catena-Poly[[tetra-aqua-cadmium]-μ-5,5'-(1,4-phenyl-ene)di(tetra-zol-2-ido)-κ(2) N (2):N (2')].

In the title compound, [Cd(C8H4N8)(H2O)4] n , 5,5'-(1,4-phenyl-ene)di(tetra-zol-2-ide) (L) ligands bridge Cd(II) atoms into polymeric chains along [201]. The Cd(II) atom is situated on an inversion centre and is coordinated by two N atoms from two L ligands and by four water O atoms in a distorted octa-hedral geometry. In the L ligand, the benzene ring resides on an inversion centre and the tetra-zole rings are twisted from its plane by 22.3 (1)°. An extensive hydrogen-bonding network formed by classical O-H⋯N and O-H⋯O inter-actions consolidates the crystal packing, linking the poymeric chains into a three-dimensional structure.

Related literature

For background to coordination frameworks, see: Yaghi et al. (2003 ▶); Kitagawa et al. (2004 ▶); Ockwig et al. (2005 ▶). For details of the synthesis of 1,4-bis­(tetra­zole-5-yl)benzene, see: Tao et al. (2004 ▶). For the crystal structures of coordination polymers containing the 1,4-bis­(tetra­zole-5-yl)benzene ligand, see: Dinca et al. (2006 ▶); Ouellette et al. (2009 ▶); Liu et al. (2012 ▶).

Experimental

Crystal data

[Cd(C8H4N8)(H2O)4]

M = 396.66

Monoclinic,

a = 5.3188 (4) Å

b = 11.1525 (14) Å

c = 12.0279 (8) Å

β = 101.256 (7)°

V = 699.75 (11) Å3

Z = 2

Mo Kα radiation

μ = 1.59 mm−1

T = 293 K

0.25 × 0.20 × 0.15 mm

Data collection

Agilent Xcalibur (Eos, Gemini) diffractometer

Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012 ▶) T min = 0.692, T max = 0.796

2351 measured reflections

1237 independent reflections

895 reflections with I > 2σ(I)

R int = 0.033

Refinement

R[F 2 > 2σ(F 2)] = 0.040

wR(F 2) = 0.085

S = 1.05

1237 reflections

99 parameters

H-atom parameters constrained

Δρmax = 0.62 e Å−3

Δρmin = −0.53 e Å−3

Data collection: CrysAlis PRO (Agilent, 2012 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; 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: SHELXTL (Sheldrick, 2008 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813010441/cv5403sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813010441/cv5403Isup2.hkl

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

[Cd(C8H4N8)(H2O)4]	F(000) = 392
Mr = 396.66	2013-04-07 # Formatted by publCIF
Monoclinic, P21/n	Dx = 1.883 Mg m−3
Hall symbol: -P 2yn	Mo Kα radiation, λ = 0.71073 Å
a = 5.3188 (4) Å	Cell parameters from 739 reflections
b = 11.1525 (14) Å	θ = 3.5–29.1°
c = 12.0279 (8) Å	µ = 1.59 mm−1
β = 101.256 (7)°	T = 293 K
V = 699.75 (11) Å3	Prism, yellow
Z = 2	0.25 × 0.20 × 0.15 mm

Agilent Xcalibur (Eos, Gemini) diffractometer	1237 independent reflections
Radiation source: fine-focus sealed tube	895 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
Detector resolution: 16.0710 pixels mm-1	θmax = 25.0°, θmin = 3.5°
ω scans	h = −5→6
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012)	k = −5→13
Tmin = 0.692, Tmax = 0.796	l = −13→14
2351 measured reflections

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)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085	H-atom parameters constrained
S = 1.05	w = 1/[σ2(Fo2) + (0.0301P)2] where P = (Fo2 + 2Fc2)/3
1237 reflections	(Δ/σ)max < 0.001
99 parameters	Δρmax = 0.62 e Å−3
0 restraints	Δρmin = −0.53 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	0.5000	0.5000	0.5000	0.0273 (2)
O1	0.7271 (6)	0.6312 (4)	0.4040 (3)	0.0365 (10)
H1A	0.6261	0.6859	0.3696	0.055*
H1B	0.7918	0.5921	0.3544	0.055*
N1	0.0067 (7)	0.5049 (4)	0.2701 (3)	0.0266 (10)
N4	0.0598 (8)	0.3375 (4)	0.1802 (4)	0.0369 (12)
C2	−0.2949 (9)	0.4694 (5)	0.0882 (4)	0.0279 (13)
C4	−0.3166 (9)	0.4199 (5)	−0.0197 (4)	0.0333 (13)
H4	−0.1933	0.3658	−0.0335	0.040*
N2	0.2066 (7)	0.4426 (4)	0.3287 (4)	0.0327 (11)
C1	−0.0782 (9)	0.4371 (5)	0.1798 (4)	0.0286 (12)
N3	0.2401 (8)	0.3426 (4)	0.2768 (4)	0.0403 (12)
O2	0.2732 (8)	0.6693 (4)	0.5307 (4)	0.0659 (14)
H2A	0.3484	0.7038	0.5914	0.099*
H2B	0.1225	0.6488	0.5376	0.099*
C3	−0.4828 (10)	0.5505 (5)	0.1061 (4)	0.0342 (13)
H3	−0.4724	0.5849	0.1773	0.041*

