catena-Poly[[[tetra­aqua­cadmium(II)]-μ-3,3′-[p-phenyl­enebis(oxymethyl­ene)]bis­(1-pyridinioacetate)] dinitrate hemihydrate]

Lian, H.-L.; Pan, W.-C.

doi:10.1107/S1600536810036317

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 10| October 2010| Page m1262

doi:10.1107/S1600536810036317

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catena-Poly[[[tetraaquacadmium(II)]-μ-3,3′-[p-phenylenebis(oxymethylene)]bis(1-pyridinioacetate)] dinitrate hemihydrate]

Hong-Lei Lian ^a ^* and Wei-Cheng Pan ^b

^aCollege of Chemical Engineering, Zhengzhou University, Zhengzhou, Henan 450001, People's Republic of China, and ^bCollege of Chemical Engineering and Foods, Zhongzhou University, Zhengzhou, Henan 450044, People's Republic of China
^*Correspondence e-mail: zzulhl@yahoo.com.cn

(Received 11 August 2010; accepted 10 September 2010; online 15 September 2010)

In the title polymeric coordination complex, {[Cd(C₂₂H₂₀N₂O₆)(H₂O)₄](NO₃)₂·0.5H₂O}_n, obtained from the self-assembly of the flexible double betaine 3,3′-[p-phenylenebis(oxymethylene)]bis(1-pyridinioacetate) with cadmium nitrate, both the octahedrally coordinated Cd^II cation and the substituted betaine ligand lie on inversion centres. The chains constructed through the trans-related acetate groups of the ligand are inter-connected via O—H⋯O hydrogen bonds involving coordinated aqua ligands, the nitrate anions and the partial-occupancy (0.25) water molecule of solvation, forming a three-dimensional structure.

Related literature

For betaine–metal coordination compexes, see: Zhang et al. (2004 ); Zhang & Mak (2004 ). For the structure of the copper(II) complex with the ligand employed here, see: Pan & Lian (2010 ).

Experimental

Crystal data

[Cd(C₂₂H₂₀N₂O₆)(H₂O)₄](NO₃)₂·0.5H₂O
M_r = 725.90
Monoclinic, P 2₁ /c
a = 6.5627 (17) Å
b = 14.612 (2) Å
c = 14.9730 (15) Å
β = 91.922 (19)°
V = 1435.0 (5) Å³
Z = 2
Mo Kα radiation
μ = 0.85 mm⁻¹
T = 153 K
0.48 × 0.36 × 0.32 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 2004 ) T_min = 0.687, T_max = 0.774
3478 measured reflections
2515 independent reflections
1654 reflections with I > 2σ(I)
R_int = 0.037

Refinement

R[F² > 2σ(F²)] = 0.045
wR(F²) = 0.081
S = 1.02
2515 reflections
205 parameters
6 restraints
H-atom parameters constrained
Δρ_max = 0.34 e Å⁻³
Δρ_min = −0.33 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1WA⋯O6	0.85	2.11	2.950 (7)	172
O1W—H1WB⋯O2ⁱ	0.85	2.07	2.832 (5)	150
O1W—H1WB⋯O3Wⁱⁱ	0.85	2.28	2.835 (16)	123
O2W—H2WA⋯O2ⁱⁱⁱ	0.85	1.93	2.766 (5)	169
O2W—H2WB⋯O5^iv	0.85	2.21	3.041 (7)	166
O2W—H2WB⋯O4^iv	0.85	2.43	3.122 (6)	139
O3W—H3WA⋯O2^v	0.85	2.13	2.886 (14)	149
O3W—H3WA⋯O2W^vi	0.85	2.55	3.211 (15)	136
O3W—H3WB⋯O6^vi	0.85	2.15	2.859 (16)	141
Symmetry codes: (i) -x, -y+1, -z; (ii) $[-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (iii) -x-1, -y+1, -z; (iv) $[-x, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ ; (v) $[x+1, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ ; (vi) $[-x, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2001 ); cell refinement: SAINT (Bruker, 2001); 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 I, global. DOI: 10.1107/S1600536810036317/zs2059sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536810036317/zs2059Isup2.hkl

