Diaqua-bis-[2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine-κN(2)]bis-(seleno-cyanato-κN)cobalt(II).

In the title compound, [Co(NCSe)(2)(C(9)H(7)N(7))(2)(H(2)O)(2)], the Co(2+) cation is coordinated by two seleno-cyanate anions, two 2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine ligands and two water mol-ecules within a slightly distorted N(4)O(2) octa-hedron. The asymmetric unit consists of one Co(2+) cation, which is located on a center of inversion, as well as one seleno-cyanate anion, one 2,6-bis-(4H-1,2,4-triazol-4-yl)pyridine ligand and one water mol-ecule in general positions. Inter-molecular O-H⋯N hydrogen bonds join the complex mol-ecules into layers parallel to the bc plane. The layers are linked by C-H⋯N and C-H⋯Se hydrogen bonds into a three-dimensional supra-molecular architecture.

Related literature

For general background to this work, see: Liu et al. (2007 ▶). Previous research on compounds with Co(II) as cation have found a slow relaxation of the magnetization, see: Boeckmann & Näther (2010, ▶ 2011 ▶, 2012) ▶. For related structures, see: Du et al. (2009 ▶); Yang et al. (2008 ▶).

Experimental

Crystal data

[Co(NCSe)2(C9H7N7)2(H2O)2]

M = 731.35

Monoclinic,

a = 17.5460 (16) Å

b = 7.2752 (7) Å

c = 20.3148 (19) Å

β = 95.691 (2)°

V = 2580.4 (4) Å3

Z = 4

Mo Kα radiation

μ = 3.54 mm−1

T = 173 K

0.15 × 0.14 × 0.13 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.619, T max = 0.656

6336 measured reflections

2280 independent reflections

2083 reflections with I > 2σ(I)

R int = 0.026

Refinement

R[F 2 > 2σ(F 2)] = 0.026

wR(F 2) = 0.065

S = 1.05

2280 reflections

186 parameters

H-atom parameters constrained

Δρmax = 0.59 e Å−3

Δρmin = −0.58 e Å−3

Data collection: APEX2 (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: SHELXTL and DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812032461/zj2088sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812032461/zj2088Isup2.hkl

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

[Co(NCSe)2(C9H7N7)2(H2O)2]	Z = 4
Mr = 731.35	F(000) = 1444
Monoclinic, C2/c	Dx = 1.883 Mg m−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 17.5460 (16) Å	µ = 3.54 mm−1
b = 7.2752 (7) Å	T = 173 K
c = 20.3148 (19) Å	Block, red
β = 95.691 (2)°	0.15 × 0.14 × 0.13 mm
V = 2580.4 (4) Å3

Bruker APEXII CCD diffractometer	2280 independent reflections
Radiation source: fine-focus sealed tube	2083 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
φ and ω scans	θmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −20→9
Tmin = 0.619, Tmax = 0.656	k = −8→8
6336 measured reflections	l = −23→24

Refinement on F2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.026	w = 1/[σ2(Fo2) + (0.0325P)2 + 4.1522P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.065	(Δ/σ)max = 0.002
S = 1.05	Δρmax = 0.59 e Å−3
2280 reflections	Δρmin = −0.58 e Å−3
186 parameters

