Bis[4-amino-3,5-bis-(pyridin-2-yl)-4H-1,2,4-triazole-κ(2)N(1),N(5)]diaqua-cobalt(II) bis-(perchlorate).

In the title structure, [Co(C(12)H(10)N(6))(2)(H(2)O)(2)](ClO(4))(2), the Co(II) atom lies on an inversion centre and is coordinated in a slightly distorted octa-hedral geometry by four N atoms from two 4-amino-3,5-bis-(pyridin-2-yl)-4H-1,2,4-triazole (adpt) ligands in equatorial positions and two O atoms from two water mol-ecules in axial positions. An intra-molecular N-H⋯N inter-action stabilizes the mol-ecular conformation. Inter-molecular N-H⋯O and O-H⋯O inter-actions involving the perchlorate counter-anions extend the monomeric compound into a two-dimensional network parallel to the bc plane.

Related literature

For the synthesis of the adpt ligand, see: Geldard & Lions (1965 ▶). For background to the coordination chemistry of the adpt ligand, see: Meng et al. (2009 ▶). For intra­molecular hydrogen bonds in the adpt ligand, see: Kitchen et al. (2008 ▶). For other Co(II) coordination compounds with the same ligand, see: Keij et al. (1984 ▶); Peng et al. (2006 ▶); García-Couceiro et al. (2009 ▶); White et al. (2010 ▶).

Experimental

Crystal data

[Co(C12H10N6)2(H2O)2](ClO4)2

M = 770.38

Monoclinic,

a = 8.5839 (17) Å

b = 12.950 (3) Å

c = 14.975 (5) Å

β = 114.34 (2)°

V = 1516.7 (7) Å3

Z = 2

Mo Kα radiation

μ = 0.82 mm−1

T = 293 K

0.04 × 0.03 × 0.01 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.971, T max = 0.992

10155 measured reflections

2681 independent reflections

2336 reflections with I > 2σ(I)

R int = 0.038

Refinement

R[F 2 > 2σ(F 2)] = 0.050

wR(F 2) = 0.121

S = 1.07

2681 reflections

223 parameters

H-atom parameters constrained

Δρmax = 0.87 e Å−3

Δρmin = −0.50 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); 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 & Putz, 2006 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812038573/wm2664sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812038573/wm2664Isup2.hkl

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

[Co(C12H10N6)2(H2O)2](ClO4)2	F(000) = 786
Mr = 770.38	Dx = 1.687 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3601 reflections
a = 8.5839 (17) Å	θ = 2.2–27.9°
b = 12.950 (3) Å	µ = 0.82 mm−1
c = 14.975 (5) Å	T = 293 K
β = 114.34 (2)°	Block, dark red
V = 1516.7 (7) Å3	0.04 × 0.03 × 0.01 mm
Z = 2

Bruker SMART APEX CCD diffractometer	2681 independent reflections
Radiation source: fine-focus sealed tube	2336 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
ω scans	θmax = 25.0°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→10
Tmin = 0.971, Tmax = 0.992	k = −15→15
10155 measured reflections	l = −17→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)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.121	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0587P)2 + 2.3812P] where P = (Fo2 + 2Fc2)/3
2681 reflections	(Δ/σ)max < 0.001
223 parameters	Δρmax = 0.87 e Å−3
0 restraints	Δρmin = −0.50 e Å−3