checkCIF report

Comment top

The coordinative bond approach has been widely used in the construction of supramolecular coordination compounds. As a parallel development, it is possible to use highly directional hydrogen bonds as a means of controlling self-assembly. Double betaines, comprising two betaine moieties and having two terminal anionic carboxylate substituent groups are of great utility for linkage to a broad array of metal ions, generating a variey of supramolecular entities, ranging from discrete complex units, through networks linked by hydrogen bonding, to metallo-supramolecular systems (Zhang et al., 2004); Zhang & Mak, 2004). The double betaine ligand 1,4-bis(3-picolyloxyl)benzene-N,N^'-diacetate (L) has provided the structure of a polymeric complex with Cu^II (Pan & Lian, 2010). Our reaction of L with cadmium nitrate gave the polymeric coordination complex [[Cd₂(L)(H₂O)₄]_n 2n(NO₃) 0.5n(H₂O)], the title compound (I) and the structure is reported here. In (I), the Cd^II cations have octahedral stereochemistry and lie on crystallographic inversion centres and are coordinated by two trans-related acetato-O donors [Cd–O, 2.219 (3) Å] and four water molecules [Cd–O, 2.321 (3), 2.324 (4) Å] (Fig. 1). The substituted betaine ligand also lies across a crysallographic inversion centre, forming an infinite zigzag chain structure. These chains are further inter-connected by intermolecular hydrogen-bonding interactions involving the nitrate anions, the coordinated aqua ligands and the partial-occupancy (S.O.F = 0.25) water molecule of solvation (Table 1), to form a three-dimensional structure (Fig. 2).

Related literature top

For betaine–metal coordination compexes, see: Zhang et al. (2004); Zhang & Mak (2004). For the structure of the copper(II) complex with the ligand employed here, see: Pan & Lian (2010).

Experimental top

An aqueous solution of 1,4-bis(3-picolyloxyl)benzene-N,N^'-diacetate (dehydrated) (5 ml; 0.08 g, 0.2 mmol) and cadmium nitrate (0.093 g, 0.3 mmol) were combined and heated at 70° for 30 minutes and then filtered. Colorless block-shaped crystals were obtained upon slow evaporation of the filtrate at room temperature for several weeks (yield: ca. 46% based on L).

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); 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. A portion of the infinite chain of the title compound viewed along the a cell direction, showing atom numbering scheme. Atoms are drawn with 30% probability displacement ellipsoids. For symmetry code a: -x + 1, -y, -z.
	Fig. 2. The three-dimensional structure of (I) formed through intermolecular hydrogen bonds, shown as dashed lines.

catena-Poly[[[tetraaquacadmium(II)]-µ-3,3'- [p-phenylenebis(oxymethylene)]bis(1-pyridinioacetate)] dinitrate hemihydrate] top

Crystal data top

[Cd(C₂₂H₂₀N₂O₆)(H₂O)₄](NO₃)₂·0.5H₂O	F(000) = 738
M_r = 725.90	D_x = 1.680 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 245 reflections
a = 6.5627 (17) Å	θ = 2.0–27.5°
b = 14.612 (2) Å	µ = 0.85 mm⁻¹
c = 14.9730 (15) Å	T = 153 K
β = 91.922 (19)°	Block, colorless
V = 1435.0 (5) Å³	0.48 × 0.36 × 0.32 mm
Z = 2

Data collection top

Bruker SMART CCD area-detector diffractometer	2515 independent reflections
Radiation source: fine-focus sealed tube	1654 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.037
ϕ and ω scans	θ_max = 25.0°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	h = −1→7
T_min = 0.687, T_max = 0.774	k = −1→17
3478 measured reflections	l = −17→17

Refinement top

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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.081	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0152P)² + 1.4665P] where P = (F_o² + 2F_c²)/3
2515 reflections	(Δ/σ)_max < 0.001
205 parameters	Δρ_max = 0.34 e Å⁻³
6 restraints	Δρ_min = −0.33 e Å⁻³

Crystal data top

[Cd(C₂₂H₂₀N₂O₆)(H₂O)₄](NO₃)₂·0.5H₂O	V = 1435.0 (5) Å³
M_r = 725.90	Z = 2
Monoclinic, P2₁/c	Mo Kα radiation
a = 6.5627 (17) Å	µ = 0.85 mm⁻¹
b = 14.612 (2) Å	T = 153 K
c = 14.9730 (15) Å	0.48 × 0.36 × 0.32 mm
β = 91.922 (19)°

