Hexaaqua-cadmium(II) 2,2'-(azino-dimethyl-idyne)dibenzene-sulfonate dihydrate.

In the title compound, [Cd(H(2)O)(6)](C(14)H(10)O(6)N(2)S(2))·2H(2)O, the complete cation and anion are each generated by crystallographic inversion symmetry. In the crystal structure, the components form a three-dimensional network by way of O-H⋯O and O-H⋯N hydrogen bonds.

Related literature

For background to the properties and potential applications of organic–inorganic hybrid materials, see: Hagrman et al. (1998 ▶); Ranford et al. (1998 ▶).

Experimental

Crystal data

[Cd(H2O)6](C14H10O6N2S2)·2H2O

M = 622.89

Triclinic,

a = 7.8329 (11) Å

b = 7.9824 (12) Å

c = 10.1010 (15) Å

α = 92.723 (1)°

β = 102.076 (2)°

γ = 105.924 (2)°

V = 590.19 (15) Å3

Z = 1

Mo Kα radiation

μ = 1.17 mm−1

T = 298 (2) K

0.45 × 0.40 × 0.28 mm

Data collection

Bruker SMART CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2000 ▶) T min = 0.621, T max = 0.735

3081 measured reflections

2041 independent reflections

1929 reflections with I > 2σ(I)

R int = 0.018

Refinement

R[F 2 > 2σ(F 2)] = 0.023

wR(F 2) = 0.061

S = 1.06

2041 reflections

152 parameters

H-atom parameters constrained

Δρmax = 0.33 e Å−3

Δρmin = −0.42 e Å−3

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); 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/S1600536808039032/hb2858sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808039032/hb2858Isup2.hkl

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

[Cd(H2O)6](C14H10O6N2S2)·2H2O	Z = 1
Mr = 622.89	F000 = 316
Triclinic, P1	Dx = 1.753 Mg m−3
Hall symbol: -P 1	Mo Kα radiation λ = 0.71073 Å
a = 7.8329 (11) Å	Cell parameters from 2719 reflections
b = 7.9824 (12) Å	θ = 2.7–28.3º
c = 10.1010 (15) Å	µ = 1.17 mm−1
α = 92.723 (1)º	T = 298 (2) K
β = 102.076 (2)º	Block, colourless
γ = 105.924 (2)º	0.45 × 0.40 × 0.28 mm
V = 590.19 (15) Å3

Bruker SMART CCD diffractometer	2041 independent reflections
Radiation source: fine-focus sealed tube	1929 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.018
T = 298(2) K	θmax = 25.0º
ω scans	θmin = 2.1º
Absorption correction: multi-scan(SADABS; Bruker, 2000)	h = −9→9
Tmin = 0.621, Tmax = 0.735	k = −5→9
3081 measured reflections	l = −11→12

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.023	w = 1/[σ2(Fo2) + (0.0313P)2 + 0.2007P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.061	(Δ/σ)max = 0.001
S = 1.06	Δρmax = 0.33 e Å−3
2041 reflections	Δρmin = −0.42 e Å−3
152 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.067 (3)
Secondary atom site location: difference Fourier map

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	0.02922 (13)
N1	0.5732 (3)	0.5473 (3)	−0.0282 (2)	0.0336 (5)
O1	1.0298 (2)	0.6986 (2)	0.35433 (17)	0.0384 (4)
O2	1.1817 (3)	1.0036 (3)	0.35043 (19)	0.0465 (5)
O3	0.8508 (3)	0.8917 (3)	0.2790 (2)	0.0477 (5)
O4	0.2044 (2)	0.3385 (2)	0.45818 (18)	0.0406 (4)
H4A	0.1847	0.2342	0.4229	0.049*
H4B	0.1378	0.3362	0.5150	0.049*
O5	0.6085 (3)	0.3128 (3)	0.6297 (2)	0.0471 (5)
H5A	0.7201	0.3195	0.6358	0.057*
H5B	0.5490	0.2060	0.6283	0.057*
O6	0.5347 (3)	0.3561 (3)	0.30977 (19)	0.0448 (5)
H6A	0.5293	0.2485	0.3123	0.054*
H6B	0.4908	0.3730	0.2289	0.054*
O7	0.6167 (3)	0.0337 (3)	0.3703 (2)	0.0468 (5)
H7A	0.6908	−0.0043	0.3358	0.056*
H7B	0.6594	0.0466	0.4560	0.056*
S1	1.02370 (7)	0.85670 (8)	0.28844 (6)	0.02847 (16)
C1	0.7223 (3)	0.5998 (3)	0.0615 (2)	0.0303 (5)
H1	0.7234	0.5806	0.1517	0.036*
C2	0.8948 (3)	0.6913 (3)	0.0237 (2)	0.0265 (5)
C3	1.0408 (3)	0.8087 (3)	0.1183 (2)	0.0258 (5)
C4	1.2027 (3)	0.8863 (3)	0.0822 (3)	0.0348 (6)
H4	1.2984	0.9650	0.1451	0.042*
C5	1.2224 (4)	0.8469 (4)	−0.0476 (3)	0.0423 (6)
H5	1.3316	0.8989	−0.0717	0.051*
C6	1.0809 (3)	0.7311 (4)	−0.1414 (3)	0.0386 (6)
H6	1.0948	0.7044	−0.2284	0.046*
C7	0.9177 (3)	0.6542 (3)	−0.1061 (2)	0.0337 (5)
H7	0.8223	0.5768	−0.1701	0.040*

