Tetra­aqua­bis(N-phenyl­sulfonyl-l-leucinato)cadmium(II) dihydrate

Guan, P.-G.

doi:10.1107/S1600536809000683

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 2| February 2009| Page m172

doi:10.1107/S1600536809000683

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Tetraaquabis(N-phenylsulfonyl-L-leucinato)cadmium(II) dihydrate

Pei-Guo Guan ^a ^*

^aDepartment of Sport, Weifang University, Weifang 261061, People's Republic of China
^*Correspondence e-mail: taixishi@lzu.edu.cn

(Received 29 December 2008; accepted 7 January 2009; online 10 January 2009)

In the title compound, [Cd(C₁₂H₁₆NO₄S)₂(H₂O)]·2H₂O, the Cd atom is located on a twofold rotation axis and a distorted CdO₈ dodecahedral arrangement arises from the coordination of the two chelating ligands and four water molecules. A network of N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds help to establish the crystal packing. Both coordinated and uncoordinated water molecules are disordered with an approximate half-occupation for each of the water molecules.

Related literature

For background to the design and synthesis of metal complexes, see: Zhang et al. (2007 ).

Experimental

Crystal data

[Cd(C₁₂H₁₆NO₄S)₂(H₂O)]·2H₂O
M_r = 725.10
Orthorhombic, P 2₁ 2₁ 2
a = 17.733 (2) Å
b = 17.2930 (19) Å
c = 5.6051 (11) Å
V = 1718.9 (4) Å³
Z = 2
Mo Kα radiation
μ = 0.81 mm⁻¹
T = 298 (2) K
0.50 × 0.40 × 0.36 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.687, T_max = 0.759
9050 measured reflections
3033 independent reflections
1954 reflections with I > 2σ(I)
R_int = 0.051

Refinement

R[F² > 2σ(F²)] = 0.068
wR(F²) = 0.214
S = 1.03
3033 reflections
207 parameters
H-atom parameters constrained
Δρ_max = 0.70 e Å⁻³
Δρ_min = −0.56 e Å⁻³
Absolute structure: Flack (1983 ), 1247 Friedel pairs
Flack parameter: 0.00 (8)

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯O1	0.90	2.29	2.776 (11)	113
N1—H1⋯O2ⁱ	0.90	2.35	3.121 (12)	143
O5—H5E⋯O1ⁱⁱ	0.85	1.85	2.639 (19)	154
O5—H5F⋯O1ⁱⁱⁱ	0.85	1.79	2.605 (18)	161
O7—H7C⋯O3^iv	0.85	2.20	2.99 (2)	155
O7—H7D⋯O4^v	0.85	2.22	3.00 (2)	152
C2—H2⋯O3	0.98	2.46	2.903 (13)	107
C2—H2⋯O4ⁱⁱ	0.98	2.58	3.457 (13)	149
C12—H12⋯O3	0.93	2.52	2.871 (14)	102
Symmetry codes: (i) x, y, z+1; (ii) x, y, z-1; (iii) -x+1, -y+1, z-1; (iv) $[x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+1]$ ; (v) $[x+{\script{1\over 2}}, -y+{\script{3\over 2}}, -z+2]$ .

Data collection: SMART (Bruker, 1997 ); cell refinement: SAINT (Bruker, 1997); 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.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809000683/at2702sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809000683/at2702Isup2.hkl

checkCIF report

Comment top

During the last decade, the design and synthesis of metal complexes have attracted considerable attention due to their potential uses as biological activities (Zhang et al., 2007). The synthesis and structure of the title compound (I) is reported.

In the title compound, the Cd atom is located on an inversion center. Two O-bidentate ligands and four water molecules are attached to the cadmium atom, resulting in a distorted CdO₈ triangluar dodecahedral arrangement (Fig. 1). The identical S1═O3 [1.407 (7) Å], S1═O4 [1.430 (8) Å] and C1═O2 [1.235 (13) Å] bonds lengths imply double-bond character. The dihedral angle between the two benzene ring mean planes (C7—C12 and C7A—C12A) is 58.2 °.