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	1.0000	0.85337 (6)	0.2500	0.01309 (13)
Se1	1.238743 (15)	0.51140 (3)	0.329458 (13)	0.02053 (11)
O1	1.08413 (10)	1.0675 (2)	0.26203 (8)	0.0171 (4)
H1A	1.1136	1.0578	0.2321	0.026*
H1B	1.1116	1.0623	0.2983	0.026*
N1	1.01232 (11)	0.7890 (3)	0.04271 (10)	0.0134 (4)
N2	1.08763 (12)	0.9006 (3)	0.12643 (10)	0.0171 (5)
N3	1.01748 (11)	0.8524 (3)	0.14815 (10)	0.0143 (4)
N4	0.91149 (11)	0.6660 (3)	−0.02481 (10)	0.0125 (4)
N5	0.80409 (12)	0.5469 (3)	−0.08553 (10)	0.0136 (4)
N6	0.69319 (13)	0.4701 (3)	−0.05234 (12)	0.0217 (5)
N7	0.68675 (13)	0.4682 (3)	−0.12169 (11)	0.0182 (5)
N8	1.09050 (12)	0.6689 (3)	0.27341 (10)	0.0180 (5)
C1	1.08281 (14)	0.8611 (3)	0.06371 (12)	0.0156 (5)
H1	1.1228	0.8797	0.0361	0.019*
C2	0.97369 (14)	0.7874 (3)	0.09813 (12)	0.0139 (5)
H2	0.9227	0.7452	0.0998	0.017*
C3	0.98360 (13)	0.7256 (3)	−0.02156 (12)	0.0114 (5)
C4	0.88145 (14)	0.6091 (3)	−0.08405 (12)	0.0135 (5)
C5	0.91929 (15)	0.6072 (3)	−0.14054 (12)	0.0160 (5)
H5	0.8949	0.5656	−0.1817	0.019*
C6	0.99442 (14)	0.6689 (3)	−0.13447 (12)	0.0163 (5)
H6	1.0226	0.6702	−0.1720	0.020*
C7	1.02849 (14)	0.7287 (3)	−0.07389 (12)	0.0150 (5)
H7	1.0801	0.7698	−0.0685	0.018*
C8	0.76306 (16)	0.5177 (3)	−0.03236 (14)	0.0199 (6)
H8	0.7829	0.5305	0.0126	0.024*
C9	0.75337 (15)	0.5140 (3)	−0.13963 (13)	0.0171 (6)
H9	0.7651	0.5233	−0.1842	0.020*
C10	1.14850 (15)	0.6077 (3)	0.29588 (12)	0.0167 (5)

	U11	U22	U33	U12	U13	U23
Co1	0.0104 (2)	0.0163 (2)	0.0123 (2)	0.000	−0.00015 (19)	0.000
Se1	0.01776 (16)	0.02176 (16)	0.02165 (17)	0.00585 (11)	−0.00019 (12)	0.00176 (10)
O1	0.0126 (8)	0.0238 (9)	0.0150 (9)	−0.0010 (8)	0.0014 (7)	−0.0007 (7)
N1	0.0111 (10)	0.0154 (10)	0.0138 (11)	−0.0007 (8)	0.0017 (8)	−0.0003 (8)
N2	0.0118 (11)	0.0201 (10)	0.0192 (12)	−0.0021 (9)	0.0015 (9)	−0.0001 (9)
N3	0.0113 (10)	0.0159 (10)	0.0158 (11)	−0.0006 (8)	0.0020 (9)	0.0017 (8)
N4	0.0110 (10)	0.0127 (9)	0.0138 (10)	0.0004 (8)	0.0017 (8)	0.0005 (8)
N5	0.0101 (10)	0.0156 (10)	0.0150 (11)	−0.0016 (8)	0.0012 (9)	−0.0010 (8)
N6	0.0156 (11)	0.0293 (12)	0.0205 (12)	−0.0058 (10)	0.0033 (10)	−0.0008 (10)
N7	0.0151 (11)	0.0208 (11)	0.0185 (12)	−0.0006 (9)	0.0005 (9)	−0.0004 (9)
N8	0.0191 (12)	0.0200 (10)	0.0151 (11)	0.0031 (10)	0.0023 (9)	−0.0022 (9)
C1	0.0121 (12)	0.0177 (12)	0.0171 (13)	−0.0028 (10)	0.0017 (10)	−0.0015 (10)
C2	0.0122 (11)	0.0159 (12)	0.0140 (12)	−0.0007 (10)	0.0032 (10)	0.0016 (10)
C3	0.0105 (11)	0.0089 (11)	0.0145 (12)	0.0003 (9)	−0.0002 (10)	0.0012 (9)
C4	0.0106 (12)	0.0108 (11)	0.0189 (13)	−0.0008 (10)	0.0007 (10)	0.0007 (10)
C5	0.0182 (13)	0.0155 (11)	0.0145 (12)	−0.0021 (10)	0.0021 (10)	−0.0032 (10)
C6	0.0174 (13)	0.0181 (12)	0.0140 (12)	0.0005 (10)	0.0055 (10)	0.0013 (10)
C7	0.0104 (11)	0.0157 (12)	0.0190 (13)	0.0000 (10)	0.0021 (10)	0.0022 (10)
C8	0.0171 (14)	0.0266 (14)	0.0161 (14)	−0.0047 (11)	0.0019 (11)	−0.0026 (10)
C9	0.0157 (13)	0.0193 (13)	0.0160 (14)	−0.0017 (10)	0.0002 (11)	−0.0005 (10)
C10	0.0198 (14)	0.0157 (12)	0.0152 (13)	0.0000 (11)	0.0052 (11)	−0.0036 (10)

