Poly[aqua-(μ(1,1)-azido)(μ-3H-1,2,3-tri-azolo[4,5-b]pyridin-3-olato)cobalt(II)].

In the title compound, [Co(C(5)H(3)N(4)O)(N(3))(H(2)O)](n), the cobalt ion is coordinated by three N atoms of two organic ligands, two N atoms of two azide anions and one water mol-ecule in a distorted octa-hedral geometry. The metal atoms are connected via the ligands into layers, which are further connected by O-H⋯N and O-H⋯O hydrogen bonding.

Related literature

For the coordination modes of azide anions, see: Zeng et al. (2009 ▶). For the preparation and chacterization of metal–azide complexes with different co-ligands, see: Wang et al. (2008 ▶).

Experimental

Crystal data

[Co(C5H3N4O)(N3)(H2O)]

M = 254.09

Monoclinic,

a = 7.0891 (14) Å

b = 10.122 (2) Å

c = 12.685 (4) Å

β = 113.08 (2)°

V = 837.4 (4) Å3

Z = 4

Mo Kα radiation

μ = 2.04 mm−1

T = 293 K

0.20 × 0.18 × 0.18 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.462, T max = 1

6902 measured reflections

1469 independent reflections

1352 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.044

wR(F 2) = 0.112

S = 1.09

1469 reflections

144 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 1.50 e Å−3

Δρmin = −0.43 e Å−3

Data collection: SCXmini Benchtop Crystallography System Software (Rigaku, 2006 ▶); cell refinement: PROCESS-AUTO (Rigaku, 1998 ▶); data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPIII (Burnett & Johnson, 1996 ▶) and PLATON (Spek, 2009 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536810023809/nc2187sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810023809/nc2187Isup2.hkl

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

[Co(C5H3N4O)(N3)(H2O)]	F(000) = 508
Mr = 254.09	Dx = 2.015 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 7.0891 (14) Å	Cell parameters from 7903 reflections
b = 10.122 (2) Å	θ = 3.1–27.7°
c = 12.685 (4) Å	µ = 2.04 mm−1
β = 113.08 (2)°	T = 293 K
V = 837.4 (4) Å3	Block, red
Z = 4	0.2 × 0.18 × 0.18 mm

Rigaku SCXmini diffractometer	1469 independent reflections
Radiation source: fine-focus sealed tube	1352 reflections with I > 2σ(I)
graphite	Rint = 0.040
ω scans	θmax = 25.0°, θmin = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −8→8
Tmin = 0.462, Tmax = 1	k = −12→12
6902 measured reflections	l = −15→15

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)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.112	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ2(Fo2) + (0.0466P)2 + 3.7642P] where P = (Fo2 + 2Fc2)/3
1469 reflections	(Δ/σ)max < 0.001
144 parameters	Δρmax = 1.50 e Å−3
0 restraints	Δρmin = −0.43 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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	0.30993 (8)	−0.38921 (6)	−0.53843 (5)	0.0158 (2)
O1	0.2961 (5)	−0.4313 (3)	−0.3763 (3)	0.0234 (7)
N1	0.3036 (6)	−0.1727 (4)	−0.1987 (3)	0.0212 (8)
N2	0.3051 (6)	−0.3027 (4)	−0.2197 (3)	0.0204 (8)
N3	0.2971 (5)	−0.3160 (4)	−0.3251 (3)	0.0179 (8)
N4	0.2849 (6)	−0.1814 (4)	−0.4803 (3)	0.0211 (8)
N5	0.3650 (6)	−0.5988 (4)	−0.5436 (3)	0.0213 (8)
N6	0.2624 (6)	−0.6837 (4)	−0.6055 (3)	0.0230 (9)
N7	0.1639 (8)	−0.7656 (5)	−0.6637 (4)	0.0420 (12)
C1	0.2719 (7)	−0.0579 (5)	−0.5091 (4)	0.0261 (11)
H1A	0.2669	−0.0371	−0.5816	0.031*
C2	0.2650 (9)	0.0474 (5)	−0.4373 (4)	0.0317 (11)
H2A	0.2529	0.1337	−0.4644	0.038*
C3	0.2756 (8)	0.0249 (5)	−0.3296 (4)	0.0261 (10)
H3A	0.2724	0.0936	−0.2817	0.031*
C4	0.2914 (7)	−0.1065 (5)	−0.2948 (4)	0.0225 (10)
C5	0.2908 (6)	−0.1985 (4)	−0.3742 (3)	0.0172 (9)
O1W	−0.0066 (6)	−0.3972 (5)	−0.6162 (4)	0.0402 (10)
H1WB	−0.045 (10)	−0.364 (7)	−0.673 (6)	0.05 (2)*
H1WA	−0.078 (12)	−0.466 (8)	−0.626 (7)	0.07 (3)*