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	0.5000	0.5000	0.5000	0.0181 (2)
Cl1	0.51836 (11)	0.31957 (6)	0.20373 (6)	0.0255 (2)
N1	0.2655 (3)	0.5819 (2)	0.46508 (18)	0.0182 (6)
N2	0.7370 (3)	0.6987 (2)	0.59168 (19)	0.0203 (6)
N3	0.5833 (3)	0.64755 (19)	0.55294 (19)	0.0188 (6)
N4	0.5287 (3)	0.80947 (19)	0.56599 (18)	0.0165 (6)
N5	0.7829 (4)	0.9719 (2)	0.6482 (2)	0.0247 (6)
N6	0.4322 (4)	0.9001 (2)	0.5607 (2)	0.0295 (7)
H6A	0.3984	0.9278	0.5012	0.044*
H6B	0.4971	0.9452	0.6054	0.044*
O1	0.5064 (3)	0.54303 (18)	0.36619 (16)	0.0287 (6)
H1A	0.5952	0.5177	0.3628	0.043*
H1B	0.5093	0.6085	0.3630	0.043*
O2	0.6254 (4)	0.2589 (3)	0.1740 (3)	0.0633 (10)
O3	0.4116 (4)	0.3823 (2)	0.1213 (2)	0.0555 (9)
O4	0.6210 (4)	0.3837 (2)	0.2840 (2)	0.0475 (8)
O5	0.4126 (4)	0.2533 (3)	0.2297 (2)	0.0687 (11)
C1	0.2804 (4)	0.6823 (2)	0.4928 (2)	0.0181 (7)
C2	0.1401 (4)	0.7437 (3)	0.4777 (2)	0.0229 (7)
H2	0.1537	0.8123	0.4977	0.027*
C3	−0.0217 (4)	0.7004 (3)	0.4318 (3)	0.0273 (8)
H3	−0.1184	0.7398	0.4211	0.033*
C4	−0.0381 (4)	0.5988 (3)	0.4024 (2)	0.0261 (8)
H4	−0.1457	0.5692	0.3704	0.031*
C5	0.1082 (4)	0.5415 (3)	0.4210 (2)	0.0228 (7)
H5	0.0969	0.4724	0.4023	0.027*
C6	0.4598 (4)	0.7148 (2)	0.5385 (2)	0.0171 (7)
C7	0.7014 (4)	0.7965 (2)	0.5981 (2)	0.0190 (7)
C8	0.8325 (4)	0.8777 (2)	0.6329 (2)	0.0205 (7)
C9	0.9991 (4)	0.8547 (3)	0.6470 (3)	0.0285 (8)
H9	1.0293	0.7879	0.6378	0.034*
C10	1.1191 (5)	0.9332 (3)	0.6750 (3)	0.0334 (9)
H10	1.2307	0.9207	0.6828	0.040*
C11	1.0696 (5)	1.0310 (3)	0.6914 (3)	0.0313 (8)
H11	1.1477	1.0851	0.7107	0.038*
C12	0.9036 (5)	1.0464 (3)	0.6786 (3)	0.0287 (8)
H12	0.8726	1.1116	0.6915	0.034*

	U11	U22	U33	U12	U13	U23
Co1	0.0183 (3)	0.0139 (3)	0.0231 (3)	−0.0002 (2)	0.0096 (3)	−0.0014 (2)
Cl1	0.0309 (5)	0.0211 (4)	0.0282 (5)	−0.0011 (3)	0.0160 (4)	−0.0031 (3)
N1	0.0186 (14)	0.0168 (14)	0.0212 (13)	−0.0010 (11)	0.0103 (11)	0.0001 (11)
N2	0.0157 (14)	0.0183 (14)	0.0245 (14)	−0.0012 (11)	0.0058 (12)	−0.0021 (11)
N3	0.0174 (14)	0.0143 (13)	0.0244 (14)	0.0001 (11)	0.0083 (12)	−0.0013 (11)
N4	0.0191 (14)	0.0131 (13)	0.0185 (13)	0.0010 (10)	0.0091 (11)	−0.0003 (10)
N5	0.0233 (15)	0.0187 (14)	0.0297 (16)	−0.0012 (12)	0.0086 (13)	−0.0012 (12)
N6	0.0262 (16)	0.0185 (15)	0.0424 (18)	0.0023 (12)	0.0128 (14)	−0.0011 (13)
O1	0.0389 (15)	0.0206 (12)	0.0312 (13)	0.0066 (11)	0.0191 (12)	0.0034 (10)
O2	0.0474 (19)	0.070 (2)	0.073 (2)	0.0008 (17)	0.0256 (17)	−0.0440 (19)
O3	0.062 (2)	0.0395 (18)	0.0509 (18)	0.0045 (16)	0.0092 (16)	0.0161 (14)
O4	0.0537 (19)	0.0519 (18)	0.0393 (16)	−0.0126 (15)	0.0217 (14)	−0.0229 (14)
O5	0.060 (2)	0.096 (3)	0.0425 (18)	−0.046 (2)	0.0130 (16)	0.0131 (18)
C1	0.0217 (17)	0.0179 (16)	0.0181 (16)	−0.0007 (13)	0.0116 (14)	0.0017 (12)
C2	0.0237 (18)	0.0196 (17)	0.0283 (18)	0.0016 (14)	0.0138 (15)	−0.0002 (14)
C3	0.0205 (18)	0.0293 (19)	0.035 (2)	0.0053 (15)	0.0145 (16)	0.0059 (15)
C4	0.0165 (17)	0.032 (2)	0.0295 (18)	−0.0049 (15)	0.0090 (15)	−0.0010 (15)
C5	0.0240 (18)	0.0206 (17)	0.0268 (17)	−0.0019 (14)	0.0134 (15)	−0.0012 (14)
C6	0.0212 (17)	0.0156 (16)	0.0175 (15)	−0.0007 (13)	0.0109 (13)	0.0007 (12)
C7	0.0218 (17)	0.0181 (16)	0.0193 (16)	−0.0002 (13)	0.0107 (14)	0.0002 (13)
C8	0.0214 (17)	0.0196 (17)	0.0198 (16)	−0.0013 (13)	0.0077 (14)	−0.0007 (13)
C9	0.0248 (19)	0.0256 (19)	0.0339 (19)	−0.0015 (15)	0.0111 (16)	−0.0073 (15)
C10	0.0230 (19)	0.039 (2)	0.038 (2)	−0.0043 (16)	0.0120 (17)	−0.0086 (17)
C11	0.028 (2)	0.029 (2)	0.031 (2)	−0.0115 (16)	0.0065 (16)	−0.0048 (16)
C12	0.029 (2)	0.0191 (18)	0.0338 (19)	−0.0032 (15)	0.0089 (16)	−0.0063 (15)