	U11	U22	U33	U12	U13	U23
Cd1	0.0262 (3)	0.0279 (3)	0.0244 (3)	0.0008 (3)	−0.0036 (2)	−0.0009 (3)
O1	0.034 (2)	0.041 (3)	0.034 (2)	0.0078 (17)	0.0051 (18)	0.0042 (19)
N1	0.021 (2)	0.036 (3)	0.019 (2)	0.005 (2)	−0.0059 (17)	0.001 (2)
N4	0.039 (3)	0.033 (3)	0.031 (3)	0.008 (2)	−0.013 (2)	−0.005 (2)
C2	0.023 (3)	0.034 (4)	0.024 (3)	−0.003 (2)	−0.002 (2)	0.001 (2)
C4	0.030 (3)	0.036 (4)	0.030 (3)	0.008 (3)	−0.004 (2)	−0.002 (3)
N2	0.031 (2)	0.039 (3)	0.025 (2)	0.001 (2)	−0.004 (2)	0.001 (2)
C1	0.027 (3)	0.035 (3)	0.020 (3)	0.000 (3)	−0.002 (2)	0.002 (3)
N3	0.042 (3)	0.036 (3)	0.034 (3)	0.005 (2)	−0.014 (2)	−0.003 (2)
O2	0.047 (2)	0.062 (3)	0.084 (4)	0.001 (2)	0.001 (2)	−0.019 (3)
C3	0.039 (3)	0.041 (4)	0.018 (3)	0.006 (3)	−0.006 (2)	−0.006 (3)

Cd1—O2i	2.309 (4)	N4—N3	1.355 (5)
Cd1—O2	2.309 (4)	C2—C4	1.394 (7)
Cd1—O1	2.340 (3)	C2—C3	1.396 (7)
Cd1—O1i	2.340 (3)	C2—C1	1.475 (7)
Cd1—N2	2.416 (4)	C4—C3ii	1.377 (7)
Cd1—N2i	2.416 (4)	C4—H4	0.9300
O1—H1A	0.8631	N2—N3	1.307 (6)
O1—H1B	0.8625	O2—H2A	0.8527
N1—C1	1.328 (6)	O2—H2B	0.8526
N1—N2	1.348 (6)	C3—C4ii	1.377 (7)
N4—C1	1.331 (6)	C3—H3	0.9300
O2i—Cd1—O2	179.999 (1)	C4—C2—C3	117.9 (5)
O2i—Cd1—O1	95.51 (15)	C4—C2—C1	120.6 (4)
O2—Cd1—O1	84.49 (15)	C3—C2—C1	121.4 (5)
O2i—Cd1—O1i	84.49 (15)	C3ii—C4—C2	121.3 (5)
O2—Cd1—O1i	95.51 (15)	C3ii—C4—H4	119.4
O1—Cd1—O1i	180.0	C2—C4—H4	119.4
O2i—Cd1—N2	85.26 (16)	N3—N2—N1	110.9 (4)
O2—Cd1—N2	94.74 (16)	N3—N2—Cd1	120.5 (3)
O1—Cd1—N2	93.12 (13)	N1—N2—Cd1	128.4 (3)
O1i—Cd1—N2	86.88 (13)	N1—C1—N4	111.9 (4)
O2i—Cd1—N2i	94.74 (16)	N1—C1—C2	124.3 (5)
O2—Cd1—N2i	85.26 (16)	N4—C1—C2	123.8 (5)
O1—Cd1—N2i	86.88 (13)	N2—N3—N4	107.8 (4)
O1i—Cd1—N2i	93.12 (13)	Cd1—O2—H2A	109.5
N2—Cd1—N2i	180.0 (3)	Cd1—O2—H2B	109.1
Cd1—O1—H1A	110.2	H2A—O2—H2B	109.3
Cd1—O1—H1B	109.8	C4ii—C3—C2	120.8 (5)
H1A—O1—H1B	108.7	C4ii—C3—H3	119.6
C1—N1—N2	104.0 (4)	C2—C3—H3	119.6
C1—N4—N3	105.4 (4)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1B···N1iii	0.86	1.93	2.779 (5)	167
O1—H1A···N4iv	0.86	1.99	2.836 (6)	166
O2—H2A···N3i	0.85	2.49	3.121 (6)	131
O2—H2B···O1v	0.85	2.39	3.035 (6)	133

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1B⋯N1i	0.86	1.93	2.779 (5)	167
O1—H1A⋯N4ii	0.86	1.99	2.836 (6)	166
O2—H2A⋯N3iii	0.85	2.49	3.121 (6)	131
O2—H2B⋯O1iv	0.85	2.39	3.035 (6)	133

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