A new cobalt(II) complex with 5-(4-pyrid-yl)tetra-zole ligands.

A new mononuclear cobalt(II) complex, tetra-aqua-bis[5-(4-pyrid-yl)tetra-zolido-κN(5)]cobalt(II) dihydrate, [Co(C(6)H(4)N(5))(2)(H(2)O)(4)]·2H(2)O, has been synthesized and structurally characterized. The Co(II) atom is coordinated by two N atoms from 5-(4-pyrid-yl)tetra-zole ligands (L), as well as four O atoms from coordinated water mol-ecules. The mol-ecule is centrosymmetric, with pairs of equivalent ligands lying trans to each other in a slightly distorted octa-hedral coordination geometry. A prominent feature of the complex is the formation of a three-dimensional supra-molecular network via O-H⋯O and O-H⋯N hydrogen bonds.

Related literature

The corresponding complex with manganese(II) ion as the central n class="Chemical">metal atom (Lin et al., 2005 ▶) has a similar structure to that of the title complex. For related literature, see: Detert & Schollmeier (1999 ▶).

Experimental

Crystal data

[Co(C6H4N5)2(n class="Chemical">H2O)4]·2H2O

M = 459.31

Triclinic,

a = 7.2087 (16) Å

b = 7.8002 (17) Å

c = 8.6702 (18) Å

α = 91.406 (3)°

β = 90.482 (3)°

γ = 100.953 (3)°

V = 478.45 (18) Å3

Z = 1

Mo Kα radiation

μ = 0.95 mm−1

T = 294 (2) K

0.20 × 0.20 × 0.14 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick 1996 ▶) T min = 0.763, T max = 0.890

2456 measured reflections

1684 independent reflections

1562 reflections with I > 2σ(I)

R int = 0.013

Refinement

R[F 2 > 2σ(F 2)] = 0.031

wR(F 2) = 0.083

S = 1.12

1684 reflections

157 parameters

9 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.49 e Å−3

Δρmin = −0.28 e Å−3

Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); data reduction: SAIn class="Chemical">NT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808034880/br2083sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808034880/br2083Isup2.hkl

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

[Co(C6H4N5)2(H2O)4]·2H2O	Z = 1
Mr = 459.31	F(000) = 237
Triclinic, P1	Dx = 1.594 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.2087 (16) Å	Cell parameters from 1859 reflections
b = 7.8002 (17) Å	θ = 2.7–26.3°
c = 8.6702 (18) Å	µ = 0.95 mm−1
α = 91.406 (3)°	T = 294 K
β = 90.482 (3)°	Block, red
γ = 100.953 (3)°	0.20 × 0.20 × 0.14 mm
V = 478.45 (18) Å3

Bruker SMART CCD area-detector diffractometer	1684 independent reflections
Radiation source: fine-focus sealed tube	1562 reflections with I > 2σ(I)
graphite	Rint = 0.013
phi and ω scans	θmax = 25.0°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick 1996)	h = −5→8
Tmin = 0.763, Tmax = 0.890	k = −8→9
2456 measured reflections	l = −10→7

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) = 0.083	H atoms treated by a mixture of independent and constrained refinement
S = 1.12	w = 1/[σ2(Fo2) + (0.035P)2 + 2.1646P] where P = (Fo2 + 2Fc2)/3
1684 reflections	(Δ/σ)max < 0.001
157 parameters	Δρmax = 0.49 e Å−3
9 restraints	Δρmin = −0.28 e Å−3