Co1—N3	2.079 (3)	N6—H6B	0.8901
Co1—N3i	2.079 (3)	O1—H1A	0.8500
Co1—O1i	2.102 (2)	O1—H1B	0.8500
Co1—O1	2.102 (2)	C1—C2	1.381 (4)
Co1—N1	2.141 (3)	C1—C6	1.466 (4)
Co1—N1i	2.141 (3)	C2—C3	1.389 (5)
Cl1—O2	1.413 (3)	C2—H2	0.9300
Cl1—O5	1.416 (3)	C3—C4	1.376 (5)
Cl1—O4	1.428 (3)	C3—H3	0.9300
Cl1—O3	1.446 (3)	C4—C5	1.385 (5)
N1—C5	1.341 (4)	C4—H4	0.9300
N1—C1	1.355 (4)	C5—H5	0.9300
N2—C7	1.316 (4)	C7—C8	1.470 (4)
N2—N3	1.372 (4)	C8—C9	1.389 (5)
N3—C6	1.319 (4)	C9—C10	1.384 (5)
N4—C6	1.350 (4)	C9—H9	0.9300
N4—C7	1.367 (4)	C10—C11	1.390 (5)
N4—N6	1.420 (4)	C10—H10	0.9300
N5—C8	1.342 (4)	C11—C12	1.372 (5)
N5—C12	1.350 (5)	C11—H11	0.9300
N6—H6A	0.8901	C12—H12	0.9300
N3—Co1—N3i	180.0	H1A—O1—H1B	109.5
N3—Co1—O1i	91.15 (10)	N1—C1—C2	122.4 (3)
N3i—Co1—O1i	88.85 (10)	N1—C1—C6	111.5 (3)
N3—Co1—O1	88.85 (10)	C2—C1—C6	126.1 (3)
N3i—Co1—O1	91.15 (10)	C1—C2—C3	118.4 (3)
O1i—Co1—O1	180.000 (1)	C1—C2—H2	120.8
N3—Co1—N1	77.24 (10)	C3—C2—H2	120.8
N3i—Co1—N1	102.76 (10)	C4—C3—C2	119.6 (3)
O1i—Co1—N1	88.45 (9)	C4—C3—H3	120.2
O1—Co1—N1	91.55 (9)	C2—C3—H3	120.2
N3—Co1—N1i	102.76 (10)	C3—C4—C5	119.0 (3)
N3i—Co1—N1i	77.24 (10)	C3—C4—H4	120.5
O1i—Co1—N1i	91.55 (9)	C5—C4—H4	120.5
O1—Co1—N1i	88.45 (9)	N1—C5—C4	122.3 (3)
N1—Co1—N1i	180.000 (1)	N1—C5—H5	118.8
O2—Cl1—O5	108.9 (3)	C4—C5—H5	118.8
O2—Cl1—O4	109.47 (19)	N3—C6—N4	109.2 (3)
O5—Cl1—O4	111.4 (2)	N3—C6—C1	120.4 (3)
O2—Cl1—O3	108.0 (2)	N4—C6—C1	130.3 (3)
O5—Cl1—O3	108.8 (2)	N2—C7—N4	110.1 (3)
O4—Cl1—O3	110.2 (2)	N2—C7—C8	123.2 (3)
C5—N1—C1	118.3 (3)	N4—C7—C8	126.7 (3)
C5—N1—Co1	125.6 (2)	N5—C8—C9	123.3 (3)
C1—N1—Co1	116.1 (2)	N5—C8—C7	117.4 (3)
C7—N2—N3	106.5 (3)	C9—C8—C7	119.3 (3)
C6—N3—N2	108.6 (2)	C10—C9—C8	118.7 (3)
C6—N3—Co1	114.6 (2)	C10—C9—H9	120.7
N2—N3—Co1	136.4 (2)	C8—C9—H9	120.7
C6—N4—C7	105.7 (3)	C9—C10—C11	118.7 (3)
C6—N4—N6	124.2 (3)	C9—C10—H10	120.7
C7—N4—N6	130.1 (3)	C11—C10—H10	120.7
C8—N5—C12	117.0 (3)	C12—C11—C10	118.9 (3)
N4—N6—H6A	109.3	C12—C11—H11	120.6
