Diaqua-bis-[5-(pyrazin-2-yl-κN)-3-(pyridin-3-yl)-1,2,4-triazolido-κN]cadmium.

In the title compound, [Cd(C(11)H(7)N(6))(2)(H(2)O)(2)], the Cd(II) cation is located on an inversion center and is coordinated by four N atoms from two 5-(pyrazin-2-yl)-3-(pyridin-3-yl)-1,2,4-triazol-ide anions and two water mol-ecules in a distorted octa-hedral geometry. The triazolide ligand is nearly planar: the central triazole ring is oriented at dihedral angles of 4.63 (13) and 8.41 (13)° with respect to the pyrazine and pyridine rings. Inter-molecular O-H⋯N hydrogen bonds link the mol-ecules into a two-dimensional supra-molecular network parallel to (001).

Related literature

For background to metal-organic frameworks, see: Kitagawa et al. (2004 ▶). For 1,2,4-triazole derivatives, see: Chen et al. (2006 ▶); Zhang et al. (2005 ▶).

Experimental

Crystal data

[Cd(C11H7N6)2(H2O)2]

M = 594.88

Monoclinic,

a = 8.640 (5) Å

b = 5.684 (3) Å

c = 23.157 (13) Å

β = 99.102 (6)°

V = 1122.9 (11) Å3

Z = 2

Mo Kα radiation

μ = 1.02 mm−1

T = 296 K

0.24 × 0.21 × 0.20 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.782, T max = 0.815

11387 measured reflections

2571 independent reflections

2251 reflections with I > 2σ(I)

R int = 0.057

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.081

S = 1.09

2571 reflections

175 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.38 e Å−3

Δρmin = −0.82 e Å−3

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; 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 datablock(s) I, global. DOI: 10.1107/S1600536811045545/xu5363sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811045545/xu5363Isup2.hkl

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

[Cd(C11H7N6)2(H2O)2]	F(000) = 596
Mr = 594.88	Dx = 1.759 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2671 reflections
a = 8.640 (5) Å	θ = 2.4–27.5°
b = 5.684 (3) Å	µ = 1.02 mm−1
c = 23.157 (13) Å	T = 296 K
β = 99.102 (6)°	Prism, colorless
V = 1122.9 (11) Å3	0.24 × 0.21 × 0.20 mm
Z = 2

Bruker SMART CCD diffractometer	2571 independent reflections
Radiation source: fine-focus sealed tube	2251 reflections with I > 2σ(I)
graphite	Rint = 0.057
φ and ω scans	θmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→11
Tmin = 0.782, Tmax = 0.815	k = −7→7
11387 measured reflections	l = −30→30