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.5000	0.0000	0.02432 (16)
O1	0.6737 (2)	0.6584 (2)	0.16137 (19)	0.0330 (4)
O2	0.7102 (3)	0.3451 (2)	−0.0278 (2)	0.0372 (4)
N1	0.3835 (3)	0.3267 (2)	0.1789 (2)	0.0285 (4)
N2	0.2607 (3)	0.0110 (3)	0.6942 (2)	0.0334 (5)
N3	0.2040 (3)	−0.1406 (3)	0.7653 (2)	0.0371 (5)
N4	0.1459 (3)	−0.2640 (3)	0.6620 (2)	0.0376 (5)
N5	0.1617 (3)	−0.1980 (3)	0.5206 (2)	0.0343 (5)
C1	0.3706 (4)	0.3835 (3)	0.3237 (3)	0.0353 (6)
H1	0.3975	0.5034	0.3441	0.042*
C2	0.3196 (4)	0.2748 (3)	0.4445 (3)	0.0372 (6)
H2	0.3120	0.3213	0.5435	0.045*
C3	0.2795 (3)	0.0948 (3)	0.4185 (3)	0.0265 (5)
C4	0.2848 (5)	0.0366 (3)	0.2677 (3)	0.0443 (7)
H4	0.2542	−0.0823	0.2433	0.053*
C5	0.3357 (5)	0.1551 (3)	0.1530 (3)	0.0445 (7)
H5	0.3366	0.1127	0.0519	0.053*
C6	0.2333 (3)	−0.0290 (3)	0.5441 (3)	0.0271 (5)
O3	0.0218 (2)	0.5988 (2)	0.25348 (19)	0.0332 (4)
H1A	0.670 (4)	0.7610 (19)	0.197 (3)	0.044 (8)*
H1B	0.782 (3)	0.629 (4)	0.170 (4)	0.073 (12)*
H2A	0.736 (4)	0.276 (3)	0.040 (2)	0.043 (8)*
H2B	0.794 (3)	0.372 (4)	−0.096 (3)	0.056 (10)*
H3A	0.066 (4)	0.662 (3)	0.332 (2)	0.040 (8)*
H3B	−0.018 (4)	0.4918 (15)	0.272 (3)	0.052 (9)*

	U11	U22	U33	U12	U13	U23
Co1	0.0335 (3)	0.0211 (2)	0.0174 (2)	0.00208 (17)	0.00210 (16)	0.00325 (16)
O1	0.0416 (10)	0.0277 (9)	0.0283 (9)	0.0039 (7)	−0.0052 (7)	−0.0036 (7)
O2	0.0474 (11)	0.0395 (10)	0.0289 (10)	0.0169 (8)	0.0099 (8)	0.0130 (8)
N1	0.0362 (10)	0.0248 (10)	0.0229 (10)	0.0014 (8)	0.0022 (8)	0.0034 (8)
N2	0.0459 (12)	0.0276 (11)	0.0247 (11)	0.0016 (9)	−0.0018 (9)	0.0068 (8)
N3	0.0489 (13)	0.0325 (11)	0.0279 (11)	0.0019 (9)	−0.0012 (9)	0.0104 (9)
N4	0.0499 (13)	0.0291 (11)	0.0313 (12)	−0.0004 (9)	−0.0018 (9)	0.0121 (9)
N5	0.0469 (12)	0.0264 (11)	0.0267 (11)	−0.0010 (9)	−0.0011 (9)	0.0078 (8)
C1	0.0497 (15)	0.0245 (12)	0.0282 (13)	−0.0019 (10)	0.0027 (11)	0.0028 (10)
C2	0.0527 (16)	0.0340 (14)	0.0217 (12)	−0.0001 (11)	0.0022 (11)	0.0016 (10)
C3	0.0282 (11)	0.0259 (12)	0.0245 (11)	0.0026 (9)	0.0013 (9)	0.0063 (9)
C4	0.077 (2)	0.0223 (13)	0.0296 (14)	−0.0022 (12)	0.0049 (13)	0.0022 (10)
C5	0.077 (2)	0.0301 (14)	0.0217 (12)	−0.0012 (13)	0.0043 (12)	0.0026 (10)
C6	0.0280 (11)	0.0275 (12)	0.0254 (11)	0.0040 (9)	0.0000 (9)	0.0057 (9)
O3	0.0422 (10)	0.0260 (9)	0.0292 (9)	0.0002 (8)	0.0012 (7)	0.0040 (7)