Two molecules of water complete the structure of (I) and a network of hydrogen bonds helps to establish the crystal packing (Table 1).

Related literature top

For background to the design and synthesis of metal complexes, see: Zhang et al. (2007).

Experimental top

1 mmol of cadmium chloride was added to a solution of 2-phenylsulfonyl chloride-L-leucine (2 mmol) in 10 ml of CH₃OH/H₂O (v/v 1:1). The mixture was continuously stirred for 4 h at refluxing temperature, evaporating some methanol, then, upon cooling, the solid product was collected by filtration and dried in vacuo (yield 69%). Clear blocks of (I) were obtained by evaporation from a methanol solution after a week.

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); 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 (Sheldrick, 2008).

Figures top

Fig. 1. The complex molecule, with 30% probabiility ellipsoids.

Tetraaquabis(N-phenylsulfonyl-L-leucinato)cadmium(II) dihydrate top

Crystal data top

[Cd(C₁₂H₁₆NO₄S)₂(H₂O)]·2H₂O	F(000) = 748
M_r = 725.10	D_x = 1.401 Mg m⁻³
Orthorhombic, P2₁2₁2	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2 2ab	Cell parameters from 2267 reflections
a = 17.733 (2) Å	θ = 2.3–19.6°
b = 17.2930 (19) Å	µ = 0.81 mm⁻¹
c = 5.6051 (11) Å	T = 298 K
V = 1718.9 (4) Å³	Block, colourless
Z = 2	0.50 × 0.40 × 0.36 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	3033 independent reflections
Radiation source: fine-focus sealed tube	1954 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.051
ϕ and ω scans	θ_max = 25.0°, θ_min = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −21→19
T_min = 0.687, T_max = 0.759	k = −18→20
9050 measured reflections	l = −6→6

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.068	H-atom parameters constrained
wR(F²) = 0.214	w = 1/[σ²(F_o²) + (0.1333P)² + 0.5509P] where P = (F_o² + 2F_c²)/3
S = 1.03	(Δ/σ)_max = 0.001
3033 reflections	Δρ_max = 0.70 e Å⁻³
207 parameters	Δρ_min = −0.56 e Å⁻³
0 restraints	Absolute structure: Flack (1983), 1247 Freidel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.00 (8)

Crystal data top

[Cd(C₁₂H₁₆NO₄S)₂(H₂O)]·2H₂O	V = 1718.9 (4) Å³
M_r = 725.10	Z = 2
Orthorhombic, P2₁2₁2	Mo Kα radiation
a = 17.733 (2) Å	µ = 0.81 mm⁻¹
b = 17.2930 (19) Å	T = 298 K
c = 5.6051 (11) Å	0.50 × 0.40 × 0.36 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	3033 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	1954 reflections with I > 2σ(I)
T_min = 0.687, T_max = 0.759	R_int = 0.051
9050 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.068	H-atom parameters constrained
wR(F²) = 0.214	Δρ_max = 0.70 e Å⁻³
S = 1.03	Δρ_min = −0.56 e Å⁻³
3033 reflections	Absolute structure: Flack (1983), 1247 Freidel pairs
207 parameters	Absolute structure parameter: 0.00 (8)
0 restraints

Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Cd1	0.5000	0.5000	0.05213 (18)	0.0754 (4)
N1	0.3790 (4)	0.7120 (5)	0.5321 (16)	0.067 (2)
H1	0.3992	0.6707	0.6057	0.081*
O1	0.4512 (4)	0.5829 (4)	0.3465 (14)	0.079 (2)
O2	0.4394 (4)	0.6239 (4)	−0.0210 (14)	0.077 (2)
O3	0.2573 (4)	0.7608 (4)	0.4174 (14)	0.080 (2)
O4	0.2793 (4)	0.7154 (5)	0.8283 (13)	0.085 (2)
O5	0.5451 (10)	0.5261 (9)	−0.333 (3)	0.099 (5)	0.50
H5E	0.5163	0.5567	−0.4087	0.119*	0.50
H5F	0.5517	0.4850	−0.4128	0.119*	0.50
O6	0.379 (2)	0.446 (3)	0.075 (15)	0.110 (12)	0.57 (13)
H6E	0.3791	0.3977	0.0942	0.132*	0.57 (13)
H6F	0.3768	0.4554	−0.0740	0.132*	0.57 (13)
O6'	0.396 (3)	0.428 (3)	0.191 (19)	0.110 (16)	0.43 (13)
H6'C	0.3941	0.3821	0.1354	0.132*	0.43 (13)
H6'B	0.4170	0.4296	0.3270	0.132*	0.43 (13)
O7	0.6587 (11)	0.6808 (11)	0.976 (4)	0.128 (7)	0.50
H7C	0.6778	0.6880	0.8389	0.153*	0.50
H7D	0.6855	0.7054	1.0766	0.153*	0.50
S1	0.29018 (13)	0.70772 (14)	0.5767 (5)	0.0649 (6)
C1	0.4350 (6)	0.6338 (6)	0.197 (2)	0.068 (3)
C2	0.4090 (6)	0.7135 (6)	0.2887 (19)	0.069 (3)
H2	0.3714	0.7354	0.1798	0.083*
C3	0.4805 (6)	0.7630 (7)	0.285 (2)	0.085 (3)
H3A	0.5139	0.7441	0.4090	0.102*
H3B	0.5056	0.7546	0.1336	0.102*
C4	0.4717 (8)	0.8475 (8)	0.319 (3)	0.101 (4)
H4	0.4474	0.8621	0.4690	0.122*
C5	0.4321 (9)	0.8787 (9)	0.095 (4)	0.129 (6)
H5A	0.4440	0.8463	−0.0392	0.194*
H5B	0.4491	0.9305	0.0636	0.194*
H5C	0.3786	0.8789	0.1199	0.194*
C6	0.5520 (11)	0.8810 (9)	0.286 (4)	0.151 (8)
H6A	0.5840	0.8629	0.4117	0.227*
H6B	0.5497	0.9365	0.2897	0.227*
H6C	0.5719	0.8646	0.1346	0.227*
C7	0.2568 (6)	0.6164 (6)	0.498 (2)	0.074 (3)
C8	0.2721 (7)	0.5536 (7)	0.651 (2)	0.083 (3)
H8	0.2995	0.5616	0.7905	0.099*
C9	0.2469 (7)	0.4809 (7)	0.596 (3)	0.093 (4)
H9	0.2571	0.4398	0.6977	0.111*
C10	0.2057 (8)	0.4681 (8)	0.384 (3)	0.094 (4)
H10	0.1882	0.4189	0.3462	0.113*
C11	0.1923 (7)	0.5283 (7)	0.239 (3)	0.093 (4)
H11	0.1650	0.5202	0.1000	0.112*
C12	0.2186 (7)	0.6048 (7)	0.292 (2)	0.083 (3)
H12	0.2096	0.6454	0.1871	0.099*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0923 (8)	0.0840 (7)	0.0497 (6)	0.0321 (6)	0.000	0.000
N1	0.075 (5)	0.069 (4)	0.058 (5)	0.015 (4)	−0.007 (4)	−0.005 (4)
O1	0.095 (5)	0.077 (4)	0.064 (5)	0.024 (4)	−0.006 (4)	0.004 (4)
O2	0.090 (5)	0.079 (4)	0.062 (5)	0.026 (4)	0.002 (4)	0.000 (4)
O3	0.084 (4)	0.080 (5)	0.076 (5)	0.030 (4)	−0.004 (4)	0.003 (4)
O4	0.099 (5)	0.102 (5)	0.056 (4)	0.030 (5)	0.010 (4)	−0.010 (4)
O5	0.149 (14)	0.083 (11)	0.066 (10)	0.054 (9)	0.002 (9)	0.006 (8)
O6	0.115 (16)	0.120 (16)	0.09 (3)	0.017 (12)	−0.012 (19)	0.005 (18)
O6'	0.11 (2)	0.12 (2)	0.09 (3)	0.017 (17)	−0.01 (2)	0.00 (3)
O7	0.133 (15)	0.133 (14)	0.117 (17)	−0.040 (12)	0.014 (13)	−0.052 (14)
S1	0.0736 (14)	0.0714 (14)	0.0498 (13)	0.0225 (12)	−0.0001 (13)	−0.0047 (13)
C1	0.074 (6)	0.071 (6)	0.058 (7)	0.015 (5)	−0.006 (5)	0.008 (6)
C2	0.077 (7)	0.071 (6)	0.060 (6)	0.009 (5)	−0.004 (5)	0.003 (5)
C3	0.087 (8)	0.088 (8)	0.080 (8)	0.003 (6)	−0.008 (6)	0.006 (6)
C4	0.102 (9)	0.103 (10)	0.099 (10)	−0.002 (7)	−0.018 (8)	0.005 (9)
C5	0.142 (13)	0.119 (11)	0.126 (15)	−0.002 (9)	−0.027 (13)	0.022 (12)
C6	0.147 (15)	0.137 (14)	0.17 (2)	−0.037 (12)	−0.029 (15)	0.013 (15)
C7	0.083 (6)	0.080 (6)	0.060 (8)	0.008 (5)	−0.001 (5)	0.003 (5)
C8	0.095 (8)	0.085 (8)	0.069 (8)	0.004 (6)	−0.008 (6)	0.002 (6)
C9	0.104 (8)	0.089 (9)	0.085 (9)	0.002 (6)	−0.004 (7)	0.011 (7)
C10	0.106 (9)	0.091 (8)	0.086 (10)	−0.008 (7)	0.003 (8)	0.003 (8)
C11	0.105 (9)	0.099 (10)	0.075 (9)	−0.006 (7)	−0.008 (7)	0.000 (7)
C12	0.096 (8)	0.086 (8)	0.067 (8)	−0.002 (6)	−0.003 (7)	0.003 (6)

