catena-Poly[[[bis­(acetato-κ2O,O′)aqua­cadmium]-μ-[(pyridin-3-yl)(pyridin-4-yl)methanone]-κ2N:N′] dihydrate]

Wang, Z.-W.; Li, A.-M.; Zhang, Y.

doi:10.1107/S1600536812019101

metal-organic compounds

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ISSN: 2056-9890

Volume 68| Part 6| June 2012| Page m723

doi:10.1107/S1600536812019101

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catena-Poly[[[bis(acetato-κ²O,O′)aquacadmium]-μ-[(pyridin-3-yl)(pyridin-4-yl)methanone]-κ²N:N′] dihydrate]

Zhi-Wei Wang,^a ^* Ai-Min Li ^a and Ya Zhang ^a

^aDepartment of Chemistry, Capital Normal University, Beijing 100048, People's Republic of China
^*Correspondence e-mail: wanchqing@yahoo.com.cn

(Received 24 April 2012; accepted 28 April 2012; online 5 May 2012)

In the title complex, {[Cd(CH₃COO)₂(C₁₁H₈N₂O)(H₂O)]·2H₂O}_n, the Cd^II ion adopts an O₅N₂ pentagonal–bipyramidal coordination geometry with four acetate O atoms and one water O atom at the equatorial sites and two pyridine N atoms at the axial sites. The (pyridin-3-yl)(pyridin-4-yl)methanone ligand acts in a μ₂-bridging mode, linking the metal atoms, leading to an infinite chain along [-110]. O—H⋯O hydrogen bonds involving the lattice water molecules connect these chains into a three-dimensional network.

Related literature

For the coordination chemistry of pyridyl-based derivatives, see: Zhao et al. (2004 ); Wang et al. (2009 ). For background to di-2-pyridinylmethanone see: Boudalis et al. (2003 ). For the transition metal complexes of the positional isomers of di-2-pyridinylmethanone, see: Chen, Guo et al. (2005 ); Chen et al. (2009 ); Chen, Du & Mak (2005 ); Chen & Mak (2005 ); Famum et al. (2009 ).

Experimental

Crystal data

[Cd(C₂H₃O₂)₂(C₁₁H₈N₂O)(H₂O)]·2H₂O
M_r = 468.73
Triclinic, $[P \overline 1]$
a = 8.545 (2) Å
b = 10.699 (3) Å
c = 11.215 (3) Å
α = 76.903 (5)°
β = 87.833 (5)°
γ = 77.160 (5)°
V = 973.5 (5) Å³
Z = 2
Mo Kα radiation
μ = 1.16 mm⁻¹
T = 293 K
0.38 × 0.20 × 0.18 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2007 ) T_min = 0.840, T_max = 1.000
6828 measured reflections
4747 independent reflections
4041 reflections with I > 2σ(I)
R_int = 0.023

Refinement

R[F² > 2σ(F²)] = 0.033
wR(F²) = 0.084
S = 1.05
4747 reflections
235 parameters
H-atom parameters constrained
Δρ_max = 0.55 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⋯O4	0.89	2.06	2.773 (2)	136
O1W—H1WB⋯O2w	0.89	2.00	2.834 (3)	155
O2W—H2WA⋯O2	0.89	1.93	2.811 (4)	173
O2W—H2WB⋯O1wⁱ	0.89	1.95	2.803 (2)	162
O3W—H3WA⋯O5ⁱⁱ	0.89	1.80	2.679 (2)	172
O3W—H3WB⋯O3ⁱⁱⁱ	0.89	1.81	2.693 (3)	170
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) -x+2, -y+1, -z+2; (iii) -x+1, -y+1, -z+2.

Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 and SAINT (Bruker, 2007); 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 and PLATON (Spek, 2009 ).