Data collection top

Bruker SMART CCD area-detector diffractometer	2515 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 2004)	1654 reflections with I > 2σ(I)
T_min = 0.687, T_max = 0.774	R_int = 0.037
3478 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.045	6 restraints
wR(F²) = 0.081	H-atom parameters constrained
S = 1.02	Δρ_max = 0.34 e Å⁻³
2515 reflections	Δρ_min = −0.33 e Å⁻³
205 parameters

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	0.0000	0.5000	0.0000	0.04421 (19)
N2	0.0260 (8)	0.3049 (4)	0.3014 (3)	0.0512 (13)
O4	0.1818 (7)	0.2675 (4)	0.2799 (3)	0.0978 (17)
O5	−0.0681 (8)	0.2698 (4)	0.3614 (3)	0.111 (2)
O6	−0.0265 (9)	0.3747 (4)	0.2635 (4)	0.113 (2)
N1	−0.3871 (6)	0.2278 (3)	0.0648 (2)	0.0288 (9)
O1	−0.2220 (5)	0.3883 (2)	0.0220 (2)	0.0481 (10)
O2	−0.4430 (5)	0.4167 (2)	−0.0904 (2)	0.0446 (9)
O3	0.1499 (5)	0.0941 (2)	0.0419 (2)	0.0441 (9)
O1W	0.2047 (5)	0.4226 (2)	0.1045 (3)	0.0592 (11)
H1WA	0.1390	0.4146	0.1518	0.071*
H1WB	0.2900	0.4640	0.1198	0.071*
O2W	−0.1374 (5)	0.5844 (2)	0.1150 (2)	0.0579 (11)
H2WA	−0.2639	0.5886	0.1015	0.069*
H2WB	−0.1002	0.6395	0.1239	0.069*
C1	−0.3701 (7)	0.3696 (3)	−0.0283 (3)	0.0322 (12)
C2	−0.4697 (7)	0.2772 (3)	−0.0141 (3)	0.0349 (13)
H2A	−0.6149	0.2862	−0.0077	0.042*
H2B	−0.4516	0.2397	−0.0668	0.042*
C3	−0.2120 (7)	0.1805 (3)	0.0579 (3)	0.0311 (11)
H3A	−0.1448	0.1803	0.0042	0.037*
C4	−0.1326 (7)	0.1328 (3)	0.1296 (3)	0.0284 (11)
C5	−0.2363 (8)	0.1349 (3)	0.2090 (3)	0.0382 (12)
H5A	−0.1861	0.1026	0.2585	0.046*
C6	−0.4124 (8)	0.1845 (4)	0.2142 (3)	0.0424 (14)
H6A	−0.4818	0.1864	0.2673	0.051*
C7	−0.4854 (7)	0.2311 (3)	0.1412 (3)	0.0366 (12)
H7A	−0.6043	0.2654	0.1447	0.044*
C8	0.0605 (7)	0.0779 (4)	0.1255 (3)	0.0411 (13)
H8A	0.1545	0.0958	0.1737	0.049*
H8B	0.0305	0.0133	0.1319	0.049*
C9	0.3246 (7)	0.0448 (3)	0.0241 (3)	0.0321 (12)
C10	0.4000 (7)	0.0579 (3)	−0.0602 (3)	0.0350 (12)
H10A	0.3327	0.0966	−0.1006	0.042*
C11	0.4228 (7)	−0.0127 (4)	0.0841 (3)	0.0364 (12)
H11A	0.3712	−0.0215	0.1406	0.044*
O3W	0.424 (2)	−0.0647 (10)	0.2940 (8)	0.059 (4)	0.25
H3WA	0.4185	−0.0133	0.3204	0.070*	0.25
H3WB	0.3284	−0.1040	0.2933	0.070*	0.25