	U11	U22	U33	U12	U13	U23
Co1	0.0175 (3)	0.0180 (3)	0.0126 (3)	−0.0012 (2)	0.0067 (2)	0.0002 (2)
O1	0.0313 (18)	0.0192 (16)	0.0224 (16)	−0.0006 (14)	0.0135 (14)	−0.0048 (13)
N1	0.0208 (19)	0.027 (2)	0.0158 (18)	0.0013 (16)	0.0071 (15)	0.0004 (16)
N2	0.029 (2)	0.0180 (19)	0.0177 (18)	0.0012 (16)	0.0130 (16)	0.0002 (15)
N3	0.0213 (19)	0.0178 (19)	0.0165 (18)	−0.0005 (15)	0.0094 (15)	−0.0018 (15)
N4	0.0217 (19)	0.029 (2)	0.0139 (18)	0.0027 (16)	0.0087 (15)	0.0016 (16)
N5	0.0205 (19)	0.019 (2)	0.023 (2)	−0.0030 (16)	0.0070 (16)	−0.0041 (16)
N6	0.026 (2)	0.023 (2)	0.0179 (19)	−0.0030 (18)	0.0063 (17)	0.0031 (18)
N7	0.050 (3)	0.035 (3)	0.031 (2)	−0.018 (2)	0.004 (2)	−0.006 (2)
C1	0.032 (3)	0.033 (3)	0.020 (2)	−0.006 (2)	0.017 (2)	−0.004 (2)
C2	0.049 (3)	0.023 (3)	0.026 (3)	−0.001 (2)	0.017 (2)	0.004 (2)
C3	0.037 (3)	0.022 (2)	0.022 (2)	0.000 (2)	0.014 (2)	−0.0031 (19)
C4	0.022 (2)	0.027 (3)	0.019 (2)	0.0011 (19)	0.0094 (18)	0.0003 (19)
C5	0.018 (2)	0.020 (2)	0.014 (2)	−0.0006 (17)	0.0074 (17)	−0.0007 (17)
O1W	0.0229 (19)	0.051 (3)	0.037 (2)	−0.0086 (18)	0.0013 (17)	0.021 (2)

