catena-Poly[4,4'-bipyridinium [[diaqua-disulfatocadmium(II)]-μ-4,4'-bipyridine-κN:N'] dihydrate].

The title compound, {(C(10)H(10)N(2))[Cd(SO(4))(2)(C(10)H(8)N(2))(H(2)O)(2)]·2H(2)O}(n), consists of anionic chains of the Cd complex, diprotonated 4,4'-bipyridinium cations and uncoordinated water mol-ecules. In the anionic chain, the Cd atom lies on a center of inversion in an octa-hedral geometry. The midpoint of the coordinated bipyridine also resides on a center of inversion, as does the non-coordinated bipyridinium counterion. O-H⋯O and N-H⋯O hydrogen bonding inter-actions and π-π stacking inter-actions in the structure are responsible for the supra-molecular assembly.

Related literature

For background to the structures, topologies and potential applications of metal-organic frameworks, see: Batten & Robson (1998 ▶). For the use of 4,4′-bipyridine (bpy) in the construction of supra­molecular architectures, see: Biradha et al. (2006 ▶). For the isostructural complex {(H2bpy)[Mn(SO4)2(bpy)(H2O)2]·2H2O}, see: Fan & Zhu (2005 ▶).

Experimental

Crystal data

(C10H10N2)[Cd(SO4)2(C10H8N2)(H2O)2]·2H2O

M = 690.97

Triclinic,

a = 7.0150 (14) Å

b = 9.4166 (19) Å

c = 10.020 (2) Å

α = 74.69 (3)°

β = 88.95 (3)°

γ = 77.89 (3)°

V = 623.7 (2) Å3

Z = 1

Mo Kα radiation

μ = 1.12 mm−1

T = 295 K

0.25 × 0.23 × 0.17 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.760, T max = 0.830

6106 measured reflections

2797 independent reflections

2572 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.023

wR(F 2) = 0.058

S = 1.06

2797 reflections

198 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.61 e Å−3

Δρmin = −0.35 e Å−3

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

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809051502/om2300sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809051502/om2300Isup2.hkl

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

(C10H10N2)[Cd(SO4)2(C10H8N2)(H2O)2]·2H2O	Z = 1
Mr = 690.97	F(000) = 350
Triclinic, P1	Dx = 1.840 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.0150 (14) Å	Cell parameters from 5820 reflections
b = 9.4166 (19) Å	θ = 3.4–27.5°
c = 10.020 (2) Å	µ = 1.12 mm−1
α = 74.69 (3)°	T = 295 K
β = 88.95 (3)°	Block, light-yellow
γ = 77.89 (3)°	0.25 × 0.23 × 0.17 mm
V = 623.7 (2) Å3

Rigaku R-AXIS RAPID diffractometer	2797 independent reflections
Radiation source: fine-focus sealed tube	2572 reflections with I > 2σ(I)
graphite	Rint = 0.028
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −8→9
Tmin = 0.760, Tmax = 0.830	k = −12→12
6106 measured reflections	l = −12→12

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)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.058	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ2(Fo2) + (0.0368P)2] where P = (Fo2 + 2Fc2)/3
2797 reflections	(Δ/σ)max < 0.001
198 parameters	Δρmax = 0.61 e Å−3
0 restraints	Δρmin = −0.35 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 > 2sigma(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	0.01975 (7)
S1	0.29197 (7)	1.15768 (5)	0.17257 (4)	0.02264 (11)
O1	0.1945 (2)	0.84005 (18)	−0.11454 (17)	0.0314 (3)
H1A	0.136 (6)	0.833 (4)	−0.175 (4)	0.088 (14)*
H1B	0.290 (4)	0.868 (3)	−0.157 (3)	0.043 (8)*
O2	0.2561 (2)	1.08582 (18)	0.06347 (15)	0.0317 (3)
O3	0.3055 (3)	1.31472 (19)	0.10627 (17)	0.0436 (4)
O4	0.1344 (2)	1.15595 (19)	0.27022 (15)	0.0368 (4)
O5	0.4799 (2)	1.0756 (2)	0.24417 (17)	0.0450 (4)
N1	0.0296 (2)	0.79779 (18)	0.20108 (16)	0.0239 (3)
C1	0.0538 (3)	0.6552 (2)	0.19390 (19)	0.0256 (4)
H1	0.0766	0.6356	0.1081	0.031*
C2	0.0466 (3)	0.5356 (2)	0.30742 (19)	0.0243 (4)
H2	0.0672	0.4381	0.2975	0.029*
C3	0.0080 (3)	0.56194 (19)	0.43746 (18)	0.0196 (3)
C4	−0.0128 (3)	0.7102 (2)	0.44466 (19)	0.0252 (4)
H4	−0.0347	0.7334	0.5290	0.030*
C5	−0.0006 (3)	0.8224 (2)	0.3263 (2)	0.0262 (4)
H5	−0.0140	0.9204	0.3338	0.031*
N2	0.4126 (3)	0.3731 (2)	0.85093 (18)	0.0298 (4)
H2A	0.385 (4)	0.344 (3)	0.929 (3)	0.036 (7)*
C6	0.4633 (3)	0.2724 (2)	0.7777 (2)	0.0308 (4)
H6	0.4744	0.1704	0.8203	0.037*
C7	0.4990 (3)	0.3192 (2)	0.6395 (2)	0.0284 (4)
H7	0.5344	0.2489	0.5886	0.034*
C8	0.4823 (3)	0.4724 (2)	0.57526 (19)	0.0237 (4)
C9	0.4306 (3)	0.5733 (2)	0.6567 (2)	0.0331 (5)
H9	0.4192	0.6761	0.6178	0.040*
C10	0.3968 (3)	0.5197 (3)	0.7943 (2)	0.0346 (5)
H10	0.3624	0.5867	0.8486	0.041*
O6	0.2828 (3)	0.9313 (2)	0.5331 (2)	0.0477 (4)
H6A	0.257 (5)	1.003 (4)	0.462 (3)	0.057 (9)*
H6B	0.376 (5)	0.956 (4)	0.572 (4)	0.064 (10)*