Geometric parameters (Å, º) top

Cd1—O5ⁱ	2.343 (16)	S1—C7	1.742 (12)
Cd1—O5	2.343 (16)	C1—C2	1.543 (15)
Cd1—O6	2.35 (3)	C2—C3	1.531 (15)
Cd1—O6ⁱ	2.35 (3)	C2—H2	0.9800
Cd1—O1ⁱ	2.351 (7)	C3—C4	1.481 (17)
Cd1—O1	2.351 (7)	C3—H3A	0.9700
Cd1—O6'ⁱ	2.36 (4)	C3—H3B	0.9700
Cd1—O6'	2.36 (4)	C4—C5	1.54 (2)
Cd1—O2ⁱ	2.433 (7)	C4—C6	1.55 (2)
Cd1—O2	2.433 (7)	C4—H4	0.9800
Cd1—C1ⁱ	2.709 (11)	C5—H5A	0.9600
N1—C2	1.464 (14)	C5—H5B	0.9600
N1—S1	1.597 (8)	C5—H5C	0.9600
N1—H1	0.8999	C6—H6A	0.9600
O1—C1	1.249 (12)	C6—H6B	0.9600
O2—C1	1.235 (13)	C6—H6C	0.9600
O3—S1	1.407 (7)	C7—C12	1.356 (16)
O4—S1	1.430 (8)	C7—C8	1.409 (16)
O5—H5E	0.8500	C8—C9	1.371 (17)
O5—H5F	0.8500	C8—H8	0.9300
O6—H6E	0.8500	C9—C10	1.408 (19)
O6—H6F	0.8501	C9—H9	0.9300
O6—H6'C	1.1951	C10—C11	1.343 (16)
O6'—H6E	0.8094	C10—H10	0.9300
O6'—H6'C	0.8500	C11—C12	1.432 (17)
O6'—H6'B	0.8501	C11—H11	0.9300
O7—H7C	0.8500	C12—H12	0.9300
O7—H7D	0.8499