Co1—N8i	2.097 (2)	N5—C8	1.373 (3)
Co1—N8	2.097 (2)	N5—C4	1.428 (3)
Co1—N3i	2.122 (2)	N6—C8	1.300 (4)
Co1—N3	2.122 (2)	N6—N7	1.402 (3)
Co1—O1	2.1434 (18)	N7—C9	1.302 (3)
Co1—O1i	2.1433 (17)	N8—C10	1.162 (3)
Se1—C10	1.803 (3)	C1—H1	0.9500
O1—H1A	0.8400	C2—H2	0.9500
O1—H1B	0.8400	C3—C7	1.385 (3)
N1—C2	1.371 (3)	C4—C5	1.382 (3)
N1—C1	1.372 (3)	C5—C6	1.387 (4)
N1—C3	1.429 (3)	C5—H5	0.9500
N2—C1	1.301 (3)	C6—C7	1.384 (3)
N2—N3	1.393 (3)	C6—H6	0.9500
N3—C2	1.300 (3)	C7—H7	0.9500
N4—C4	1.331 (3)	C8—H8	0.9500
N4—C3	1.333 (3)	C9—H9	0.9500
N5—C9	1.365 (3)
N8i—Co1—N8	100.44 (12)	C9—N7—N6	107.1 (2)
N8i—Co1—N3i	92.26 (8)	C10—N8—Co1	161.5 (2)
N8—Co1—N3i	87.48 (8)	N2—C1—N1	111.0 (2)
N8i—Co1—N3	87.48 (8)	N2—C1—H1	124.5
N8—Co1—N3	92.26 (8)	N1—C1—H1	124.5
N3i—Co1—N3	179.60 (11)	N3—C2—N1	109.7 (2)
N8i—Co1—O1	171.22 (7)	N3—C2—H2	125.2
N8—Co1—O1	86.66 (7)	N1—C2—H2	125.2
N3i—Co1—O1	93.20 (7)	N4—C3—C7	125.2 (2)
N3—Co1—O1	87.09 (7)	N4—C3—N1	113.4 (2)
N8i—Co1—O1i	86.66 (7)	C7—C3—N1	121.4 (2)
N8—Co1—O1i	171.22 (7)	N4—C4—C5	125.0 (2)
N3i—Co1—O1i	87.09 (7)	N4—C4—N5	114.1 (2)
N3—Co1—O1i	93.20 (7)	C5—C4—N5	120.9 (2)
O1—Co1—O1i	86.76 (9)	C4—C5—C6	117.0 (2)
Co1—O1—H1A	108.8	C4—C5—H5	121.5
Co1—O1—H1B	113.3	C6—C5—H5	121.5
H1A—O1—H1B	106.9	C7—C6—C5	120.2 (2)
C2—N1—C1	104.6 (2)	C7—C6—H6	119.9
C2—N1—C3	126.1 (2)	C5—C6—H6	119.9
C1—N1—C3	129.3 (2)	C6—C7—C3	116.7 (2)
C1—N2—N3	106.3 (2)	C6—C7—H7	121.6
C2—N3—N2	108.43 (19)	C3—C7—H7	121.6
C2—N3—Co1	129.19 (17)	N6—C8—N5	110.3 (2)
N2—N3—Co1	121.72 (15)	N6—C8—H8	124.8
C4—N4—C3	115.8 (2)	N5—C8—H8	124.8
C9—N5—C8	104.8 (2)	N7—C9—N5	110.6 (2)
C9—N5—C4	127.9 (2)	N7—C9—H9	124.7
C8—N5—C4	127.2 (2)	N5—C9—H9	124.7
C8—N6—N7	107.2 (2)	N8—C10—Se1	179.1 (2)
C1—N2—N3—C2	−0.3 (3)	C4—N4—C3—C7	−1.3 (3)