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)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ2(Fo2) + (0.0336P)2 + 0.5415P] where P = (Fo2 + 2Fc2)/3
2571 reflections	(Δ/σ)max < 0.001
175 parameters	Δρmax = 0.38 e Å−3
3 restraints	Δρmin = −0.82 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
Cd1	0.0000	1.0000	0.0000	0.02997 (10)
N1	0.0416 (2)	1.1638 (3)	0.09658 (9)	0.0272 (4)
N2	0.0947 (3)	1.2756 (4)	0.21582 (9)	0.0365 (5)
N3	0.1919 (2)	0.7738 (3)	0.05584 (9)	0.0295 (4)
N4	0.2884 (2)	0.5850 (4)	0.05077 (9)	0.0306 (4)
N5	0.3260 (2)	0.6991 (3)	0.14563 (9)	0.0290 (4)
N6	0.6292 (3)	0.0309 (4)	0.09166 (12)	0.0395 (6)
O1	−0.1880 (2)	0.7608 (3)	0.03044 (8)	0.0343 (4)
H1A	−0.263 (3)	0.840 (5)	0.0406 (13)	0.051*
H1B	−0.227 (3)	0.657 (4)	0.0055 (12)	0.051*
C1	−0.0256 (3)	1.3500 (4)	0.11794 (11)	0.0321 (5)
H1	−0.0932	1.4440	0.0925	0.039*
C2	0.0024 (3)	1.4061 (5)	0.17639 (12)	0.0346 (6)
H2	−0.0445	1.5399	0.1890	0.042*
C3	0.1625 (3)	1.0904 (5)	0.19467 (11)	0.0340 (6)
H3	0.2281	0.9955	0.2206	0.041*
C4	0.1390 (3)	1.0333 (4)	0.13529 (11)	0.0257 (5)
C5	0.2188 (3)	0.8347 (4)	0.11250 (10)	0.0266 (5)
C6	0.3651 (3)	0.5483 (4)	0.10522 (12)	0.0272 (5)
C7	0.4792 (3)	0.3558 (4)	0.12057 (11)	0.0288 (5)
C8	0.5377 (3)	0.3073 (5)	0.17899 (12)	0.0343 (6)
H8	0.5079	0.3996	0.2085	0.041*
C9	0.6405 (3)	0.1208 (5)	0.19295 (12)	0.0379 (6)
H9	0.6810	0.0867	0.2317	0.045*
C10	0.6809 (3)	−0.0120 (4)	0.14809 (15)	0.0387 (7)
H10	0.7480	−0.1390	0.1576	0.046*
C11	0.5315 (3)	0.2144 (5)	0.07830 (12)	0.0361 (6)
H11	0.4972	0.2485	0.0391	0.043*

	U11	U22	U33	U12	U13	U23
Cd1	0.03525 (16)	0.03198 (15)	0.02068 (15)	0.00690 (10)	−0.00171 (11)	−0.00100 (9)
N1	0.0299 (10)	0.0262 (9)	0.0249 (10)	0.0034 (8)	0.0026 (8)	−0.0011 (8)
N2	0.0473 (13)	0.0357 (11)	0.0264 (11)	0.0039 (10)	0.0051 (10)	−0.0055 (9)
N3	0.0328 (10)	0.0286 (10)	0.0265 (11)	0.0071 (9)	0.0029 (8)	−0.0022 (8)
N4	0.0332 (11)	0.0292 (10)	0.0290 (11)	0.0085 (9)	0.0034 (9)	−0.0033 (9)
N5	0.0289 (10)	0.0302 (10)	0.0264 (10)	0.0061 (8)	0.0001 (8)	−0.0010 (8)
N6	0.0334 (12)	0.0420 (13)	0.0434 (15)	0.0122 (10)	0.0067 (11)	−0.0048 (10)
O1	0.0345 (9)	0.0326 (9)	0.0357 (10)	0.0041 (8)	0.0055 (8)	−0.0061 (8)
C1	0.0355 (13)	0.0287 (12)	0.0318 (13)	0.0068 (10)	0.0044 (11)	0.0012 (10)
C2	0.0423 (14)	0.0292 (12)	0.0342 (14)	0.0054 (11)	0.0119 (11)	−0.0028 (11)
C3	0.0411 (14)	0.0338 (13)	0.0251 (13)	0.0057 (11)	−0.0005 (11)	−0.0005 (11)
C4	0.0249 (11)	0.0282 (11)	0.0237 (12)	0.0012 (9)	0.0029 (9)	0.0017 (9)
C5	0.0262 (11)	0.0264 (11)	0.0269 (12)	0.0027 (9)	0.0036 (9)	−0.0001 (9)
C6	0.0237 (11)	0.0295 (11)	0.0281 (13)	0.0035 (9)	0.0033 (10)	−0.0002 (10)
C7	0.0256 (11)	0.0282 (11)	0.0316 (13)	0.0043 (9)	0.0018 (10)	0.0007 (10)
C8	0.0331 (13)	0.0359 (13)	0.0330 (14)	0.0057 (11)	0.0030 (11)	−0.0010 (11)
C9	0.0355 (14)	0.0410 (14)	0.0357 (15)	0.0077 (12)	0.0011 (11)	0.0070 (12)
C10	0.0323 (13)	0.0335 (14)	0.0497 (19)	0.0104 (11)	0.0045 (13)	0.0053 (11)
C11	0.0330 (13)	0.0431 (14)	0.0315 (14)	0.0084 (11)	0.0031 (11)	−0.0025 (11)