	U11	U22	U33	U12	U13	U23
Cd1	0.03192 (17)	0.02725 (17)	0.02920 (17)	0.01001 (10)	0.00609 (10)	0.00611 (10)
N1	0.0251 (10)	0.0408 (12)	0.0293 (11)	0.0001 (9)	0.0060 (8)	0.0066 (9)
O1	0.0449 (10)	0.0429 (10)	0.0318 (9)	0.0163 (8)	0.0123 (8)	0.0108 (8)
O2	0.0477 (11)	0.0433 (11)	0.0375 (10)	−0.0004 (9)	0.0074 (8)	−0.0093 (9)
O3	0.0429 (10)	0.0629 (13)	0.0486 (12)	0.0291 (10)	0.0168 (9)	0.0054 (10)
O4	0.0398 (10)	0.0394 (10)	0.0389 (10)	0.0022 (8)	0.0151 (8)	0.0000 (8)
O5	0.0416 (10)	0.0394 (11)	0.0614 (13)	0.0147 (9)	0.0069 (9)	0.0211 (9)
O6	0.0639 (12)	0.0415 (11)	0.0329 (10)	0.0200 (10)	0.0132 (9)	0.0038 (8)
O7	0.0447 (11)	0.0518 (12)	0.0501 (12)	0.0243 (9)	0.0123 (9)	−0.0007 (9)
S1	0.0288 (3)	0.0306 (3)	0.0257 (3)	0.0085 (2)	0.0063 (2)	0.0008 (2)
C1	0.0290 (12)	0.0316 (13)	0.0265 (12)	0.0036 (10)	0.0048 (10)	0.0033 (10)
C2	0.0251 (11)	0.0282 (12)	0.0260 (12)	0.0080 (9)	0.0044 (9)	0.0069 (9)
C3	0.0253 (11)	0.0268 (12)	0.0258 (12)	0.0086 (9)	0.0054 (9)	0.0055 (9)
C4	0.0259 (12)	0.0389 (14)	0.0329 (13)	0.0008 (10)	0.0040 (10)	0.0036 (11)
C5	0.0325 (13)	0.0565 (17)	0.0374 (15)	0.0052 (12)	0.0158 (11)	0.0127 (13)
C6	0.0401 (14)	0.0504 (16)	0.0287 (13)	0.0143 (12)	0.0131 (11)	0.0086 (12)
C7	0.0335 (13)	0.0382 (14)	0.0265 (12)	0.0087 (11)	0.0029 (10)	0.0021 (10)