	U11	U22	U33	U12	U13	U23
Cd1	0.02501 (11)	0.01778 (10)	0.01586 (10)	−0.00645 (7)	−0.00012 (7)	−0.00191 (7)
S1	0.0271 (2)	0.0267 (3)	0.0168 (2)	−0.01104 (19)	0.00086 (18)	−0.00635 (18)
O1	0.0293 (8)	0.0344 (8)	0.0308 (8)	−0.0052 (6)	0.0055 (7)	−0.0106 (6)
O2	0.0315 (7)	0.0432 (9)	0.0301 (8)	−0.0156 (6)	0.0030 (6)	−0.0206 (7)
O3	0.0716 (11)	0.0319 (9)	0.0338 (8)	−0.0240 (8)	0.0179 (8)	−0.0110 (7)
O4	0.0407 (8)	0.0481 (10)	0.0286 (8)	−0.0195 (7)	0.0121 (7)	−0.0154 (7)
O5	0.0375 (8)	0.0620 (12)	0.0330 (9)	−0.0084 (8)	−0.0092 (7)	−0.0093 (8)
N1	0.0291 (8)	0.0226 (8)	0.0183 (7)	−0.0080 (6)	−0.0015 (7)	−0.0005 (6)
C1	0.0338 (10)	0.0258 (10)	0.0164 (8)	−0.0068 (8)	0.0011 (8)	−0.0037 (7)
C2	0.0332 (10)	0.0187 (9)	0.0208 (9)	−0.0060 (7)	0.0016 (8)	−0.0048 (7)
C3	0.0207 (8)	0.0179 (9)	0.0177 (8)	−0.0035 (7)	−0.0011 (7)	−0.0010 (7)
C4	0.0368 (10)	0.0207 (9)	0.0179 (8)	−0.0064 (8)	0.0009 (8)	−0.0043 (7)
C5	0.0383 (10)	0.0175 (9)	0.0214 (9)	−0.0072 (8)	−0.0010 (8)	−0.0014 (7)
N2	0.0336 (9)	0.0325 (10)	0.0217 (9)	−0.0090 (7)	0.0035 (8)	−0.0031 (7)
C6	0.0348 (10)	0.0243 (10)	0.0290 (10)	−0.0048 (8)	0.0015 (9)	−0.0007 (8)
C7	0.0317 (10)	0.0235 (10)	0.0284 (10)	−0.0033 (8)	0.0025 (8)	−0.0062 (8)
C8	0.0219 (8)	0.0244 (10)	0.0233 (10)	−0.0054 (7)	−0.0015 (7)	−0.0033 (7)
C9	0.0461 (12)	0.0251 (11)	0.0285 (10)	−0.0098 (9)	0.0034 (9)	−0.0059 (8)
C10	0.0466 (12)	0.0317 (11)	0.0279 (10)	−0.0106 (9)	0.0039 (10)	−0.0107 (8)
O6	0.0668 (12)	0.0383 (10)	0.0360 (10)	−0.0107 (9)	−0.0098 (9)	−0.0058 (8)