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536812019101/bt5902sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536812019101/bt5902Isup2.hkl

checkCIF report

Comment top

Pyridyl-based ligand are widely and successfully used to construction intriguing supramolecular archtectures with various transition metal salts (Zhao et al. 2004; Wang et al., 2009). The coordination chemistry of di-2-pyridinylmethanone (di-2-pyridyl ketone, DPK), (2-C₅H₄N)₂CO, has been phenomenally developed in the past decades (Boudalis et al., 2003). The coordination chemistry of its positional isomers such di-3-pyridinylmethanone(Chen, Guo et al. 2005; Chen et al., 2009),2-pyridinyl-3-pyridinylmethanone (Chen, Du & Mak, 2005) and 2-pyridinyl-4-pyridinylmethanone (Chen & Mak, 2005) have also be well explored. Herein, we report a new structure derived from 3-pyridinyl-4-pyridinylmethanone (Scheme 1), namely {[Cd(C₁₁H₈N₂O)(CH₃CO₂)₂(H₂O)].2H₂O}_∞.

As shown in Fig. 1, the Cd^II ion adopts an O₅N₂-pentagonal bipyramid coordination geometry with four acetate O atoms and one auqa O3w atom at the equatorial sites and two pyridyl N atoms at the axial sites (Fig. 1). As shown in Fig. 2, The 3-pyridinyl-4-pyridinylmethanone (3,4'-dipyridyl ketone) ligand fonctions as a µ²-bridging mode linking to the Cd^II centers, leading to an infinite chain structure alone the [-110] direction. Such a 1-D structure sharply differs from the 2-D net of catena-[[bis(u₂-3,4'-dipyridyl ketone-κ N:N')-diaqua-cadmium(II)] diperchlorate dihydrate] (Famum et al., 2009) with 3-pyridinyl-4-pyridinylmethanone.Two interconnected lattice water molecules (O1w and O2w) respectively anchor to two separated acetate around the Cd^II center through hydrogen bonding interactions (Fig.1, Table 1), which further link to their symmetry-related ones to form a tetramer (O1w···O2w···O1wⁱⁱ···O2wⁱⁱ, see Fig. 3 and Table 1, symmetry code: ii -x + 1, -y + 2, -z + 1). The tetrameric water cluster with a invert center thus functions as a linkage to bridge the parallel chains together through H-bonding interactions, which combine the O3W—H3WB···O5ⁱⁱⁱ(acetate) interactions to assemble with the infinite chains into a layer, as shown in Fig. 3 (iii -x + 2, -y + 1, -z + 2). Along the [110] direction, the almost parallel layers formed are stacked and stablized through another set of H-bonding interactions of O3w [O3W—H3WB···O3^iv(acetate), iv -x+1, -y+1, -z+2. see Table 1], forming a three-dimensional frameworks.

Related literature top

For the coordination chemistry of pyridyl-based derivatives, see: Zhao et al. (2004); Wang et al. (2009). For background to di-2-pyridinylmethanone see: Boudalis et al. (2003). For the transition metal complexes of the positional isomers of di-2-pyridinylmethanone, see: Chen, Guo et al. (2005); Chen et al. (2009); Chen, Du & Mak (2005); Chen & Mak (2005); Famum et al. (2009).

Experimental top

The ligand was prepared according to the procedure of the literature reported (Chen & Mak 2005). The Cd(CH₃CO₂)₂.2H₂O (30 mg, 0.12 mmol) and 3-pyridinyl-4-pyridinylmethanone (19 mg, 0.1 mmol) were dissolved in a mixed solvent of 1 ml deionized water and 3 ml acetonitrile with stirring at room temperature. After 3 hours, the resulted clear solution was filtered and the filtrate was left to stand in air. The clolorless crystals suitable for x-ray diffraction analysis were deposited after about two weaks (23.9 mg, 52% yield).

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: APEX2 and SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); 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) and PLATON (Spek, 2009).