Cd1—O1i	2.312 (2)	O1—H1A	0.850 (17)
Cd1—O1	2.312 (2)	O1—H1B	0.859 (17)
Cd1—N1i	2.397 (2)	C1—C2	1.374 (4)
Cd1—N1	2.397 (2)	C1—H1	0.9300
Cd1—N3	2.323 (2)	C2—H2	0.9300
Cd1—N3i	2.323 (2)	C3—C4	1.396 (4)
N1—C1	1.339 (3)	C3—H3	0.9300
N1—C4	1.351 (3)	C4—C5	1.464 (3)
N2—C3	1.334 (3)	C6—C7	1.478 (3)
N2—C2	1.338 (3)	C7—C11	1.396 (4)
N3—C5	1.341 (3)	C7—C8	1.395 (4)
N3—N4	1.375 (3)	C8—C9	1.388 (4)
N4—C6	1.345 (3)	C8—H8	0.9300
N5—C5	1.347 (3)	C9—C10	1.373 (4)
N5—C6	1.351 (3)	C9—H9	0.9300
N6—C10	1.335 (4)	C10—H10	0.9300
N6—C11	1.347 (3)	C11—H11	0.9300
O1i—Cd1—O1	180.00 (9)	N2—C2—C1	122.4 (2)
O1i—Cd1—N3	91.20 (8)	N2—C2—H2	118.8
O1—Cd1—N3	88.80 (8)	C1—C2—H2	118.8
O1i—Cd1—N3i	88.80 (8)	N2—C3—C4	122.8 (2)
O1—Cd1—N3i	91.20 (8)	N2—C3—H3	118.6
N3—Cd1—N3i	180.00 (9)	C4—C3—H3	118.6
O1i—Cd1—N1i	87.30 (7)	N1—C4—C3	120.3 (2)
O1—Cd1—N1i	92.70 (7)	N1—C4—C5	117.6 (2)
N3—Cd1—N1i	107.04 (7)	C3—C4—C5	122.1 (2)
N3i—Cd1—N1i	72.96 (7)	N3—C5—N5	114.0 (2)
O1i—Cd1—N1	92.70 (7)	N3—C5—C4	122.2 (2)
O1—Cd1—N1	87.30 (7)	N5—C5—C4	123.8 (2)
N3—Cd1—N1	72.96 (7)	N4—C6—N5	114.3 (2)
N3i—Cd1—N1	107.04 (7)	N4—C6—C7	123.5 (2)
N1i—Cd1—N1	180.00 (4)	N5—C6—C7	122.2 (2)
C1—N1—C4	116.8 (2)	C11—C7—C8	117.3 (2)
C1—N1—Cd1	129.95 (16)	C11—C7—C6	122.3 (2)
C4—N1—Cd1	113.06 (15)	C8—C7—C6	120.4 (2)
C3—N2—C2	115.8 (2)	C9—C8—C7	119.8 (2)
C5—N3—N4	105.73 (19)	C9—C8—H8	120.1
C5—N3—Cd1	113.59 (15)	C7—C8—H8	120.1
N4—N3—Cd1	140.64 (16)	C10—C9—C8	118.3 (3)
C6—N4—N3	104.86 (19)	C10—C9—H9	120.9
C5—N5—C6	101.1 (2)	C8—C9—H9	120.9
C10—N6—C11	117.8 (2)	N6—C10—C9	123.7 (2)
Cd1—O1—H1A	112 (2)	N6—C10—H10	118.2
Cd1—O1—H1B	115 (2)	C9—C10—H10	118.2
H1A—O1—H1B	108 (2)	N6—C11—C7	123.1 (3)
N1—C1—C2	121.9 (2)	N6—C11—H11	118.5
N1—C1—H1	119.1	C7—C11—H11	118.5
C2—C1—H1	119.1