O5ⁱ—Cd1—O5	46.1 (9)	H6E—O6—H6'C	15.9
O5ⁱ—Cd1—O6	70 (2)	H6F—O6—H6'C	117.1
O5—Cd1—O6	116 (2)	Cd1—O6'—H6E	114.2
O5ⁱ—Cd1—O6ⁱ	116 (2)	Cd1—O6'—H6'C	113.8
O5—Cd1—O6ⁱ	70 (2)	H6E—O6'—H6'C	30.9
O6—Cd1—O6ⁱ	174 (4)	Cd1—O6'—H6'B	86.3
O5ⁱ—Cd1—O1ⁱ	130.8 (4)	H6E—O6'—H6'B	141.9
O5—Cd1—O1ⁱ	129.6 (4)	H6'C—O6'—H6'B	112.3
O6—Cd1—O1ⁱ	93 (2)	H7C—O7—H7D	107.7
O6ⁱ—Cd1—O1ⁱ	82.2 (9)	O3—S1—O4	120.6 (5)
O5ⁱ—Cd1—O1	129.6 (4)	O3—S1—N1	106.2 (5)
O5—Cd1—O1	130.8 (4)	O4—S1—N1	106.4 (5)
O6—Cd1—O1	82.2 (9)	O3—S1—C7	106.9 (5)
O6ⁱ—Cd1—O1	93 (2)	O4—S1—C7	106.7 (5)
O1ⁱ—Cd1—O1	90.8 (4)	N1—S1—C7	109.7 (5)
O5ⁱ—Cd1—O6'ⁱ	132 (3)	O2—C1—O1	123.5 (10)
O5—Cd1—O6'ⁱ	86 (3)	O2—C1—C2	118.2 (10)
O6—Cd1—O6'ⁱ	155 (4)	O1—C1—C2	118.3 (9)
O6ⁱ—Cd1—O6'ⁱ	19.3 (9)	N1—C2—C3	108.8 (9)
O1ⁱ—Cd1—O6'ⁱ	78.7 (11)	N1—C2—C1	113.8 (9)
O1—Cd1—O6'ⁱ	75 (3)	C3—C2—C1	104.4 (9)
O5ⁱ—Cd1—O6'	86 (3)	N1—C2—H2	109.9
O5—Cd1—O6'	132 (3)	C3—C2—H2	109.9
O6—Cd1—O6'	19.3 (9)	C1—C2—H2	109.9
O6ⁱ—Cd1—O6'	155 (4)	C4—C3—C2	117.6 (10)
O1ⁱ—Cd1—O6'	75 (3)	C4—C3—H3A	107.9
O1—Cd1—O6'	78.7 (11)	C2—C3—H3A	107.9
O6'ⁱ—Cd1—O6'	142 (5)	C4—C3—H3B	107.9
O5ⁱ—Cd1—O2ⁱ	80.0 (4)	C2—C3—H3B	107.9
O5—Cd1—O2ⁱ	82.2 (4)	H3A—C3—H3B	107.2
O6—Cd1—O2ⁱ	93.9 (10)	C3—C4—C5	107.0 (13)
O6ⁱ—Cd1—O2ⁱ	87.2 (16)	C3—C4—C6	104.9 (12)
O1ⁱ—Cd1—O2ⁱ	54.4 (3)	C5—C4—C6	101.0 (15)
O1—Cd1—O2ⁱ	144.9 (3)	C3—C4—H4	114.2
O6'ⁱ—Cd1—O2ⁱ	100 (2)	C5—C4—H4	114.2
O6'—Cd1—O2ⁱ	86.3 (13)	C6—C4—H4	114.2
O5ⁱ—Cd1—O2	82.2 (4)	C4—C5—H5A	109.5
O5—Cd1—O2	80.0 (4)	C4—C5—H5B	109.5
O6—Cd1—O2	87.2 (16)	H5A—C5—H5B	109.5
O6ⁱ—Cd1—O2	93.9 (10)	C4—C5—H5C	109.5
O1ⁱ—Cd1—O2	144.9 (3)	H5A—C5—H5C	109.5
O1—Cd1—O2	54.4 (3)	H5B—C5—H5C	109.5
O6'ⁱ—Cd1—O2	86.3 (13)	C4—C6—H6A	109.5
O6'—Cd1—O2	100 (2)	C4—C6—H6B	109.5
O2ⁱ—Cd1—O2	160.6 (4)	H6A—C6—H6B	109.5
O5ⁱ—Cd1—C1ⁱ	104.8 (4)	C4—C6—H6C	109.5
O5—Cd1—C1ⁱ	107.1 (4)	H6A—C6—H6C	109.5
O6—Cd1—C1ⁱ	92.2 (18)	H6B—C6—H6C	109.5
O6ⁱ—Cd1—C1ⁱ	86.0 (9)	C12—C7—C8	120.0 (11)
O1ⁱ—Cd1—C1ⁱ	27.4 (3)	C12—C7—S1	121.3 (9)
O1—Cd1—C1ⁱ	117.9 (3)	C8—C7—S1	118.7 (9)
O6'ⁱ—Cd1—C1ⁱ	91.2 (11)	C9—C8—C7	120.4 (12)
O6'—Cd1—C1ⁱ	77 (2)	C9—C8—H8	119.8
O2ⁱ—Cd1—C1ⁱ	27.1 (3)	C7—C8—H8	119.8
O2—Cd1—C1ⁱ	172.3 (3)	C8—C9—C10	120.3 (12)
C2—N1—S1	120.3 (7)	C8—C9—H9	119.8
C2—N1—H1	107.3	C10—C9—H9	119.8
S1—N1—H1	106.5	C11—C10—C9	118.5 (12)
C1—O1—Cd1	92.5 (6)	C11—C10—H10	120.7
C1—O2—Cd1	89.0 (6)	C9—C10—H10	120.7
Cd1—O5—H5E	112.2	C10—C11—C12	122.3 (12)
Cd1—O5—H5F	111.9	C10—C11—H11	118.8
H5E—O5—H5F	109.8	C12—C11—H11	118.8
Cd1—O6—H6F	84.7	C7—C12—C11	118.4 (12)
H6E—O6—H6F	107.7	C7—C12—H12	120.8
Cd1—O6—H6'C	99.8	C11—C12—H12	120.8