Figures top

	Fig. 1. The title complex showing the atom-numbering scheme, with displacement ellipsoids shown at the 30% probability level. All aryl hydrogen atoms are omitted for clarity. Symmetry codes: (i) x - 1, y + 1, z.
	Fig. 2. Infinite chain structure along the [-1 1 0] direction of the title complex.The O atoms of the water were shown as red balls, and all aryl H atoms are omitted for clarity.
	Fig. 3. The hydrogen-bonding interactions that assemble with the infinite chain structures. The red-dashed lines represent hydrogen-bonding interactions. All water O atoms were shown as red balls, and all aryl H atoms are omitted for clarity.

catena-Poly[[[bis(acetato-κ²O,O')aquacadmium]-µ- [(pyridin-3-yl)(pyridin-4-yl)methanone]-κ²N:N'] dihydrate] top

Crystal data top

[Cd(C₂H₃O₂)₂(C₁₁H₈N₂O)(H₂O)]·2H₂O	Z = 2
M_r = 468.73	F(000) = 472
Triclinic, P1	D_x = 1.599 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.545 (2) Å	Cell parameters from 215 reflections
b = 10.699 (3) Å	θ = 1.9–28.4°
c = 11.215 (3) Å	µ = 1.16 mm⁻¹
α = 76.903 (5)°	T = 293 K
β = 87.833 (5)°	Block, colorless
γ = 77.160 (5)°	0.38 × 0.20 × 0.18 mm
V = 973.5 (5) Å³

Data collection top

Bruker SMART APEXII CCD area-detector diffractometer	4747 independent reflections
Radiation source: fine-focus sealed tube	4041 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.023
ω scans	θ_max = 28.4°, θ_min = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −11→11
T_min = 0.840, T_max = 1.000	k = −9→14
6828 measured reflections	l = −14→14

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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.084	H-atom parameters constrained
S = 1.05	w = 1/[σ²(F_o²) + (0.0412P)²] P = (F_o² + 2F_c²)/3
4747 reflections	(Δ/σ)_max = 0.001
235 parameters	Δρ_max = 0.55 e Å⁻³
0 restraints	Δρ_min = −0.33 e Å⁻³

Crystal data top

[Cd(C₂H₃O₂)₂(C₁₁H₈N₂O)(H₂O)]·2H₂O	γ = 77.160 (5)°
M_r = 468.73	V = 973.5 (5) Å³
Triclinic, P1	Z = 2
a = 8.545 (2) Å	Mo Kα radiation
b = 10.699 (3) Å	µ = 1.16 mm⁻¹
c = 11.215 (3) Å	T = 293 K
α = 76.903 (5)°	0.38 × 0.20 × 0.18 mm
β = 87.833 (5)°

Data collection top

Bruker SMART APEXII CCD area-detector diffractometer	4747 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2007)	4041 reflections with I > 2σ(I)
T_min = 0.840, T_max = 1.000	R_int = 0.023
6828 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.033	0 restraints
wR(F²) = 0.084	H-atom parameters constrained
S = 1.05	Δρ_max = 0.55 e Å⁻³
4747 reflections	Δρ_min = −0.33 e Å⁻³
235 parameters

Special details top

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.