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.0345 (3)	0.0305 (3)	0.0675 (4)	−0.0037 (4)	0.0010 (3)	0.0071 (4)
N2	0.053 (3)	0.055 (3)	0.046 (3)	−0.005 (3)	0.003 (3)	−0.017 (3)
O4	0.076 (3)	0.102 (4)	0.116 (4)	0.035 (3)	0.028 (3)	−0.002 (3)
O5	0.129 (5)	0.139 (5)	0.070 (3)	−0.062 (4)	0.055 (3)	−0.036 (3)
O6	0.153 (5)	0.070 (3)	0.114 (4)	0.043 (4)	−0.018 (4)	0.003 (3)
N1	0.026 (2)	0.030 (2)	0.031 (2)	−0.0062 (19)	0.0017 (19)	−0.0014 (18)
O1	0.044 (2)	0.045 (2)	0.054 (2)	−0.0203 (19)	−0.011 (2)	0.0134 (19)
O2	0.047 (2)	0.039 (2)	0.048 (2)	−0.0017 (19)	−0.0003 (19)	0.0126 (19)
O3	0.035 (2)	0.049 (2)	0.049 (2)	0.0190 (18)	0.0109 (17)	0.0077 (19)
O1W	0.053 (2)	0.049 (2)	0.075 (3)	0.006 (2)	−0.014 (2)	0.000 (2)
O2W	0.046 (2)	0.052 (2)	0.075 (3)	0.000 (2)	−0.007 (2)	−0.010 (2)
C1	0.028 (3)	0.036 (3)	0.033 (3)	−0.002 (2)	0.006 (2)	−0.003 (2)
C2	0.031 (3)	0.034 (2)	0.040 (3)	−0.001 (3)	−0.003 (3)	0.005 (3)
C3	0.026 (3)	0.032 (3)	0.035 (3)	−0.003 (2)	0.005 (2)	−0.004 (2)
C4	0.024 (2)	0.026 (2)	0.036 (3)	−0.006 (2)	0.003 (2)	−0.004 (2)
C5	0.039 (3)	0.039 (3)	0.036 (3)	0.000 (3)	−0.003 (3)	0.003 (3)
C6	0.045 (3)	0.053 (3)	0.030 (3)	0.000 (3)	0.009 (3)	−0.002 (3)
C7	0.032 (3)	0.037 (3)	0.042 (3)	0.002 (2)	0.013 (3)	−0.005 (3)
C8	0.032 (3)	0.044 (3)	0.048 (3)	0.003 (3)	0.007 (3)	0.005 (3)
C9	0.023 (3)	0.029 (2)	0.045 (3)	0.005 (2)	−0.001 (2)	−0.007 (2)
C10	0.036 (3)	0.029 (3)	0.040 (3)	0.000 (2)	−0.006 (3)	0.000 (2)
C11	0.031 (2)	0.039 (3)	0.039 (3)	0.001 (3)	0.004 (2)	−0.001 (3)
O3W	0.089 (12)	0.050 (9)	0.037 (8)	−0.006 (9)	0.000 (9)	−0.016 (8)

Geometric parameters (Å, º) top

Cd1—O1ⁱ	2.219 (3)	C2—H2A	0.9700
Cd1—O1	2.219 (3)	C2—H2B	0.9700
Cd1—O1W	2.321 (3)	C3—C4	1.369 (6)
Cd1—O1Wⁱ	2.321 (3)	C3—H3A	0.9300
Cd1—O2Wⁱ	2.324 (4)	C4—C5	1.390 (6)
Cd1—O2W	2.324 (4)	C4—C8	1.503 (6)
N2—O6	1.212 (6)	C5—C6	1.369 (6)
N2—O4	1.213 (6)	C5—H5A	0.9300
N2—O5	1.220 (6)	C6—C7	1.360 (7)
N1—C7	1.334 (5)	C6—H6A	0.9300
N1—C3	1.348 (5)	C7—H7A	0.9300
N1—C2	1.472 (6)	C8—H8A	0.9700
O1—C1	1.240 (5)	C8—H8B	0.9700
O2—C1	1.240 (5)	C9—C11	1.375 (6)
O3—C9	1.387 (5)	C9—C10	1.384 (6)
O3—C8	1.420 (5)	C10—C11ⁱⁱ	1.394 (6)
O1W—H1WA	0.8501	C10—H10A	0.9300
O1W—H1WB	0.8501	C11—C10ⁱⁱ	1.394 (6)
O2W—H2WA	0.8500	C11—H11A	0.9300
O2W—H2WB	0.8500	O3W—H3WA	0.8499
C1—C2	1.518 (6)	O3W—H3WB	0.8500

