Tetra-aqua-bis(3,5-di-4-pyridyl-1H-1,2,4-triazolido)cadmium(II) dihydrate.

In the title compound, [Cd(C(12)H(8)N(5))(2)(H(2)O)(4)]·2H(2)O, the Cd(II) atom is located on an inversion center and is coordinated by the two N atoms [Cd-N = 2.278 (2) Å] and four O atoms [Cd-O = 2.304 (2)-2.322 (2) Å] in a distorted octa-hedral geometry. Inter-molecular O-H⋯O and O-H⋯N hydrogen bonds link the complex into a three-dimensional supra-molecular framework.

Related literature

For the properties of hydrogen bonds in biological systems, see: Deisenhofer & Michel (1989 ▶). For extended supra­molecular structures, see: Beatty (2003 ▶); Li et al. (2006 ▶); Russell & Ward (1996 ▶). For comparitive bond distances, see: Wen et al. (2005 ▶); Fu et al. (2007 ▶).

Experimental

Crystal data

[Cd(C12H8N5)2(H2O)4]·2H2O

M = 664.97

Monoclinic,

a = 7.5030 (15) Å

b = 15.748 (3) Å

c = 12.009 (2) Å

β = 106.68 (3)°

V = 1359.2 (5) Å3

Z = 2

Mo Kα radiation

μ = 0.86 mm−1

T = 293 K

0.40 × 0.20 × 0.12 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 1998 ▶) T min = 0.815, T max = 0.911

9599 measured reflections

3101 independent reflections

2663 reflections with I > 2σ(I)

R int = 0.035

Refinement

R[F 2 > 2σ(F 2)] = 0.030

wR(F 2) = 0.070

S = 1.01

3101 reflections

211 parameters

9 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.30 e Å−3

Δρmin = −0.47 e Å−3

Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809024908/bg2273sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809024908/bg2273Isup2.hkl

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

[Cd(C12H8N5)2(H2O)4]·2H2O	F(000) = 676
Mr = 664.97	Dx = 1.625 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2567 reflections
a = 7.5030 (15) Å	θ = 2.6–27.3°
b = 15.748 (3) Å	µ = 0.86 mm−1
c = 12.009 (2) Å	T = 293 K
β = 106.68 (3)°	Block, colorless
V = 1359.2 (5) Å3	0.40 × 0.20 × 0.12 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	3101 independent reflections
Radiation source: fine-focus sealed tube	2663 reflections with I > 2σ(I)
graphite	Rint = 0.035
φ and ω scans	θmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 1998)	h = −9→9
Tmin = 0.815, Tmax = 0.911	k = −20→20
9599 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)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.070	H atoms treated by a mixture of independent and constrained refinement
S = 1.01	w = 1/[σ2(Fo2) + (0.0271P)2 + P] where P = (Fo2 + 2Fc2)/3
3101 reflections	(Δ/σ)max < 0.001
211 parameters	Δρmax = 0.30 e Å−3
9 restraints	Δρmin = −0.47 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	0.5000	0.5000	0.02624 (8)
C1	0.0093 (4)	0.67991 (14)	0.3780 (2)	0.0362 (6)
H1	−0.0392	0.6476	0.3113	0.043*
C2	0.0355 (4)	0.76513 (14)	0.3660 (2)	0.0350 (5)
H2	0.0038	0.7894	0.2923	0.042*
C3	0.1089 (3)	0.81536 (13)	0.46302 (19)	0.0260 (5)
C4	0.1464 (4)	0.77542 (14)	0.5700 (2)	0.0371 (6)
H4	0.1919	0.8065	0.6382	0.045*
C5	0.1161 (4)	0.68949 (15)	0.5749 (2)	0.0380 (6)
H5	0.1430	0.6638	0.6476	0.046*
C6	0.1502 (3)	0.90502 (13)	0.45109 (18)	0.0265 (5)
C7	0.2512 (3)	1.02895 (14)	0.4805 (2)	0.0274 (5)
C8	0.3340 (3)	1.10850 (13)	0.53511 (19)	0.0276 (5)
C9	0.3496 (4)	1.17874 (16)	0.4689 (2)	0.0472 (7)
H9	0.3127	1.1754	0.3882	0.057*
C10	0.4202 (5)	1.25321 (16)	0.5236 (2)	0.0515 (8)
H10	0.4285	1.2995	0.4772	0.062*
C11	0.4620 (4)	1.19586 (16)	0.7006 (2)	0.0423 (6)
H11	0.5012	1.2010	0.7811	0.051*
C12	0.3919 (4)	1.11875 (15)	0.6541 (2)	0.0376 (6)
H12	0.3837	1.0738	0.7027	0.045*
H1A	0.081 (4)	0.4477 (19)	0.303 (2)	0.065 (11)*
H2A	0.251 (5)	0.487 (2)	0.722 (2)	0.076 (12)*
H3A	0.333 (4)	0.5708 (17)	0.2136 (15)	0.057 (10)*
H1B	0.225 (4)	0.5023 (14)	0.349 (3)	0.050 (9)*
H2B	0.371 (3)	0.474 (2)	0.656 (3)	0.071 (11)*
H3B	0.419 (4)	0.6266 (12)	0.301 (2)	0.059 (9)*
N1	0.0504 (3)	0.64121 (11)	0.48107 (16)	0.0309 (4)
N2	0.1075 (3)	0.94209 (12)	0.34725 (16)	0.0338 (5)
N3	0.1745 (3)	1.02282 (12)	0.36636 (17)	0.0351 (5)
N4	0.2401 (3)	0.95673 (11)	0.53920 (16)	0.0269 (4)
N5	0.4772 (3)	1.26344 (13)	0.6379 (2)	0.0413 (5)
O1	0.1563 (3)	0.46448 (12)	0.36541 (15)	0.0358 (4)
O2	0.2657 (3)	0.49379 (12)	0.65460 (16)	0.0416 (4)
O3	0.3821 (3)	0.57563 (10)	0.28626 (15)	0.0349 (4)