Cd1—O2	2.2821 (14)	C3—C3ii	1.491 (3)
Cd1—O2i	2.2821 (14)	C4—C5	1.379 (3)
Cd1—O1	2.3324 (17)	C4—H4	0.9300
Cd1—O1i	2.3324 (17)	C5—H5	0.9300
Cd1—N1	2.3562 (18)	N2—C10	1.328 (3)
Cd1—N1i	2.3562 (18)	N2—C6	1.334 (3)
S1—O4	1.4625 (16)	N2—H2A	0.80 (3)
S1—O5	1.4713 (17)	C6—C7	1.373 (3)
S1—O3	1.4747 (17)	C6—H6	0.9300
S1—O2	1.4793 (14)	C7—C8	1.397 (3)
O1—H1A	0.77 (4)	C7—H7	0.9300
O1—H1B	0.84 (3)	C8—C9	1.397 (3)
N1—C1	1.338 (2)	C8—C8iii	1.494 (4)
N1—C5	1.341 (2)	C9—C10	1.373 (3)
C1—C2	1.382 (3)	C9—H9	0.9300
C1—H1	0.9300	C10—H10	0.9300
C2—C3	1.401 (3)	O6—H6A	0.84 (3)
C2—H2	0.9300	O6—H6B	0.87 (3)
C3—C4	1.394 (3)
O2—Cd1—O2i	180.0	C1—C2—C3	119.64 (17)
O2—Cd1—O1	93.80 (6)	C1—C2—H2	120.2
O2i—Cd1—O1	86.20 (6)	C3—C2—H2	120.2
O2—Cd1—O1i	86.20 (6)	C4—C3—C2	116.60 (16)
O2i—Cd1—O1i	93.80 (6)	C4—C3—C3ii	121.4 (2)
O1—Cd1—O1i	180.0	C2—C3—C3ii	122.0 (2)
O2—Cd1—N1	94.14 (6)	C5—C4—C3	119.85 (17)
O2i—Cd1—N1	85.86 (6)	C5—C4—H4	120.1
O1—Cd1—N1	89.48 (6)	C3—C4—H4	120.1
O1i—Cd1—N1	90.52 (6)	N1—C5—C4	123.46 (18)
O2—Cd1—N1i	85.86 (6)	N1—C5—H5	118.3
O2i—Cd1—N1i	94.14 (6)	C4—C5—H5	118.3
O1—Cd1—N1i	90.52 (6)	C10—N2—C6	121.81 (19)
O1i—Cd1—N1i	89.48 (6)	C10—N2—H2A	119.5 (19)
N1—Cd1—N1i	180.00 (7)	C6—N2—H2A	118.6 (19)
O4—S1—O5	110.73 (10)	N2—C6—C7	120.1 (2)
O4—S1—O3	109.56 (11)	N2—C6—H6	119.9
O5—S1—O3	108.83 (11)	C7—C6—H6	119.9
O4—S1—O2	110.99 (9)	C6—C7—C8	120.0 (2)
O5—S1—O2	108.04 (10)	C6—C7—H7	120.0
O3—S1—O2	108.62 (9)	C8—C7—H7	120.0
Cd1—O1—H1A	110 (3)	C7—C8—C9	117.66 (19)
Cd1—O1—H1B	118.7 (19)	C7—C8—C8iii	121.5 (2)
H1A—O1—H1B	100 (3)	C9—C8—C8iii	120.8 (2)
S1—O2—Cd1	134.77 (9)	C10—C9—C8	119.6 (2)
C1—N1—C5	117.01 (16)	C10—C9—H9	120.2
C1—N1—Cd1	121.51 (12)	C8—C9—H9	120.2
C5—N1—Cd1	121.00 (13)	N2—C10—C9	120.7 (2)
N1—C1—C2	123.39 (17)	N2—C10—H10	119.6
N1—C1—H1	118.3	C9—C10—H10	119.6
C2—C1—H1	118.3	H6A—O6—H6B	101 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O4i	0.76 (4)	2.11 (4)	2.797 (2)	150
O1—H1B···O5iv	0.84 (3)	1.93 (3)	2.765 (2)	177
O6—H6A···O4	0.83 (3)	2.14 (3)	2.955 (3)	165
O6—H6B···O5v	0.87 (4)	2.04 (4)	2.788 (6)	144
N2—H2A···O3vi	0.79 (3)	1.82 (3)	2.602 (6)	170

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1—H1A⋯O4i	0.76 (4)	2.11 (4)	2.797 (2)	150
O1—H1B⋯O5ii	0.84 (3)	1.93 (3)	2.765 (2)	177
O6—H6A⋯O4	0.83 (3)	2.14 (3)	2.955 (3)	165
O6—H6B⋯O5iii	0.87 (4)	2.04 (4)	2.788 (6)	144
N2—H2A⋯O3iv	0.79 (3)	1.82 (3)	2.602 (6)	170

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