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

	x	y	z	U_iso*/U_eq
Cd1	0.73166 (2)	0.608007 (18)	0.821278 (16)	0.03377 (8)
N1	0.8989 (3)	0.4149 (2)	0.7726 (2)	0.0405 (6)
N2	1.5508 (3)	−0.2090 (2)	0.8722 (2)	0.0417 (6)
O1	1.1137 (3)	0.0944 (3)	1.0377 (2)	0.0685 (8)
C1	0.9091 (4)	0.4024 (4)	0.6568 (3)	0.0582 (10)
H1A	0.8491	0.4689	0.5971	0.070*
C2	1.0037 (5)	0.2965 (4)	0.6219 (3)	0.0688 (12)
H2A	1.0097	0.2928	0.5398	0.083*
C3	1.0909 (4)	0.1944 (3)	0.7093 (3)	0.0548 (9)
H3A	1.1541	0.1205	0.6875	0.066*
C4	1.0812 (3)	0.2054 (3)	0.8303 (3)	0.0391 (6)
C5	0.9845 (3)	0.3188 (3)	0.8561 (3)	0.0384 (6)
H5A	0.9798	0.3276	0.9369	0.046*
C6	1.1627 (4)	0.0998 (3)	0.9342 (3)	0.0435 (7)
C7	1.4426 (4)	−0.2286 (3)	0.9592 (3)	0.0463 (7)
H7A	1.4505	−0.3132	1.0067	0.056*
C8	1.3195 (4)	−0.1299 (3)	0.9822 (3)	0.0448 (7)
H8A	1.2480	−0.1481	1.0450	0.054*
C9	1.3027 (3)	−0.0036 (3)	0.9114 (2)	0.0380 (6)
C10	1.4176 (4)	0.0188 (3)	0.8233 (3)	0.0462 (7)
H10A	1.4137	0.1028	0.7757	0.055*
C11	1.5389 (4)	−0.0866 (3)	0.8074 (3)	0.0464 (7)
H11A	1.6157	−0.0706	0.7483	0.056*
O5	0.9921 (3)	0.6479 (2)	0.85165 (19)	0.0476 (5)
O2	0.5727 (3)	0.6074 (2)	0.64724 (19)	0.0518 (6)
O3	0.5016 (3)	0.5111 (2)	0.82736 (19)	0.0484 (5)
O4	0.8583 (3)	0.7585 (2)	0.68529 (19)	0.0520 (5)
C14	0.9794 (4)	0.7337 (3)	0.7540 (3)	0.0421 (7)
C15	1.1079 (5)	0.8105 (4)	0.7191 (4)	0.0762 (12)
H15A	1.1939	0.7607	0.6802	0.114*
H15B	1.1481	0.8276	0.7912	0.114*
H15C	1.0637	0.8924	0.6635	0.114*
C12	0.4849 (4)	0.5416 (3)	0.7123 (3)	0.0453 (7)
C13	0.3582 (5)	0.4955 (5)	0.6545 (4)	0.0817 (13)
H13A	0.3583	0.5274	0.5673	0.122*
H13B	0.2548	0.5287	0.6856	0.122*
H13C	0.3807	0.4011	0.6737	0.122*
O3W	0.7517 (3)	0.5164 (3)	1.02658 (19)	0.0601 (7)
O1W	0.7280 (4)	0.9615 (3)	0.4905 (3)	0.0903 (10)
O2W	0.4924 (4)	0.8260 (3)	0.4497 (3)	0.0989 (11)
H2WA	0.5192	0.7528	0.5080	0.148*
H2WB	0.4068	0.8825	0.4682	0.148*
H1WB	0.6774	0.9079	0.4650	0.148*
H3WA	0.8372	0.4677	1.0709	0.148*
H3WB	0.6751	0.5070	1.0818	0.148*