Co1—O1W	2.069 (4)	N4—C5	1.341 (5)
Co1—N1i	2.111 (4)	N5—N6	1.198 (5)
Co1—N5ii	2.128 (4)	N5—Co1ii	2.128 (4)
Co1—O1	2.140 (3)	N6—N7	1.147 (6)
Co1—N5	2.163 (4)	C1—C2	1.416 (7)
Co1—N4	2.259 (4)	C1—H1A	0.9300
O1—N3	1.334 (5)	C2—C3	1.357 (7)
N1—N2	1.343 (5)	C2—H2A	0.9300
N1—C4	1.365 (6)	C3—C4	1.392 (7)
N1—Co1iii	2.111 (4)	C3—H3A	0.9300
N2—N3	1.323 (5)	C4—C5	1.371 (6)
N3—C5	1.335 (6)	O1W—H1WB	0.74 (7)
N4—C1	1.295 (6)	O1W—H1WA	0.84 (8)
O1W—Co1—N1i	86.72 (16)	C1—N4—Co1	144.3 (3)
O1W—Co1—N5ii	174.45 (17)	C5—N4—Co1	103.4 (3)
N1i—Co1—N5ii	95.61 (15)	N6—N5—Co1ii	122.8 (3)
O1W—Co1—O1	90.03 (15)	N6—N5—Co1	130.7 (3)
N1i—Co1—O1	173.20 (13)	Co1ii—N5—Co1	102.40 (15)
N5ii—Co1—O1	88.16 (14)	N7—N6—N5	179.2 (5)
O1W—Co1—N5	97.02 (17)	N4—C1—C2	124.2 (4)
N1i—Co1—N5	101.43 (15)	N4—C1—H1A	117.9
N5ii—Co1—N5	77.60 (15)	C2—C1—H1A	117.9
O1—Co1—N5	84.88 (13)	C3—C2—C1	121.3 (5)
O1W—Co1—N4	89.00 (17)	C3—C2—H2A	119.4
N1i—Co1—N4	93.61 (14)	C1—C2—H2A	119.4
N5ii—Co1—N4	95.87 (14)	C2—C3—C4	116.4 (4)
O1—Co1—N4	80.35 (12)	C2—C3—H3A	121.8
N5—Co1—N4	164.06 (14)	C4—C3—H3A	121.8
N3—O1—Co1	107.4 (2)	N1—C4—C5	107.7 (4)
N2—N1—C4	107.9 (4)	N1—C4—C3	136.2 (4)
N2—N1—Co1iii	118.9 (3)	C5—C4—C3	116.1 (4)
C4—N1—Co1iii	133.2 (3)	N3—C5—N4	124.4 (4)
N3—N2—N1	107.4 (3)	N3—C5—C4	105.8 (4)
N2—N3—O1	124.8 (3)	N4—C5—C4	129.8 (4)
N2—N3—C5	111.2 (3)	Co1—O1W—H1WB	111 (5)
O1—N3—C5	124.0 (3)	Co1—O1W—H1WA	125 (5)
C1—N4—C5	112.2 (4)	H1WB—O1W—H1WA	105 (7)
O1W—Co1—O1—N3	−93.8 (3)	N5ii—Co1—N5—Co1ii	0.0
N1i—Co1—O1—N3	−32.4 (12)	O1—Co1—N5—Co1ii	−89.23 (15)
N5ii—Co1—O1—N3	91.4 (3)	N4—Co1—N5—Co1ii	−67.1 (5)
N5—Co1—O1—N3	169.1 (3)	Co1ii—N5—N6—N7	91 (38)
N4—Co1—O1—N3	−4.9 (2)	Co1—N5—N6—N7	−116 (38)
C4—N1—N2—N3	0.9 (5)	C5—N4—C1—C2	0.0 (7)
Co1iii—N1—N2—N3	179.0 (3)	Co1—N4—C1—C2	−177.8 (4)
N1—N2—N3—O1	179.9 (4)	N4—C1—C2—C3	1.3 (8)
N1—N2—N3—C5	0.1 (5)	C1—C2—C3—C4	−0.6 (8)
Co1—O1—N3—N2	−174.8 (3)	N2—N1—C4—C5	−1.5 (5)
Co1—O1—N3—C5	4.9 (5)	Co1iii—N1—C4—C5	−179.3 (3)
O1W—Co1—N4—C1	−87.4 (6)	N2—N1—C4—C3	176.7 (5)
N1i—Co1—N4—C1	−0.8 (6)	Co1iii—N1—C4—C3	−1.1 (8)
N5ii—Co1—N4—C1	95.3 (6)	C2—C3—C4—N1	−179.2 (5)
O1—Co1—N4—C1	−177.6 (6)	C2—C3—C4—C5	−1.1 (7)
N5—Co1—N4—C1	160.0 (5)	N2—N3—C5—N4	179.1 (4)
O1W—Co1—N4—C5	94.7 (3)	O1—N3—C5—N4	−0.7 (6)
N1i—Co1—N4—C5	−178.7 (3)	N2—N3—C5—C4	−1.1 (5)
N5ii—Co1—N4—C5	−82.7 (3)	O1—N3—C5—C4	179.1 (4)
O1—Co1—N4—C5	4.5 (3)	C1—N4—C5—N3	177.6 (4)
N5—Co1—N4—C5	−17.9 (6)	Co1—N4—C5—N3	−3.7 (5)
O1W—Co1—N5—N6	24.1 (4)	C1—N4—C5—C4	−2.2 (7)
N1i—Co1—N5—N6	−64.0 (4)	Co1—N4—C5—C4	176.5 (4)
N5ii—Co1—N5—N6	−157.3 (5)	N1—C4—C5—N3	1.6 (5)
O1—Co1—N5—N6	113.5 (4)	C3—C4—C5—N3	−177.0 (4)
N4—Co1—N5—N6	135.6 (5)	N1—C4—C5—N4	−178.6 (4)
O1W—Co1—N5—Co1ii	−178.63 (17)	C3—C4—C5—N4	2.8 (7)
N1i—Co1—N5—Co1ii	93.31 (16)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···N7iv	0.74 (7)	2.15 (7)	2.894 (6)	178 (7)
O1W—H1WA···O1v	0.84 (8)	1.87 (8)	2.661 (5)	156 (8)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WB⋯N7i	0.74 (7)	2.15 (7)	2.894 (6)	178 (7)
O1W—H1WA⋯O1ii	0.84 (8)	1.87 (8)	2.661 (5)	156 (8)

Symmetry codes: (i) ; (ii) .