Diaqua-bis(tetra-zolo[1,5-a]pyridine-8-carboxyl-ato-κN,O)cobalt(II) dihydrate.

In the title compound, [Co(C(6)H(3)N(4)O(2))(2)(H(2)O)(2)]·2H(2)O, the Co(II) atom is located on an inversion center in a slightly distorted octa-hedral environment formed by the O atoms of two water mol-ecules, and the N and O atoms of the chelating tetra-zolo[1,5-a]pyridine-8-carboxyl-ate anions. Hydrogen bonds of the O-H⋯O and O-H⋯N types result in a three-dimensional supra-molecular network.

Related literature

For background to coordination compounds and their synthesis by in situ reaction, see: Chen & Tong (2007 ▶); Liu et al. (2005 ▶); Li et al. (2007 ▶).

Experimental

Crystal data

[Co(C6H3N4O2)2(H2O)2]·2H2O

M = 457.24

Orthorhombic,

a = 19.041 (4) Å

b = 11.694 (2) Å

c = 7.5371 (15) Å

V = 1678.3 (6) Å3

Z = 4

Mo Kα radiation

μ = 1.09 mm−1

T = 293 K

0.5 × 0.5 × 0.4 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.530, T max = 0.667

13120 measured reflections

1482 independent reflections

1203 reflections with I > 2σ(I)

R int = 0.081

Refinement

R[F 2 > 2σ(F 2)] = 0.055

wR(F 2) = 0.090

S = 1.21

1482 reflections

148 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.34 e Å−3

Δρmin = −0.54 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/S1600536809019187/ng2582sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809019187/ng2582Isup2.hkl

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

[Co(C6H3N4O2)2(H2O)2]·2H2O	Dx = 1.810 Mg m−3
Mr = 457.24	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pnna	Cell parameters from 11987 reflections
a = 19.041 (4) Å	θ = 3.3–27.8°
b = 11.694 (2) Å	µ = 1.09 mm−1
c = 7.5371 (15) Å	T = 293 K
V = 1678.3 (6) Å3	Block, red
Z = 4	0.5 × 0.5 × 0.4 mm
F(000) = 932

Rigaku SCXmini diffractometer	1482 independent reflections
Radiation source: fine-focus sealed tube	1203 reflections with I > 2σ(I)
graphite	Rint = 0.081
ω scans	θmax = 25.0°, θmin = 3.2°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −22→22
Tmin = 0.530, Tmax = 0.667	k = −13→13
13120 measured reflections	l = −8→8

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)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090	H atoms treated by a mixture of independent and constrained refinement
S = 1.21	w = 1/[σ2(Fo2) + (0.0256P)2 + 2.1174P] where P = (Fo2 + 2Fc2)/3
1482 reflections	(Δ/σ)max < 0.001
148 parameters	Δρmax = 0.34 e Å−3
0 restraints	Δρmin = −0.54 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	0.2500	0.0000	0.86713 (10)	0.0185 (3)
O1	0.20211 (15)	0.1011 (2)	0.6721 (4)	0.0258 (7)
O1W	0.20777 (17)	0.1069 (3)	1.0644 (4)	0.0282 (8)
H1WB	0.187 (2)	0.167 (2)	1.037 (5)	0.028 (14)*
H1WA	0.234 (2)	0.120 (4)	1.151 (5)	0.034 (16)*
O2	0.12294 (15)	0.2126 (2)	0.5359 (4)	0.0310 (8)
N1	0.15291 (19)	−0.0903 (3)	0.8639 (4)	0.0220 (8)
N2	0.1335 (2)	−0.1860 (3)	0.9493 (5)	0.0307 (10)
N3	0.0650 (2)	−0.2019 (3)	0.9438 (5)	0.0315 (10)
N4	0.03825 (19)	−0.1111 (3)	0.8530 (5)	0.0236 (9)
C1	0.1390 (2)	0.1307 (3)	0.6326 (5)	0.0220 (10)
C2	0.0793 (2)	0.0595 (3)	0.7064 (6)	0.0199 (9)
C3	0.0093 (2)	0.0832 (4)	0.6782 (6)	0.0251 (11)
H3A	−0.0022	0.1500	0.6180	0.030*
C4	−0.0468 (2)	0.0108 (3)	0.7364 (6)	0.0276 (11)
H4A	−0.0933	0.0318	0.7165	0.033*
C5	−0.0318 (2)	−0.0885 (4)	0.8204 (6)	0.0286 (11)
H5A	−0.0670	−0.1391	0.8547	0.034*
C6	0.0929 (2)	−0.0430 (4)	0.8022 (6)	0.0209 (10)
O2W	0.28936 (19)	0.1261 (3)	0.3682 (4)	0.0363 (9)
H2WB	0.259 (2)	0.108 (4)	0.444 (5)	0.051 (19)*
H2WA	0.312 (2)	0.182 (3)	0.408 (6)	0.042 (16)*