H1WA	0.7817	0.9348	0.5615	0.148*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.03121 (12)	0.02824 (11)	0.03400 (12)	0.00510 (7)	0.00321 (7)	−0.00279 (8)
N1	0.0415 (13)	0.0352 (13)	0.0381 (12)	0.0071 (10)	−0.0005 (10)	−0.0097 (10)
N2	0.0393 (13)	0.0308 (12)	0.0453 (13)	0.0059 (10)	0.0064 (10)	−0.0027 (10)
O1	0.0837 (19)	0.0541 (15)	0.0451 (12)	0.0237 (13)	0.0146 (12)	−0.0053 (11)
C1	0.062 (2)	0.054 (2)	0.0431 (17)	0.0222 (17)	−0.0081 (15)	−0.0130 (15)
C2	0.079 (3)	0.073 (3)	0.0398 (17)	0.029 (2)	−0.0093 (16)	−0.0260 (17)
C3	0.058 (2)	0.0506 (19)	0.0475 (17)	0.0171 (16)	−0.0052 (15)	−0.0219 (15)
C4	0.0375 (15)	0.0319 (14)	0.0416 (15)	0.0074 (11)	−0.0004 (11)	−0.0103 (12)
C5	0.0388 (15)	0.0332 (15)	0.0380 (14)	0.0055 (12)	0.0028 (11)	−0.0109 (12)
C6	0.0488 (17)	0.0332 (15)	0.0428 (15)	0.0041 (13)	0.0027 (13)	−0.0103 (12)
C7	0.0456 (17)	0.0302 (15)	0.0507 (17)	0.0053 (12)	0.0112 (13)	0.0012 (13)
C8	0.0457 (17)	0.0333 (15)	0.0453 (16)	0.0015 (13)	0.0140 (13)	−0.0002 (13)
C9	0.0393 (15)	0.0320 (14)	0.0362 (14)	0.0058 (11)	0.0024 (11)	−0.0075 (11)
C10	0.0501 (18)	0.0297 (15)	0.0476 (16)	0.0032 (13)	0.0068 (13)	0.0012 (13)
C11	0.0425 (17)	0.0376 (16)	0.0496 (17)	0.0018 (13)	0.0105 (13)	−0.0022 (13)
O5	0.0453 (12)	0.0503 (13)	0.0417 (11)	−0.0059 (10)	−0.0038 (9)	−0.0024 (10)
O2	0.0492 (13)	0.0550 (14)	0.0410 (11)	−0.0053 (11)	0.0027 (9)	0.0038 (10)
O3	0.0477 (12)	0.0551 (14)	0.0379 (11)	−0.0097 (10)	0.0043 (9)	−0.0030 (10)
O4	0.0488 (13)	0.0518 (13)	0.0474 (12)	−0.0076 (10)	−0.0047 (10)	0.0027 (10)
C14	0.0388 (16)	0.0416 (16)	0.0456 (16)	−0.0042 (13)	0.0069 (12)	−0.0149 (14)
C15	0.071 (3)	0.080 (3)	0.085 (3)	−0.039 (2)	0.014 (2)	−0.015 (2)
C12	0.0355 (15)	0.0491 (18)	0.0477 (17)	0.0001 (13)	0.0037 (13)	−0.0129 (14)
C13	0.069 (3)	0.124 (4)	0.070 (3)	−0.035 (3)	0.007 (2)	−0.046 (3)
O3W	0.0433 (12)	0.0789 (18)	0.0368 (11)	0.0075 (12)	0.0039 (9)	0.0095 (11)
O1W	0.110 (3)	0.079 (2)	0.0571 (16)	0.0117 (18)	0.0076 (16)	0.0015 (15)
O2W	0.129 (3)	0.067 (2)	0.0707 (19)	0.0134 (19)	0.0083 (18)	0.0106 (16)