Cd1—O5i	2.2555 (18)	O6—H6B	0.8500
Cd1—O5	2.2555 (18)	O7—H7A	0.8499
Cd1—O4i	2.2589 (17)	O7—H7B	0.8500
Cd1—O4	2.2589 (17)	S1—C3	1.783 (2)
Cd1—O6i	2.2947 (18)	C1—C2	1.485 (3)
Cd1—O6	2.2947 (18)	C1—H1	0.9300
N1—C1	1.270 (3)	C2—C7	1.390 (3)
N1—N1ii	1.431 (4)	C2—C3	1.403 (3)
O1—S1	1.4621 (19)	C3—C4	1.382 (3)
O2—S1	1.4523 (19)	C4—C5	1.384 (4)
O3—S1	1.4414 (18)	C4—H4	0.9300
O4—H4A	0.8500	C5—C6	1.377 (4)
O4—H4B	0.8500	C5—H5	0.9300
O5—H5A	0.8500	C6—C7	1.385 (4)
O5—H5B	0.8500	C6—H6	0.9300
O6—H6A	0.8499	C7—H7	0.9300
O5i—Cd1—O5	180.0	O3—S1—O1	111.68 (12)
O5i—Cd1—O4i	95.45 (7)	O2—S1—O1	111.24 (12)
O5—Cd1—O4i	84.55 (7)	O3—S1—C3	106.73 (11)
O5i—Cd1—O4	84.55 (7)	O2—S1—C3	106.56 (11)
O5—Cd1—O4	95.45 (7)	O1—S1—C3	105.47 (10)
O4i—Cd1—O4	180.0	N1—C1—C2	120.7 (2)
O5i—Cd1—O6i	89.86 (7)	N1—C1—H1	119.7
O5—Cd1—O6i	90.14 (7)	C2—C1—H1	119.7
O4i—Cd1—O6i	90.19 (7)	C7—C2—C3	118.4 (2)
O4—Cd1—O6i	89.81 (7)	C7—C2—C1	119.8 (2)
O5i—Cd1—O6	90.14 (7)	C3—C2—C1	121.7 (2)
O5—Cd1—O6	89.86 (7)	C4—C3—C2	120.5 (2)
O4i—Cd1—O6	89.81 (7)	C4—C3—S1	118.63 (17)
O4—Cd1—O6	90.19 (7)	C2—C3—S1	120.88 (17)
O6i—Cd1—O6	180.0	C3—C4—C5	120.0 (2)
C1—N1—N1ii	111.5 (2)	C3—C4—H4	120.0
Cd1—O4—H4A	113.7	C5—C4—H4	120.0
Cd1—O4—H4B	123.5	C6—C5—C4	120.3 (2)
H4A—O4—H4B	108.3	C6—C5—H5	119.9
Cd1—O5—H5A	116.0	C4—C5—H5	119.9
Cd1—O5—H5B	123.2	C5—C6—C7	120.0 (2)
H5A—O5—H5B	108.7	C5—C6—H6	120.0
Cd1—O6—H6A	116.9	C7—C6—H6	120.0
Cd1—O6—H6B	123.6	C6—C7—C2	120.8 (2)
H6A—O6—H6B	109.5	C6—C7—H7	119.6
H7A—O7—H7B	105.6	C2—C7—H7	119.6
O3—S1—O2	114.51 (12)
N1ii—N1—C1—C2	176.2 (2)	O3—S1—C3—C2	−47.1 (2)
N1—C1—C2—C7	−29.2 (4)	O2—S1—C3—C2	−169.90 (19)
N1—C1—C2—C3	154.3 (2)	O1—S1—C3—C2	71.8 (2)
C7—C2—C3—C4	0.5 (3)	C2—C3—C4—C5	−0.7 (4)
C1—C2—C3—C4	177.1 (2)	S1—C3—C4—C5	177.7 (2)
C7—C2—C3—S1	−177.85 (18)	C3—C4—C5—C6	0.3 (4)
C1—C2—C3—S1	−1.2 (3)	C4—C5—C6—C7	0.3 (4)
O3—S1—C3—C4	134.5 (2)	C5—C6—C7—C2	−0.5 (4)
O2—S1—C3—C4	11.7 (2)	C3—C2—C7—C6	0.1 (4)
O1—S1—C3—C4	−106.6 (2)	C1—C2—C7—C6	−176.6 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4A···O2iii	0.85	1.94	2.783 (3)	171
O4—H4B···O1i	0.85	2.03	2.872 (2)	174
O5—H5A···O1iv	0.85	1.99	2.831 (3)	173
O5—H5B···O7v	0.85	2.00	2.843 (3)	173
O6—H6A···O7	0.85	2.08	2.881 (3)	157
O6—H6B···N1ii	0.85	2.15	2.993 (3)	169
O7—H7A···O3vi	0.85	1.85	2.692 (3)	172
O7—H7B···O2iv	0.85	2.21	3.002 (3)	156

Table 1

Selected bond lengths (Å)

Cd1—O5	2.2555 (18)
Cd1—O4	2.2589 (17)
Cd1—O6	2.2947 (18)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H4A⋯O2i	0.85	1.94	2.783 (3)	171
O4—H4B⋯O1ii	0.85	2.03	2.872 (2)	174
O5—H5A⋯O1iii	0.85	1.99	2.831 (3)	173
O5—H5B⋯O7iv	0.85	2.00	2.843 (3)	173
O6—H6A⋯O7	0.85	2.08	2.881 (3)	157
O6—H6B⋯N1v	0.85	2.15	2.993 (3)	169
O7—H7A⋯O3vi	0.85	1.85	2.692 (3)	172
O7—H7B⋯O2iii	0.85	2.21	3.002 (3)	156

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