	U11	U22	U33	U12	U13	U23
Cd1	0.03522 (14)	0.01796 (11)	0.02429 (13)	−0.00424 (9)	0.00655 (10)	−0.00067 (8)
C1	0.0537 (16)	0.0256 (11)	0.0261 (12)	−0.0094 (11)	0.0063 (11)	−0.0044 (9)
C2	0.0516 (15)	0.0269 (11)	0.0240 (11)	−0.0059 (11)	0.0067 (11)	0.0028 (9)
C3	0.0296 (11)	0.0208 (10)	0.0275 (11)	−0.0013 (8)	0.0079 (9)	0.0014 (8)
C4	0.0577 (16)	0.0233 (11)	0.0255 (12)	−0.0090 (11)	0.0042 (12)	−0.0027 (9)
C5	0.0596 (17)	0.0254 (11)	0.0249 (12)	−0.0073 (11)	0.0057 (12)	0.0031 (9)
C6	0.0331 (12)	0.0206 (10)	0.0241 (11)	−0.0013 (9)	0.0056 (9)	0.0011 (8)
C7	0.0333 (12)	0.0205 (9)	0.0295 (12)	−0.0024 (9)	0.0106 (10)	0.0006 (9)
C8	0.0302 (12)	0.0204 (10)	0.0314 (12)	−0.0019 (9)	0.0075 (10)	−0.0006 (9)
C9	0.078 (2)	0.0311 (13)	0.0308 (13)	−0.0176 (13)	0.0137 (14)	−0.0018 (10)
C10	0.084 (2)	0.0276 (12)	0.0446 (16)	−0.0188 (14)	0.0214 (16)	0.0009 (11)
C11	0.0532 (16)	0.0364 (13)	0.0303 (13)	−0.0066 (12)	0.0010 (12)	−0.0046 (10)
C12	0.0496 (15)	0.0260 (11)	0.0327 (13)	−0.0042 (10)	0.0046 (12)	0.0042 (9)
N1	0.0435 (11)	0.0199 (9)	0.0278 (10)	−0.0049 (8)	0.0077 (9)	0.0005 (7)
N2	0.0487 (13)	0.0241 (9)	0.0258 (10)	−0.0087 (9)	0.0066 (9)	0.0016 (7)
N3	0.0523 (13)	0.0239 (9)	0.0265 (10)	−0.0089 (9)	0.0073 (10)	0.0020 (8)
N4	0.0348 (10)	0.0192 (9)	0.0261 (10)	−0.0021 (7)	0.0078 (8)	0.0005 (7)
N5	0.0488 (13)	0.0280 (10)	0.0458 (13)	−0.0092 (9)	0.0112 (11)	−0.0087 (9)
O1	0.0405 (10)	0.0387 (10)	0.0295 (9)	−0.0055 (8)	0.0120 (8)	−0.0026 (8)
O2	0.0349 (10)	0.0577 (12)	0.0288 (9)	0.0058 (9)	0.0035 (8)	−0.0038 (8)
O3	0.0458 (10)	0.0258 (8)	0.0299 (9)	−0.0037 (7)	0.0060 (8)	−0.0015 (7)