O1ⁱ—Cd1—O1	180.00 (18)	N1—C2—H2B	108.9
O1ⁱ—Cd1—O1W	95.17 (13)	C1—C2—H2B	108.9
O1—Cd1—O1W	84.83 (13)	H2A—C2—H2B	107.7
O1ⁱ—Cd1—O1Wⁱ	84.83 (13)	N1—C3—C4	120.3 (4)
O1—Cd1—O1Wⁱ	95.17 (13)	N1—C3—H3A	119.9
O1W—Cd1—O1Wⁱ	180.0	C4—C3—H3A	119.9
O1ⁱ—Cd1—O2Wⁱ	90.43 (13)	C3—C4—C5	118.4 (4)
O1—Cd1—O2Wⁱ	89.57 (13)	C3—C4—C8	122.6 (4)
O1W—Cd1—O2Wⁱ	90.61 (13)	C5—C4—C8	119.0 (4)
O1Wⁱ—Cd1—O2Wⁱ	89.39 (13)	C6—C5—C4	119.9 (5)
O1ⁱ—Cd1—O2W	89.57 (13)	C6—C5—H5A	120.1
O1—Cd1—O2W	90.43 (13)	C4—C5—H5A	120.1
O1W—Cd1—O2W	89.39 (13)	C7—C6—C5	119.7 (5)
O1Wⁱ—Cd1—O2W	90.61 (13)	C7—C6—H6A	120.2
O2Wⁱ—Cd1—O2W	180.00 (15)	C5—C6—H6A	120.2
O6—N2—O4	119.0 (6)	N1—C7—C6	120.3 (5)
O6—N2—O5	123.8 (6)	N1—C7—H7A	119.9
O4—N2—O5	117.2 (6)	C6—C7—H7A	119.9
C7—N1—C3	121.5 (4)	O3—C8—C4	108.7 (4)
C7—N1—C2	119.7 (4)	O3—C8—H8A	109.9
C3—N1—C2	118.8 (4)	C4—C8—H8A	109.9
C1—O1—Cd1	125.2 (3)	O3—C8—H8B	109.9
C9—O3—C8	116.8 (4)	C4—C8—H8B	109.9
Cd1—O1W—H1WA	109.3	H8A—C8—H8B	108.3
Cd1—O1W—H1WB	101.3	C11—C9—C10	120.4 (4)
H1WA—O1W—H1WB	102.8	C11—C9—O3	124.4 (4)
Cd1—O2W—H2WA	105.3	C10—C9—O3	115.2 (4)
Cd1—O2W—H2WB	120.1	C9—C10—C11ⁱⁱ	119.7 (4)
H2WA—O2W—H2WB	103.9	C9—C10—H10A	120.1
O1—C1—O2	127.4 (5)	C11ⁱⁱ—C10—H10A	120.1
O1—C1—C2	116.3 (5)	C9—C11—C10ⁱⁱ	119.9 (4)
O2—C1—C2	116.2 (4)	C9—C11—H11A	120.1
N1—C2—C1	113.5 (4)	C10ⁱⁱ—C11—H11A	120.1
N1—C2—H2A	108.9	H3WA—O3W—H3WB	124.1
C1—C2—H2A	108.9

O1W—Cd1—O1—C1	−163.1 (4)	C8—C4—C5—C6	179.9 (5)
O1Wⁱ—Cd1—O1—C1	16.9 (4)	C4—C5—C6—C7	0.4 (8)
O2Wⁱ—Cd1—O1—C1	−72.4 (4)	C3—N1—C7—C6	−1.5 (7)
O2W—Cd1—O1—C1	107.6 (4)	C2—N1—C7—C6	178.9 (4)
Cd1—O1—C1—O2	−13.1 (7)	C5—C6—C7—N1	0.6 (8)
Cd1—O1—C1—C2	164.9 (3)	C9—O3—C8—C4	−176.5 (4)
C7—N1—C2—C1	98.2 (5)	C3—C4—C8—O3	6.8 (6)
C3—N1—C2—C1	−81.5 (5)	C5—C4—C8—O3	−173.7 (4)
O1—C1—C2—N1	6.3 (6)	C8—O3—C9—C11	−4.8 (7)
O2—C1—C2—N1	−175.4 (4)	C8—O3—C9—C10	176.0 (4)
C7—N1—C3—C4	1.3 (7)	C11—C9—C10—C11ⁱⁱ	−0.3 (8)
C2—N1—C3—C4	−179.0 (4)	O3—C9—C10—C11ⁱⁱ	178.9 (4)
N1—C3—C4—C5	−0.3 (7)	C10—C9—C11—C10ⁱⁱ	0.3 (8)
N1—C3—C4—C8	179.2 (4)	O3—C9—C11—C10ⁱⁱ	−178.8 (4)
C3—C4—C5—C6	−0.6 (7)