	U11	U22	U33	U12	U13	U23
Co1	0.0154 (5)	0.0195 (5)	0.0206 (5)	0.0011 (3)	0.000	0.000
O1	0.0205 (17)	0.0295 (17)	0.0274 (18)	−0.0008 (13)	0.0002 (13)	0.0101 (14)
O1W	0.029 (2)	0.0236 (18)	0.032 (2)	0.0111 (14)	−0.0028 (15)	−0.0049 (14)
O2	0.0291 (19)	0.0258 (18)	0.038 (2)	−0.0023 (14)	−0.0044 (15)	0.0131 (15)
N1	0.023 (2)	0.0189 (18)	0.024 (2)	0.0013 (15)	−0.0020 (15)	0.0079 (15)
N2	0.033 (2)	0.023 (2)	0.036 (2)	−0.0045 (17)	−0.0012 (18)	0.0059 (18)
N3	0.033 (2)	0.027 (2)	0.035 (2)	−0.0027 (17)	0.0033 (18)	0.0082 (18)
N4	0.023 (2)	0.0206 (19)	0.027 (2)	−0.0040 (16)	−0.0012 (16)	0.0039 (16)
C1	0.028 (3)	0.019 (2)	0.019 (2)	0.0023 (19)	−0.0032 (19)	−0.0003 (18)
C2	0.022 (2)	0.018 (2)	0.020 (2)	−0.0037 (18)	−0.0049 (18)	0.0002 (18)
C3	0.028 (3)	0.023 (2)	0.024 (3)	0.0014 (19)	−0.0023 (19)	−0.0004 (19)
C4	0.019 (2)	0.034 (3)	0.029 (3)	0.0030 (19)	−0.0016 (19)	−0.003 (2)
C5	0.022 (3)	0.031 (3)	0.033 (3)	−0.008 (2)	0.002 (2)	−0.003 (2)
C6	0.019 (2)	0.022 (2)	0.021 (2)	−0.0030 (18)	−0.0032 (18)	0.0008 (19)
O2W	0.035 (2)	0.042 (2)	0.031 (2)	−0.0088 (17)	0.0054 (16)	−0.0055 (16)