Cd1—N1i	2.278 (2)	C7—N4	1.353 (3)
Cd1—N1	2.278 (2)	C7—C8	1.467 (3)
Cd1—O2	2.304 (2)	C8—C12	1.379 (3)
Cd1—O2i	2.304 (2)	C8—C9	1.386 (3)
Cd1—O1i	2.322 (2)	C9—C10	1.373 (3)
Cd1—O1	2.322 (2)	C9—H9	0.9300
C1—N1	1.334 (3)	C10—N5	1.325 (3)
C1—C2	1.370 (3)	C10—H10	0.9300
C1—H1	0.9300	C11—N5	1.327 (3)
C2—C3	1.385 (3)	C11—C12	1.376 (3)
C2—H2	0.9300	C11—H11	0.9300
C3—C4	1.385 (3)	C12—H12	0.9300
C3—C6	1.461 (3)	N2—N3	1.362 (3)
C4—C5	1.376 (3)	O1—H1A	0.844 (17)
C4—H4	0.9300	O1—H1B	0.845 (17)
C5—N1	1.331 (3)	O2—H2A	0.857 (17)
C5—H5	0.9300	O2—H2B	0.847 (17)
C6—N2	1.330 (3)	O3—H3A	0.848 (16)
C6—N4	1.352 (3)	O3—H3B	0.850 (17)
C7—N3	1.329 (3)
N1i—Cd1—N1	180.0	N3—C7—N4	113.8 (2)
N1i—Cd1—O2	90.47 (7)	N3—C7—C8	121.7 (2)
N1—Cd1—O2	89.53 (7)	N4—C7—C8	124.5 (2)
N1i—Cd1—O2i	89.53 (7)	C12—C8—C9	116.6 (2)
N1—Cd1—O2i	90.47 (7)	C12—C8—C7	122.1 (2)
O2—Cd1—O2i	180.0	C9—C8—C7	121.3 (2)
N1i—Cd1—O1i	91.96 (7)	C10—C9—C8	119.5 (2)
N1—Cd1—O1i	88.04 (7)	C10—C9—H9	120.3
O2—Cd1—O1i	86.71 (7)	C8—C9—H9	120.3
O2i—Cd1—O1i	93.29 (7)	N5—C10—C9	124.3 (2)
N1i—Cd1—O1	88.04 (7)	N5—C10—H10	117.8
N1—Cd1—O1	91.96 (7)	C9—C10—H10	117.8
O2—Cd1—O1	93.29 (7)	N5—C11—C12	124.3 (2)
O2i—Cd1—O1	86.71 (7)	N5—C11—H11	117.9
O1i—Cd1—O1	180.0	C12—C11—H11	117.9
N1—C1—C2	122.9 (2)	C11—C12—C8	119.6 (2)
N1—C1—H1	118.5	C11—C12—H12	120.2
C2—C1—H1	118.5	C8—C12—H12	120.2
C1—C2—C3	120.4 (2)	C5—N1—C1	117.07 (19)
C1—C2—H2	119.8	C5—N1—Cd1	120.33 (15)
C3—C2—H2	119.8	C1—N1—Cd1	122.54 (15)
C2—C3—C4	116.5 (2)	C6—N2—N3	105.89 (18)
C2—C3—C6	120.91 (19)	C7—N3—N2	105.73 (18)
C4—C3—C6	122.5 (2)	C6—N4—C7	100.94 (18)
C5—C4—C3	119.6 (2)	C10—N5—C11	115.8 (2)
C5—C4—H4	120.2	Cd1—O1—H1A	111 (2)
C3—C4—H4	120.2	Cd1—O1—H1B	117 (2)
N1—C5—C4	123.5 (2)	H1A—O1—H1B	108 (2)
N1—C5—H5	118.3	Cd1—O2—H2A	117 (2)
C4—C5—H5	118.3	Cd1—O2—H2B	128 (2)