O5ⁱ—Cd1—O1—C1	−40.1 (10)	Cd1—O1—C1—C2	−171.1 (9)
O5—Cd1—O1—C1	21.6 (9)	S1—N1—C2—C3	146.7 (7)
O6—Cd1—O1—C1	−96 (2)	S1—N1—C2—C1	−97.4 (9)
O6ⁱ—Cd1—O1—C1	88.2 (11)	O2—C1—C2—N1	158.6 (10)
O1ⁱ—Cd1—O1—C1	170.4 (8)	O1—C1—C2—N1	−22.2 (14)
O6'ⁱ—Cd1—O1—C1	92.4 (13)	O2—C1—C2—C3	−82.9 (13)
O6'—Cd1—O1—C1	−116 (3)	O1—C1—C2—C3	96.3 (12)
O2ⁱ—Cd1—O1—C1	178.1 (7)	N1—C2—C3—C4	−69.9 (14)
O2—Cd1—O1—C1	−4.2 (7)	C1—C2—C3—C4	168.2 (12)
C1ⁱ—Cd1—O1—C1	175.4 (4)	C2—C3—C4—C5	−68.8 (16)
O5ⁱ—Cd1—O2—C1	157.0 (9)	C2—C3—C4—C6	−175.5 (13)
O5—Cd1—O2—C1	−156.3 (9)	O3—S1—C7—C12	11.0 (11)
O6—Cd1—O2—C1	87 (2)	O4—S1—C7—C12	141.3 (10)
O6ⁱ—Cd1—O2—C1	−87 (2)	N1—S1—C7—C12	−103.7 (10)
O1ⁱ—Cd1—O2—C1	−5.3 (10)	O3—S1—C7—C8	−170.8 (9)
O1—Cd1—O2—C1	4.2 (7)	O4—S1—C7—C8	−40.5 (10)
O6'ⁱ—Cd1—O2—C1	−69 (3)	N1—S1—C7—C8	74.5 (10)
O6'—Cd1—O2—C1	72 (3)	C12—C7—C8—C9	−1.7 (19)
O2ⁱ—Cd1—O2—C1	−179.7 (7)	S1—C7—C8—C9	−179.9 (10)
C1ⁱ—Cd1—O2—C1	1 (3)	C7—C8—C9—C10	0 (2)
C2—N1—S1—O3	−44.3 (9)	C8—C9—C10—C11	0.4 (19)
C2—N1—S1—O4	−174.0 (8)	C9—C10—C11—C12	0 (2)
C2—N1—S1—C7	70.9 (9)	C8—C7—C12—C11	2.2 (18)
Cd1—O2—C1—O1	−7.7 (12)	S1—C7—C12—C11	−179.6 (9)
Cd1—O2—C1—C2	171.4 (9)	C10—C11—C12—C7	−1.5 (19)
Cd1—O1—C1—O2	8.0 (13)