O1i—Cd1—N1—C1	88.8 (2)	Cd1—N1—C4—C5	7.6 (3)
O1—Cd1—N1—C1	−91.2 (2)	N2—C3—C4—N1	−1.6 (4)
N3—Cd1—N1—C1	179.3 (2)	N2—C3—C4—C5	177.7 (2)
N3i—Cd1—N1—C1	−0.7 (2)	N4—N3—C5—N5	−0.3 (3)
N1i—Cd1—N1—C1	−49.9 (6)	Cd1—N3—C5—N5	177.79 (16)
O1i—Cd1—N1—C4	−97.06 (17)	N4—N3—C5—C4	179.0 (2)
O1—Cd1—N1—C4	82.94 (17)	Cd1—N3—C5—C4	−2.9 (3)
N3—Cd1—N1—C4	−6.62 (16)	C6—N5—C5—N3	0.3 (3)
N3i—Cd1—N1—C4	173.38 (16)	C6—N5—C5—C4	−179.0 (2)
N1i—Cd1—N1—C4	124.2 (4)	N1—C4—C5—N3	−3.4 (3)
O1i—Cd1—N3—C5	97.31 (17)	C3—C4—C5—N3	177.4 (2)
O1—Cd1—N3—C5	−82.69 (17)	N1—C4—C5—N5	175.8 (2)
N3i—Cd1—N3—C5	−54 (63)	C3—C4—C5—N5	−3.5 (4)
N1i—Cd1—N3—C5	−175.14 (16)	N3—N4—C6—N5	0.0 (3)
N1—Cd1—N3—C5	4.86 (16)	N3—N4—C6—C7	178.2 (2)
O1i—Cd1—N3—N4	−85.7 (3)	C5—N5—C6—N4	−0.2 (3)
O1—Cd1—N3—N4	94.3 (3)	C5—N5—C6—C7	−178.4 (2)
N3i—Cd1—N3—N4	123 (62)	N4—C6—C7—C11	8.4 (4)
N1i—Cd1—N3—N4	1.9 (3)	N5—C6—C7—C11	−173.5 (2)
N1—Cd1—N3—N4	−178.1 (3)	N4—C6—C7—C8	−170.8 (2)
C5—N3—N4—C6	0.1 (3)	N5—C6—C7—C8	7.2 (4)
Cd1—N3—N4—C6	−177.05 (19)	C11—C7—C8—C9	−1.5 (4)
C4—N1—C1—C2	−0.1 (4)	C6—C7—C8—C9	177.7 (2)
Cd1—N1—C1—C2	173.81 (19)	C7—C8—C9—C10	−0.4 (4)
C3—N2—C2—C1	2.1 (4)	C11—N6—C10—C9	−0.3 (4)
N1—C1—C2—N2	−1.9 (4)	C8—C9—C10—N6	1.3 (4)
C2—N2—C3—C4	−0.4 (4)	C10—N6—C11—C7	−1.8 (4)
C1—N1—C4—C3	1.8 (3)	C8—C7—C11—N6	2.7 (4)
Cd1—N1—C4—C3	−173.18 (19)	C6—C7—C11—N6	−176.5 (2)
C1—N1—C4—C5	−177.5 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N6ii	0.85 (2)	1.95 (2)	2.751 (3)	157 (3)
O1—H1B···N4iii	0.86 (2)	1.91 (2)	2.763 (3)	173 (3)

Table 1

Selected bond lengths (Å)

Cd1—O1	2.312 (2)
Cd1—N1	2.397 (2)
Cd1—N3	2.323 (2)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯N6i	0.85 (2)	1.95 (2)	2.751 (3)	157 (3)
O1—H1B⋯N4ii	0.86 (2)	1.91 (2)	2.763 (3)	173 (3)

Symmetry codes: (i) ; (ii) .