and O—H⋯O hydrogen bonds, generating a two-dimensional supramolecular network parallel to (001). π–π interactions 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_r = 605.50
Monoclinic, P 2₁ /n
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[F² > 2σ(F²)] = 0.040
wR(F²) = 0.104
S = 1.03
2307 reflections
189 parameters
H-atom parameters constrained
Δρ_max = 0.22 e Å⁻³
Δρ_min = −0.31 e Å⁻³

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) x, y-1, z; (ii) -x, -y+1, -z; (iii) x-1, y, z.

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).

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053681201495X/hy2533sup1.cif

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

checkCIF report

Comment top

The selection of organic ligands is generally considered as the critical factor for constructing metallosupramolecular complexes. In this connection, nitrogen-involved polydentate ligands have attracted special attentions because of their preference and reliability for coordinating to transition metal ions in versatile fashions (Guo et al., 2010; Ha, 2011; Sun et al., 2011; Tang et al., 2011; Yang et al., 2010). For example, 5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazole (Hppt) has been recently used to prepare two Cu(II) complexes with the observation of unique structural transformations (Liu et al., 2009). Herein, the reaction of Hppt with Co(NO₃)₂.6H₂O produces the title mononuclear complex.

The asymmetric unit of the title complex consists of a Co^II ion that lies on an inversion center, one deprotonated ppt anion, one water ligand and one lattice methanol molecule. As shown in Fig. 1, the Co^II ion takes a distorted octahedral geometry, coordinating to four N atoms from two ppt ligands [Co—N = 2.076 (2) and 2.130 (2) Å] in the equatorial plane and to two axial water ligands [Co—O = 2.087 (2) Å]. The deprotonated ppt ligand adopts a chelating mode through both the pyrazinyl and triazolyl N donors.

As shown in Fig. 2, the lattice methanol molecule is bonded to the water ligand via O1—H1A···O2ⁱⁱⁱ and the uncoordinated pyridyl group of the ppt ligand via O2—H2···N6ⁱ hydrogen bonds [symmetry codes: (i) x, -1+y, z; (iii) -1+x, y, z], linking the adjacent mononuclear complexes into a two-dimensional network. O1—H1B···N5ⁱⁱ hydrogen bond [symmetry code: (ii) -x, 1-y, -z] between the coordinated water and triazole ring is also observed to reinforce this two-dimensional network. In addition, aromatic stacking interactions between the triazolyl (N3—N5, C5, C6) and pyrazinyl (N1, N2, C1—C4) rings as well as between the parallel pyridyl groups (N6, C7—C11) are also found within this supramolecular layer, with centroid–centroid distances and dihedral angles of 3.686 (3)/3.929 (4) Å and 4.2/0.0°.

Related literature top

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 top

A CH₃OH solution (3 ml) of Hppt (11.2 mg, 0.05 mmol) was carefully layered onto an aqueous solution (5 ml) of Co(NO₃)₂.6H₂O (29.1 mg, 0.1 mmol) in a straight glass tube. After evaporating the solvents slowly for ca 1 week, yellow block single crystals suitable for X-ray diffraction analysis were obtained in ca 40% yield. Analysis, calculated for C₂₄H₂₆CoN₁₂O₄: C 47.61, H 4.33, N 27.76%; found: C 48.02, H 4.19, N 27.89%.

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); 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).

Figures top

	Fig. 1. Molecular structure of the title complex, showing displacement ellipsoids drawn at the 30% probability level. [Symmetry code: (iv) -x, -y, -z.]
	Fig. 2. View of the two-dimensional supramolecular network linked via O—H···O and O—H···N hydrogen bonds (red dashed lines).

Diaquabis[5-(pyrazin-2-yl-κN¹)-3-(pyridin-4-yl)-1H-1,2,4- triazol-1-ido-κN¹]cobalt(II) methanol disolvate top

Crystal data top

[Co(C₁₁H₇N₆)₂(H₂O)₂]·2CH₄O	F(000) = 626
M_r = 605.50	D_x = 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

Data collection top

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

Refinement top

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(F_o²) + (0.0486P)² + 0.3583P] where P = (F_o² + 2F_c²)/3
2307 reflections	(Δ/σ)_max < 0.001
189 parameters	Δρ_max = 0.22 e Å⁻³
0 restraints	Δρ_min = −0.31 e Å⁻³

Crystal data top

[Co(C₁₁H₇N₆)₂(H₂O)₂]·2CH₄O	V = 1309.6 (17) Å³
M_r = 605.50	Z = 2
Monoclinic, P2₁/n	Mo Kα radiation
a = 11.462 (9) Å	µ = 0.71 mm⁻¹
b = 7.121 (5) Å	T = 296 K
c = 16.116 (12) Å	0.36 × 0.22 × 0.10 mm
β = 95.418 (14)°

Data collection top

Bruker APEX CCD diffractometer	2307 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2001)	1685 reflections with I > 2σ(I)
T_min = 0.783, T_max = 0.932	R_int = 0.039
6377 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.040	0 restraints
wR(F²) = 0.104	H-atom parameters constrained
S = 1.03	Δρ_max = 0.22 e Å⁻³
2307 reflections	Δρ_min = −0.31 e Å⁻³
189 parameters

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
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*

Atomic displacement parameters (Å²) top

	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)

Geometric parameters (Å, º) top

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)

Symmetry code: (i) −x, −y, −z.

Hydrogen-bond geometry (Å, º) top

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···O2^iv	0.85	1.81	2.660 (3)	173

Symmetry codes: (ii) x, y−1, z; (iii) −x, −y+1, −z; (iv) x−1, y, z.

Experimental details

Crystal data
Chemical formula	[Co(C₁₁H₇N₆)₂(H₂O)₂]·2CH₄O
M_r	605.50
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	296
a, b, c (Å)	11.462 (9), 7.121 (5), 16.116 (12)
β (°)	95.418 (14)
V (Å³)	1309.6 (17)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.71
Crystal size (mm)	0.36 × 0.22 × 0.10

Data collection
Diffractometer	Bruker APEX CCD diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2001)
T_min, T_max	0.783, 0.932
No. of measured, independent and observed [I > 2σ(I)] reflections	6377, 2307, 1685
R_int	0.039
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.040, 0.104, 1.03
No. of reflections	2307
No. of parameters	189
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.22, −0.31

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 1999), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

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) x, y−1, z; (ii) −x, −y+1, −z; (iii) x−1, y, z.

Acknowledgements

This work was supported financially by Tianjin Normal University (No. 52XQ1104).

References

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