C1—N2—N3—Co1	171.20 (16)	C4—N4—C3—N1	178.59 (19)
N8i—Co1—N3—C2	12.0 (2)	C2—N1—C3—N4	2.0 (3)
N8—Co1—N3—C2	112.4 (2)	C1—N1—C3—N4	−179.1 (2)
N3i—Co1—N3—C2	62.2 (3)	C2—N1—C3—C7	−178.1 (2)
O1—Co1—N3—C2	−161.1 (2)	C1—N1—C3—C7	0.8 (4)
O1i—Co1—N3—C2	−74.5 (2)	C3—N4—C4—C5	0.3 (3)
N8i—Co1—N3—N2	−157.53 (17)	C3—N4—C4—N5	−179.81 (19)
N8—Co1—N3—N2	−57.18 (17)	C9—N5—C4—N4	166.4 (2)
N3i—Co1—N3—N2	−107.3 (3)	C8—N5—C4—N4	−9.4 (3)
O1—Co1—N3—N2	29.36 (17)	C9—N5—C4—C5	−13.7 (4)
O1i—Co1—N3—N2	115.95 (17)	C8—N5—C4—C5	170.5 (2)
C8—N6—N7—C9	0.3 (3)	N4—C4—C5—C6	0.3 (4)
N8i—Co1—N8—C10	−156.3 (7)	N5—C4—C5—C6	−179.6 (2)
N3i—Co1—N8—C10	−64.4 (6)	C4—C5—C6—C7	0.1 (4)
N3—Co1—N8—C10	115.9 (6)	C5—C6—C7—C3	−0.9 (3)
O1—Co1—N8—C10	28.9 (6)	N4—C3—C7—C6	1.6 (4)
O1i—Co1—N8—C10	−12.6 (10)	N1—C3—C7—C6	−178.2 (2)
N3—N2—C1—N1	0.2 (3)	N7—N6—C8—N5	−0.3 (3)
C2—N1—C1—N2	0.0 (3)	C9—N5—C8—N6	0.3 (3)
C3—N1—C1—N2	−179.1 (2)	C4—N5—C8—N6	176.8 (2)
N2—N3—C2—N1	0.3 (3)	N6—N7—C9—N5	−0.1 (3)
Co1—N3—C2—N1	−170.33 (15)	C8—N5—C9—N7	−0.1 (3)
C1—N1—C2—N3	−0.2 (3)	C4—N5—C9—N7	−176.6 (2)
C3—N1—C2—N3	178.9 (2)	Co1—N8—C10—Se1	−132 (15)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N2	0.84	2.43	3.017 (3)	127
O1—H1B···N7ii	0.84	2.00	2.837 (3)	173
C1—H1···N6iii	0.95	2.37	3.293 (3)	163
C5—H5···N8iv	0.95	2.56	3.356 (3)	142
C7—H7···N6iii	0.95	2.46	3.373 (3)	162
C9—H9···Se1iv	0.95	2.96	3.877 (3)	164

Table 1

Selected bond lengths (Å)

Co1—N8	2.097 (2)
Co1—N3	2.122 (2)
Co1—O1	2.1434 (18)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯N2	0.84	2.43	3.017 (3)	127
O1—H1B⋯N7ii	0.84	2.00	2.837 (3)	173
C1—H1⋯N6iii	0.95	2.37	3.293 (3)	163
C5—H5⋯N8iv	0.95	2.56	3.356 (3)	142
C7—H7⋯N6iii	0.95	2.46	3.373 (3)	162
C9—H9⋯Se1iv	0.95	2.96	3.877 (3)	164

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