Symmetry codes: (i) −x, −y+1, −z; (ii) −x+1, −y, −z.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O6	0.85	2.11	2.950 (7)	172
O1W—H1WB···O2ⁱ	0.85	2.07	2.832 (5)	150
O1W—H1WB···O3Wⁱⁱⁱ	0.85	2.28	2.835 (16)	123
O2W—H2WA···O2^iv	0.85	1.93	2.766 (5)	169
O2W—H2WB···O5^v	0.85	2.21	3.041 (7)	166
O2W—H2WB···O4^v	0.85	2.43	3.122 (6)	139
O3W—H3WA···O2^vi	0.85	2.13	2.886 (14)	149
O3W—H3WA···O2W^vii	0.85	2.55	3.211 (15)	136
O3W—H3WB···O6^vii	0.85	2.15	2.859 (16)	141

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

Experimental details

Crystal data
Chemical formula	[Cd(C₂₂H₂₀N₂O₆)(H₂O)₄](NO₃)₂·0.5H₂O
M_r	725.90
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	153
a, b, c (Å)	6.5627 (17), 14.612 (2), 14.9730 (15)
β (°)	91.922 (19)
V (Å³)	1435.0 (5)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.85
Crystal size (mm)	0.48 × 0.36 × 0.32

Data collection
Diffractometer	Bruker SMART CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 2004)
T_min, T_max	0.687, 0.774
No. of measured, independent and observed [I > 2σ(I)] reflections	3478, 2515, 1654
R_int	0.037
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.045, 0.081, 1.02
No. of reflections	2515
No. of parameters	205
No. of restraints	6
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.34, −0.33

Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), 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
O1W—H1WA···O6	0.85	2.11	2.950 (7)	171.8
O1W—H1WB···O2ⁱ	0.85	2.07	2.832 (5)	149.6
O1W—H1WB···O3Wⁱⁱ	0.85	2.28	2.835 (16)	123.0
O2W—H2WA···O2ⁱⁱⁱ	0.85	1.93	2.766 (5)	169.1
O2W—H2WB···O5^iv	0.85	2.21	3.041 (7)	166.3
O2W—H2WB···O4^iv	0.85	2.43	3.122 (6)	138.9
O3W—H3WA···O2^v	0.85	2.13	2.886 (14)	148.7
O3W—H3WA···O2W^vi	0.85	2.55	3.211 (15)	135.5
O3W—H3WB···O6^vi	0.85	2.15	2.859 (16)	140.5

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

Acknowledgements

Financial support from Zhengzhou University is greatly appreciated.

References

Bruker (2001). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Pan, W.-C. & Lian, H.-L. (2010). Acta Cryst. E66, m607. Web of Science CSD CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (2004). 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, L.-P., Lam, C.-K., Song, H.-B. & Mak, T. C. W. (2004). Polyhedron, 23, 2413–2425. Web of Science CSD CrossRef CAS Google Scholar
Zhang, L.-P. & Mak, T. C. W. (2004). J. Mol. Struct. 693, 1–10. Web of Science CSD CrossRef CAS Google Scholar

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Volume 66| Part 10| October 2010| Page m1262

doi:10.1107/S1600536810036317

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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

catena-Poly[[[tetra­aqua­cadmium(II)]-μ-3,3′-[p-phenyl­enebis(oxymethyl­ene)]bis­­(1-pyridinio­acetate)] dinitrate hemihydrate]

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

Acknowledgements

References

metal-organic compounds

catena-Poly[[[tetraaquacadmium(II)]-μ-3,3′-[p-phenylenebis(oxymethylene)]bis(1-pyridinioacetate)] dinitrate hemihydrate]