Geometric parameters (Å, º) top

Cd1—O3W	2.286 (2)	C7—H7A	0.9300
Cd1—O4	2.372 (2)	C8—C9	1.383 (4)
Cd1—N2ⁱ	2.375 (2)	C8—H8A	0.9300
Cd1—N1	2.398 (2)	C9—C10	1.386 (4)
Cd1—O5	2.408 (2)	C10—C11	1.391 (4)
Cd1—O3	2.410 (2)	C10—H10A	0.9300
Cd1—O2	2.422 (2)	C11—H11A	0.9300
Cd1—C14	2.747 (3)	O5—C14	1.250 (4)
N1—C5	1.323 (3)	O2—C12	1.245 (4)
N1—C1	1.333 (4)	O3—C12	1.262 (4)
N2—C11	1.330 (4)	O4—C14	1.257 (4)
N2—C7	1.332 (4)	C14—C15	1.502 (5)
N2—Cd1ⁱⁱ	2.375 (2)	C15—H15A	0.9600
O1—C6	1.213 (4)	C15—H15B	0.9600
C1—C2	1.364 (5)	C15—H15C	0.9600
C1—H1A	0.9300	C12—C13	1.507 (5)
C2—C3	1.384 (4)	C13—H13A	0.9600
C2—H2A	0.9300	C13—H13B	0.9600
C3—C4	1.386 (4)	C13—H13C	0.9600
C3—H3A	0.9300	O3W—H3WA	0.8900
C4—C5	1.391 (4)	O3W—H3WB	0.8900
C4—C6	1.494 (4)	O1W—H1WB	0.8902
C5—H5A	0.9300	O1W—H1WA	0.8899
C6—C9	1.496 (4)	O2W—H2WA	0.8900
C7—C8	1.378 (4)	O2W—H2WB	0.8900