Co1—O1i	2.0855 (16)	N3—N4	1.304 (3)
Co1—O1	2.0855 (16)	N4—N5	1.339 (3)
Co1—O2	2.1220 (17)	N5—C6	1.331 (3)
Co1—O2i	2.1220 (17)	C1—C2	1.372 (3)
Co1—N1	2.1520 (19)	C1—H1	0.9300
Co1—N1i	2.1521 (19)	C2—C3	1.391 (3)
O1—H1A	0.855 (10)	C2—H2	0.9300
O1—H1B	0.857 (10)	C3—C4	1.377 (3)
O2—H2A	0.849 (10)	C3—C6	1.471 (3)
O2—H2B	0.851 (10)	C4—C5	1.378 (4)
N1—C5	1.331 (3)	C4—H4	0.9300
N1—C1	1.331 (3)	C5—H5	0.9300
N2—C6	1.334 (3)	O3—H3A	0.853 (10)
N2—N3	1.342 (3)	O3—H3B	0.849 (10)
O1i—Co1—O2	90.42 (7)	N4—N3—N2	109.21 (19)
O1—Co1—O2	89.58 (7)	N3—N4—N5	109.94 (19)
O1i—Co1—O2i	89.58 (7)	C6—N5—N4	104.62 (19)
O1—Co1—O2i	90.42 (7)	N1—C1—C2	123.5 (2)
O1i—Co1—N1	89.50 (7)	N1—C1—H1	118.2
O1—Co1—N1	90.50 (7)	C2—C1—H1	118.2
O2—Co1—N1	87.51 (7)	C1—C2—C3	119.9 (2)
O2i—Co1—N1	92.49 (7)	C1—C2—H2	120.1
O1i—Co1—N1i	90.50 (7)	C3—C2—H2	120.1
O1—Co1—N1i	89.50 (7)	C4—C3—C2	116.5 (2)
O2—Co1—N1i	92.49 (7)	C4—C3—C6	121.0 (2)
O2i—Co1—N1i	87.51 (7)	C2—C3—C6	122.5 (2)
Co1—O1—H1A	130.6 (18)	C3—C4—C5	119.8 (2)
Co1—O1—H1B	112 (2)	C3—C4—H4	120.1
H1A—O1—H1B	114.2 (17)	C5—C4—H4	120.1
Co1—O2—H2A	123.1 (17)	N1—C5—C4	123.7 (2)
Co1—O2—H2B	118.7 (18)	N1—C5—H5	118.2
H2A—O2—H2B	115.9 (17)	C4—C5—H5	118.2
C5—N1—C1	116.5 (2)	N5—C6—N2	111.4 (2)
C5—N1—Co1	121.48 (16)	N5—C6—C3	123.4 (2)
C1—N1—Co1	121.77 (16)	N2—C6—C3	125.1 (2)
C6—N2—N3	104.82 (19)	H3A—O3—H3B	114.8 (16)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N2ii	0.86 (1)	1.97 (1)	2.795 (3)	162 (1)
O1—H1B···O3iii	0.86 (1)	1.93 (1)	2.753 (3)	162 (1)
O2—H2A···N3iv	0.85 (1)	2.10 (1)	2.939 (3)	171 (1)
O2—H2B···O3i	0.85 (1)	1.90 (1)	2.745 (3)	172 (1)
O3—H3A···N5v	0.85 (1)	1.99 (1)	2.840 (3)	178 (1)
O3—H3B···N4vi	0.85 (1)	1.94 (1)	2.780 (3)	169 (1)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯N2i	0.855 (10)	1.968 (10)	2.795 (3)	161.84 (3)
O1—H1B⋯O3ii	0.857 (10)	1.93 (1)	2.753 (3)	161.83 (3)
O2—H2A⋯N3iii	0.849 (10)	2.10 (1)	2.939 (3)	170.66 (3)
O2—H2B⋯O3iv	0.851 (3)	1.90 (1)	2.745 (3)	172.44 (3)
O3—H3A⋯N5v	0.853 (10)	1.99 (1)	2.840 (3)	177.52 (3)
O3—H3B⋯N4vi	0.849 (10)	1.942 (10)	2.780 (3)	168.93 (3)

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