Symmetry code: (i) −x+1, −y+1, z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1	0.90	2.29	2.776 (11)	113
N1—H1···O2ⁱⁱ	0.90	2.35	3.121 (12)	143
O5—H5E···O1ⁱⁱⁱ	0.85	1.85	2.639 (19)	154
O5—H5F···O1^iv	0.85	1.79	2.605 (18)	161
O7—H7C···O3^v	0.85	2.20	2.99 (2)	155
O7—H7D···O4^vi	0.85	2.22	3.00 (2)	152
C2—H2···O3	0.98	2.46	2.903 (13)	107
C2—H2···O4ⁱⁱⁱ	0.98	2.58	3.457 (13)	149
C12—H12···O3	0.93	2.52	2.871 (14)	102

Symmetry codes: (ii) x, y, z+1; (iii) x, y, z−1; (iv) −x+1, −y+1, z−1; (v) x+1/2, −y+3/2, −z+1; (vi) x+1/2, −y+3/2, −z+2.

Experimental details

Crystal data
Chemical formula	[Cd(C₁₂H₁₆NO₄S)₂(H₂O)]·2H₂O
M_r	725.10
Crystal system, space group	Orthorhombic, P2₁2₁2
Temperature (K)	298
a, b, c (Å)	17.733 (2), 17.2930 (19), 5.6051 (11)
V (Å³)	1718.9 (4)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.81
Crystal size (mm)	0.50 × 0.40 × 0.36

Data collection
Diffractometer	Bruker SMART CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.687, 0.759
No. of measured, independent and observed [I > 2σ(I)] reflections	9050, 3033, 1954
R_int	0.051
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.068, 0.214, 1.03
No. of reflections	3033
No. of parameters	207
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.70, −0.56
Absolute structure	Flack (1983), 1247 Freidel pairs
Absolute structure parameter	0.00 (8)

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1···O1	0.90	2.29	2.776 (11)	113
N1—H1···O2ⁱ	0.90	2.35	3.121 (12)	143
O5—H5E···O1ⁱⁱ	0.85	1.85	2.639 (19)	154
O5—H5F···O1ⁱⁱⁱ	0.85	1.79	2.605 (18)	161
O7—H7C···O3^iv	0.85	2.20	2.99 (2)	155
O7—H7D···O4^v	0.85	2.22	3.00 (2)	152
C2—H2···O3	0.98	2.46	2.903 (13)	107
C2—H2···O4ⁱⁱ	0.98	2.58	3.457 (13)	149
C12—H12···O3	0.93	2.52	2.871 (14)	102

Symmetry codes: (i) x, y, z+1; (ii) x, y, z−1; (iii) −x+1, −y+1, z−1; (iv) x+1/2, −y+3/2, −z+1; (v) x+1/2, −y+3/2, −z+2.

Acknowledgements

The author thanks the National Natural Science Foundation of China (20671073), the Natural Science Foundation of Shandong (Y2007B60) and Weifang University for research grants.

References

Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Flack, H. D. (1983). Acta Cryst. A39, 876–881. CrossRef CAS Web of Science IUCr Journals Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Zhang, X. M., Zhou, Y. Z., Tu, S. J., Xiao, L. M. & Zhu, H. J. (2007). Chin. J. Inorg. Chem. 23, 1700–1704. CAS Google Scholar