O3W—Cd1—O4	134.73 (9)	O1—C6—C4	120.6 (3)
O3W—Cd1—N2ⁱ	86.76 (9)	O1—C6—C9	118.9 (3)
O4—Cd1—N2ⁱ	88.26 (9)	C4—C6—C9	120.5 (2)
O3W—Cd1—N1	92.22 (8)	N2—C7—C8	123.3 (3)
O4—Cd1—N1	95.29 (9)	N2—C7—H7A	118.3
N2ⁱ—Cd1—N1	175.86 (9)	C8—C7—H7A	118.3
O3W—Cd1—O5	83.51 (8)	C7—C8—C9	119.7 (3)
O4—Cd1—O5	54.23 (7)	C7—C8—H8A	120.2
N2ⁱ—Cd1—O5	103.67 (9)	C9—C8—H8A	120.2
N1—Cd1—O5	80.18 (9)	C8—C9—C10	117.5 (3)
O3W—Cd1—O3	84.81 (8)	C8—C9—C6	118.4 (3)
O4—Cd1—O3	139.62 (7)	C10—C9—C6	124.2 (3)
N2ⁱ—Cd1—O3	86.02 (9)	C9—C10—C11	118.9 (3)
N1—Cd1—O3	89.90 (9)	C9—C10—H10A	120.6
O5—Cd1—O3	164.34 (7)	C11—C10—H10A	120.6
O3W—Cd1—O2	138.18 (9)	N2—C11—C10	123.5 (3)
O4—Cd1—O2	87.04 (8)	N2—C11—H11A	118.3
N2ⁱ—Cd1—O2	93.99 (9)	C10—C11—H11A	118.3
N1—Cd1—O2	84.09 (8)	C14—O5—Cd1	91.75 (18)
O5—Cd1—O2	136.00 (7)	C12—O2—Cd1	92.67 (19)
O3—Cd1—O2	53.64 (7)	C12—O3—Cd1	92.80 (19)
O3W—Cd1—C14	109.10 (9)	C14—O4—Cd1	93.23 (18)
O4—Cd1—C14	27.19 (8)	O5—C14—O4	120.7 (3)
N2ⁱ—Cd1—C14	96.00 (9)	O5—C14—C15	120.0 (3)
N1—Cd1—C14	88.13 (9)	O4—C14—C15	119.3 (3)
O5—Cd1—C14	27.06 (8)	O5—C14—Cd1	61.19 (16)
O3—Cd1—C14	166.01 (8)	O4—C14—Cd1	59.58 (16)
O2—Cd1—C14	112.38 (8)	C15—C14—Cd1	176.2 (2)
C5—N1—C1	117.5 (2)	C14—C15—H15A	109.5
C5—N1—Cd1	122.83 (18)	C14—C15—H15B	109.5
C1—N1—Cd1	119.61 (19)	H15A—C15—H15B	109.5
C11—N2—C7	117.1 (2)	C14—C15—H15C	109.5
C11—N2—Cd1ⁱⁱ	122.53 (19)	H15A—C15—H15C	109.5
C7—N2—Cd1ⁱⁱ	119.83 (19)	H15B—C15—H15C	109.5
N1—C1—C2	122.9 (3)	O2—C12—O3	120.8 (3)
N1—C1—H1A	118.5	O2—C12—C13	120.3 (3)
C2—C1—H1A	118.5	O3—C12—C13	118.9 (3)
C1—C2—C3	119.8 (3)	C12—C13—H13A	109.5
C1—C2—H2A	120.1	C12—C13—H13B	109.5
C3—C2—H2A	120.1	H13A—C13—H13B	109.5
C2—C3—C4	118.1 (3)	C12—C13—H13C	109.5
C2—C3—H3A	120.9	H13A—C13—H13C	109.5
C4—C3—H3A	120.9	H13B—C13—H13C	109.5
C3—C4—C5	117.8 (3)	Cd1—O3W—H3WA	129.2
C3—C4—C6	123.5 (3)	Cd1—O3W—H3WB	130.0
C5—C4—C6	118.6 (2)	H3WA—O3W—H3WB	100.0
N1—C5—C4	123.9 (3)	H1WB—O1W—H1WA	120.0
N1—C5—H5A	118.1	H2WA—O2W—H2WB	113.1
C4—C5—H5A	118.1