N4—N6—H6B	109.2	C10—C11—H11	120.6
H6A—N6—H6B	109.5	N5—C12—C11	123.5 (3)
Co1—O1—H1A	109.3	N5—C12—H12	118.2
Co1—O1—H1B	109.3	C11—C12—H12	118.2
N3—Co1—N1—C5	−179.1 (3)	Co1—N3—C6—N4	−173.37 (18)
N3i—Co1—N1—C5	0.9 (3)	N2—N3—C6—C1	176.9 (3)
O1i—Co1—N1—C5	−87.5 (3)	Co1—N3—C6—C1	3.0 (4)
O1—Co1—N1—C5	92.5 (3)	C7—N4—C6—N3	0.0 (3)
N3—Co1—N1—C1	−0.9 (2)	N6—N4—C6—N3	−179.7 (3)
N3i—Co1—N1—C1	179.1 (2)	C7—N4—C6—C1	−175.8 (3)
O1i—Co1—N1—C1	90.7 (2)	N6—N4—C6—C1	4.4 (5)
O1—Co1—N1—C1	−89.3 (2)	N1—C1—C6—N3	−3.6 (4)
C7—N2—N3—C6	−1.0 (3)	C2—C1—C6—N3	176.9 (3)
C7—N2—N3—Co1	171.1 (2)	N1—C1—C6—N4	171.8 (3)
O1i—Co1—N3—C6	−89.3 (2)	C2—C1—C6—N4	−7.7 (5)
O1—Co1—N3—C6	90.7 (2)	N3—N2—C7—N4	1.0 (3)
N1—Co1—N3—C6	−1.1 (2)	N3—N2—C7—C8	−177.6 (3)
N1i—Co1—N3—C6	178.9 (2)	C6—N4—C7—N2	−0.6 (3)
O1i—Co1—N3—N2	99.0 (3)	N6—N4—C7—N2	179.1 (3)
O1—Co1—N3—N2	−81.0 (3)	C6—N4—C7—C8	177.8 (3)
N1—Co1—N3—N2	−172.8 (3)	N6—N4—C7—C8	−2.4 (5)
N1i—Co1—N3—N2	7.2 (3)	C12—N5—C8—C9	0.2 (5)
C5—N1—C1—C2	0.3 (4)	C12—N5—C8—C7	−178.9 (3)
Co1—N1—C1—C2	−178.0 (2)	N2—C7—C8—N5	−171.5 (3)
C5—N1—C1—C6	−179.2 (3)	N4—C7—C8—N5	10.2 (5)
Co1—N1—C1—C6	2.5 (3)	N2—C7—C8—C9	9.4 (5)
N1—C1—C2—C3	−0.4 (5)	N4—C7—C8—C9	−169.0 (3)
C6—C1—C2—C3	179.1 (3)	N5—C8—C9—C10	−2.3 (5)
C1—C2—C3—C4	−0.4 (5)	C7—C8—C9—C10	176.8 (3)
C2—C3—C4—C5	1.3 (5)	C8—C9—C10—C11	2.3 (5)
C1—N1—C5—C4	0.6 (5)	C9—C10—C11—C12	−0.4 (5)
Co1—N1—C5—C4	178.8 (2)	C8—N5—C12—C11	1.9 (5)
C3—C4—C5—N1	−1.4 (5)	C10—C11—C12—N5	−1.8 (6)
N2—N3—C6—N4	0.6 (3)

D—H···A	D—H	H···A	D···A	D—H···A
N6—H6B···N5	0.89	2.29	2.897 (4)	125
N6—H6B···O3ii	0.89	2.39	2.989 (4)	124
O1—H1A···O4	0.85	2.16	2.782 (4)	130
O1—H1B···O2iii	0.85	2.22	2.983 (4)	150
O1—H1B···O5iii	0.85	2.58	3.284 (5)	141

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N6—H6B⋯N5	0.89	2.29	2.897 (4)	125
N6—H6B⋯O3i	0.89	2.39	2.989 (4)	124
O1—H1A⋯O4	0.85	2.16	2.782 (4)	130
O1—H1B⋯O2ii	0.85	2.22	2.983 (4)	150
O1—H1B⋯O5ii	0.85	2.58	3.284 (5)	141

Symmetry codes: (i) ; (ii) .