Co1—O1	2.095 (3)	N3—N4	1.362 (5)
Co1—O1i	2.095 (3)	N4—C6	1.365 (5)
Co1—O1W	2.102 (3)	N4—C5	1.382 (6)
Co1—O1Wi	2.102 (3)	C1—C2	1.516 (6)
Co1—N1	2.129 (4)	C2—C3	1.378 (6)
Co1—N1i	2.129 (4)	C2—C6	1.424 (6)
O1—C1	1.286 (5)	C3—C4	1.432 (6)
O1W—H1WB	0.825 (18)	C3—H3A	0.9300
O1W—H1WA	0.842 (19)	C4—C5	1.353 (6)
O2—C1	1.242 (5)	C4—H4A	0.9300
N1—N2	1.342 (5)	C5—H5A	0.9300
N1—C6	1.351 (5)	O2W—H2WB	0.835 (19)
N2—N3	1.318 (5)	O2W—H2WA	0.842 (19)
O1—Co1—O1i	90.89 (16)	N2—N3—N4	106.0 (3)
O1—Co1—O1W	89.66 (13)	N3—N4—C6	108.1 (4)
O1i—Co1—O1W	176.49 (12)	N3—N4—C5	126.8 (4)
O1—Co1—O1Wi	176.49 (12)	C6—N4—C5	125.1 (4)
O1i—Co1—O1Wi	89.66 (13)	O2—C1—O1	125.0 (4)
O1W—Co1—O1Wi	89.99 (18)	O2—C1—C2	117.0 (4)
O1—Co1—N1	83.91 (12)	O1—C1—C2	117.9 (4)
O1i—Co1—N1	95.17 (12)	C3—C2—C6	115.1 (4)
O1W—Co1—N1	88.33 (13)	C3—C2—C1	124.0 (4)
O1Wi—Co1—N1	92.58 (13)	C6—C2—C1	120.8 (4)
O1—Co1—N1i	95.17 (12)	C2—C3—C4	123.8 (4)
O1i—Co1—N1i	83.91 (12)	C2—C3—H3A	118.1
O1W—Co1—N1i	92.58 (13)	C4—C3—H3A	118.1
O1Wi—Co1—N1i	88.33 (13)	C5—C4—C3	119.6 (4)
N1—Co1—N1i	178.70 (19)	C5—C4—H4A	120.2
C1—O1—Co1	136.2 (3)	C3—C4—H4A	120.2
Co1—O1W—H1WB	120 (3)	C4—C5—N4	116.8 (4)
Co1—O1W—H1WA	115 (3)	C4—C5—H5A	121.6
H1WB—O1W—H1WA	109 (2)	N4—C5—H5A	121.6
N2—N1—C6	105.8 (3)	N1—C6—N4	108.0 (4)
N2—N1—Co1	130.3 (3)	N1—C6—C2	132.4 (4)
C6—N1—Co1	122.3 (3)	N4—C6—C2	119.6 (4)
N3—N2—N1	112.1 (3)	H2WB—O2W—H2WA	107 (3)
O1i—Co1—O1—C1	123.8 (4)	O2—C1—C2—C3	−2.7 (6)
O1W—Co1—O1—C1	−59.7 (4)	O1—C1—C2—C3	178.3 (4)
O1Wi—Co1—O1—C1	25 (2)	O2—C1—C2—C6	173.1 (4)
N1—Co1—O1—C1	28.7 (4)	O1—C1—C2—C6	−5.9 (6)
N1i—Co1—O1—C1	−152.2 (4)	C6—C2—C3—C4	−1.1 (6)
O1—Co1—N1—N2	174.9 (4)	C1—C2—C3—C4	174.9 (4)
O1i—Co1—N1—N2	84.5 (4)	C2—C3—C4—C5	−1.7 (7)
O1W—Co1—N1—N2	−95.3 (4)	C3—C4—C5—N4	3.2 (6)
O1Wi—Co1—N1—N2	−5.3 (4)	N3—N4—C5—C4	176.0 (4)
N1i—Co1—N1—N2	129.7 (4)	C6—N4—C5—C4	−2.1 (7)
O1—Co1—N1—C6	−21.2 (3)	N2—N1—C6—N4	0.4 (5)
O1i—Co1—N1—C6	−111.5 (3)	Co1—N1—C6—N4	−166.9 (3)
O1W—Co1—N1—C6	68.6 (3)	N2—N1—C6—C2	178.1 (5)
O1Wi—Co1—N1—C6	158.6 (3)	Co1—N1—C6—C2	10.8 (7)
N1i—Co1—N1—C6	−66.4 (3)	N3—N4—C6—N1	−1.1 (5)
C6—N1—N2—N3	0.4 (5)	C5—N4—C6—N1	177.4 (4)
Co1—N1—N2—N3	166.3 (3)	N3—N4—C6—C2	−179.1 (4)
N1—N2—N3—N4	−1.1 (5)	C5—N4—C6—C2	−0.7 (6)
N2—N3—N4—C6	1.3 (4)	C3—C2—C6—N1	−175.3 (4)
N2—N3—N4—C5	−177.1 (4)	C1—C2—C6—N1	8.6 (7)
Co1—O1—C1—O2	162.2 (3)	C3—C2—C6—N4	2.2 (6)
Co1—O1—C1—C2	−18.9 (6)	C1—C2—C6—N4	−173.9 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WB···O2ii	0.83 (2)	1.95 (2)	2.763 (4)	168 (4)
O1W—H1WA···O2Wiii	0.84 (2)	1.94 (2)	2.776 (5)	170 (5)
O2W—H2WB···O1	0.84 (2)	2.04 (3)	2.845 (4)	163 (4)
O2W—H2WA···N2iv	0.84 (2)	2.15 (2)	2.981 (5)	171 (4)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WB⋯O2i	0.825 (18)	1.950 (19)	2.763 (4)	168 (4)
O1W—H1WA⋯O2Wii	0.842 (19)	1.943 (19)	2.776 (5)	170 (5)
O2W—H2WB⋯O1	0.835 (19)	2.04 (3)	2.845 (4)	163 (4)
O2W—H2WA⋯N2iii	0.842 (19)	2.15 (2)	2.981 (5)	171 (4)

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