N2—C6—N4	113.65 (19)	H2A—O2—H2B	108 (2)
N2—C6—C3	121.01 (19)	H3A—O3—H3B	108 (2)
N4—C6—C3	125.27 (19)
N1—C1—C2—C3	0.6 (4)	C2—C1—N1—C5	1.3 (4)
C1—C2—C3—C4	−2.3 (4)	C2—C1—N1—Cd1	178.6 (2)
C1—C2—C3—C6	175.5 (2)	O2—Cd1—N1—C5	−38.2 (2)
C2—C3—C4—C5	2.2 (4)	O2i—Cd1—N1—C5	141.8 (2)
C6—C3—C4—C5	−175.5 (2)	O1i—Cd1—N1—C5	48.5 (2)
C3—C4—C5—N1	−0.4 (4)	O1—Cd1—N1—C5	−131.5 (2)
C2—C3—C6—N2	4.4 (3)	O2—Cd1—N1—C1	144.6 (2)
C4—C3—C6—N2	−178.0 (2)	O2i—Cd1—N1—C1	−35.4 (2)
C2—C3—C6—N4	−172.4 (2)	O1i—Cd1—N1—C1	−128.6 (2)
C4—C3—C6—N4	5.2 (4)	O1—Cd1—N1—C1	51.4 (2)
N3—C7—C8—C12	171.4 (2)	N4—C6—N2—N3	0.9 (3)
N4—C7—C8—C12	−6.7 (4)	C3—C6—N2—N3	−176.3 (2)
N3—C7—C8—C9	−5.4 (4)	N4—C7—N3—N2	0.3 (3)
N4—C7—C8—C9	176.4 (2)	C8—C7—N3—N2	−178.0 (2)
C12—C8—C9—C10	0.0 (4)	C6—N2—N3—C7	−0.6 (3)
C7—C8—C9—C10	177.0 (3)	N2—C6—N4—C7	−0.7 (3)
C8—C9—C10—N5	0.4 (5)	C3—C6—N4—C7	176.3 (2)
N5—C11—C12—C8	0.6 (4)	N3—C7—N4—C6	0.2 (3)
C9—C8—C12—C11	−0.4 (4)	C8—C7—N4—C6	178.5 (2)
C7—C8—C12—C11	−177.5 (2)	C9—C10—N5—C11	−0.3 (5)
C4—C5—N1—C1	−1.4 (4)	C12—C11—N5—C10	−0.2 (4)
C4—C5—N1—Cd1	−178.7 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···N2ii	0.84 (2)	1.95 (3)	2.768 (3)	164 (3)
O1—H1B···O3	0.85 (3)	1.95 (3)	2.786 (3)	169 (3)
O2—H2A···N3iii	0.85 (3)	1.98 (3)	2.829 (3)	171 (3)
O2—H2B···O3iv	0.85 (3)	1.95 (3)	2.758 (3)	161 (3)
O3—H3A···N4v	0.85 (3)	2.06 (2)	2.895 (3)	171 (3)
O3—H3B···N5vi	0.85 (3)	1.95 (2)	2.796 (3)	170 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯N2i	0.84 (2)	1.95 (3)	2.768 (3)	164 (3)
O1—H1B⋯O3	0.85 (3)	1.95 (3)	2.786 (3)	169 (3)
O2—H2A⋯N3ii	0.85 (3)	1.98 (3)	2.829 (3)	171 (3)
O2—H2B⋯O3iii	0.85 (3)	1.95 (3)	2.758 (3)	161 (3)
O3—H3A⋯N4iv	0.85 (3)	2.06 (2)	2.895 (3)	171 (3)
O3—H3B⋯N5v	0.85 (3)	1.95 (2)	2.796 (3)	170 (3)

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