O3W—Cd1—N1—C5	−12.4 (3)	O3W—Cd1—O2—C12	5.4 (2)
O4—Cd1—N1—C5	122.9 (3)	O4—Cd1—O2—C12	−172.26 (19)
N2ⁱ—Cd1—N1—C5	−88.0 (11)	N2ⁱ—Cd1—O2—C12	−84.20 (19)
O5—Cd1—N1—C5	70.6 (2)	N1—Cd1—O2—C12	92.11 (19)
O3—Cd1—N1—C5	−97.2 (3)	O5—Cd1—O2—C12	161.38 (17)
O2—Cd1—N1—C5	−150.6 (3)	O3—Cd1—O2—C12	−2.13 (17)
C14—Cd1—N1—C5	96.7 (3)	C14—Cd1—O2—C12	177.63 (18)
O3W—Cd1—N1—C1	168.4 (3)	O3W—Cd1—O3—C12	−172.87 (19)
O4—Cd1—N1—C1	−56.3 (3)	O4—Cd1—O3—C12	17.4 (2)
N2ⁱ—Cd1—N1—C1	92.7 (11)	N2ⁱ—Cd1—O3—C12	100.03 (19)
O5—Cd1—N1—C1	−108.6 (3)	N1—Cd1—O3—C12	−80.64 (19)
O3—Cd1—N1—C1	83.6 (3)	O5—Cd1—O3—C12	−131.0 (3)
O2—Cd1—N1—C1	30.1 (3)	O2—Cd1—O3—C12	2.10 (17)
C14—Cd1—N1—C1	−82.6 (3)	C14—Cd1—O3—C12	1.2 (4)
C5—N1—C1—C2	−0.4 (6)	O3W—Cd1—O4—C14	23.0 (2)
Cd1—N1—C1—C2	178.9 (4)	N2ⁱ—Cd1—O4—C14	106.73 (19)
N1—C1—C2—C3	1.8 (7)	N1—Cd1—O4—C14	−75.40 (19)
C1—C2—C3—C4	−1.5 (7)	O5—Cd1—O4—C14	−1.53 (16)
C2—C3—C4—C5	−0.1 (6)	O3—Cd1—O4—C14	−171.49 (16)
C2—C3—C4—C6	177.0 (4)	O2—Cd1—O4—C14	−159.18 (19)
C1—N1—C5—C4	−1.3 (5)	Cd1—O5—C14—O4	−2.7 (3)
Cd1—N1—C5—C4	179.4 (2)	Cd1—O5—C14—C15	175.8 (3)
C3—C4—C5—N1	1.6 (5)	Cd1—O4—C14—O5	2.8 (3)
C6—C4—C5—N1	−175.7 (3)	Cd1—O4—C14—C15	−175.8 (3)
C3—C4—C6—O1	−156.8 (4)	O3W—Cd1—C14—O5	19.8 (2)
C5—C4—C6—O1	20.3 (5)	O4—Cd1—C14—O5	−177.3 (3)
C3—C4—C6—C9	21.1 (5)	N2ⁱ—Cd1—C14—O5	108.46 (18)
C5—C4—C6—C9	−161.8 (3)	N1—Cd1—C14—O5	−71.88 (18)
C11—N2—C7—C8	1.5 (5)	O3—Cd1—C14—O5	−153.9 (3)
Cd1ⁱⁱ—N2—C7—C8	−170.5 (3)	O2—Cd1—C14—O5	−154.70 (17)
N2—C7—C8—C9	1.3 (5)	O3W—Cd1—C14—O4	−162.90 (17)
C7—C8—C9—C10	−3.2 (5)	N2ⁱ—Cd1—C14—O4	−74.26 (19)
C7—C8—C9—C6	176.7 (3)	N1—Cd1—C14—O4	105.40 (19)
O1—C6—C9—C8	33.5 (5)	O5—Cd1—C14—O4	177.3 (3)
C4—C6—C9—C8	−144.4 (3)	O3—Cd1—C14—O4	23.4 (4)
O1—C6—C9—C10	−146.6 (4)	O2—Cd1—C14—O4	22.6 (2)
C4—C6—C9—C10	35.5 (5)	O3W—Cd1—C14—C15	−89 (4)
C8—C9—C10—C11	2.5 (5)	O4—Cd1—C14—C15	74 (4)
C6—C9—C10—C11	−177.4 (3)	N2ⁱ—Cd1—C14—C15	−1 (4)
C7—N2—C11—C10	−2.2 (5)	N1—Cd1—C14—C15	179 (100)
Cd1ⁱⁱ—N2—C11—C10	169.5 (3)	O5—Cd1—C14—C15	−109 (4)
C9—C10—C11—N2	0.3 (5)	O3—Cd1—C14—C15	97 (4)
O3W—Cd1—O5—C14	−161.18 (19)	O2—Cd1—C14—C15	96 (4)
O4—Cd1—O5—C14	1.54 (17)	Cd1—O2—C12—O3	3.8 (3)
N2ⁱ—Cd1—O5—C14	−76.13 (19)	Cd1—O2—C12—C13	−175.3 (3)
N1—Cd1—O5—C14	105.42 (18)	Cd1—O3—C12—O2	−3.8 (3)
O3—Cd1—O5—C14	156.8 (2)	Cd1—O3—C12—C13	175.3 (3)
O2—Cd1—O5—C14	34.7 (2)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O4	0.89	2.06	2.773 (2)	136
O1W—H1WB···O2w	0.89	2.00	2.834 (3)	155
O2W—H2WA···O2	0.89	1.93	2.811 (4)	173
O2W—H2WB···O1wⁱⁱⁱ	0.89	1.95	2.803 (2)	162
O3W—H3WA···O5^iv	0.89	1.80	2.679 (2)	172
O3W—H3WB···O3^v	0.89	1.81	2.693 (3)	170

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

Experimental details

Crystal data
Chemical formula	[Cd(C₂H₃O₂)₂(C₁₁H₈N₂O)(H₂O)]·2H₂O
M_r	468.73
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	8.545 (2), 10.699 (3), 11.215 (3)
α, β, γ (°)	76.903 (5), 87.833 (5), 77.160 (5)
V (Å³)	973.5 (5)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.16
Crystal size (mm)	0.38 × 0.20 × 0.18

Data collection
Diffractometer	Bruker SMART APEXII CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2007)
T_min, T_max	0.840, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	6828, 4747, 4041
R_int	0.023
(sin θ/λ)_max (Å⁻¹)	0.670

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.033, 0.084, 1.05
No. of reflections	4747
No. of parameters	235
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.55, −0.33

Computer programs: APEX2 (Bruker, 2007), APEX2 and SAINT (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O4	0.89	2.06	2.773 (2)	136
O1W—H1WB···O2w	0.89	2.00	2.834 (3)	155
O2W—H2WA···O2	0.89	1.93	2.811 (4)	173
O2W—H2WB···O1wⁱ	0.89	1.95	2.803 (2)	162
O3W—H3WA···O5ⁱⁱ	0.89	1.80	2.679 (2)	172
O3W—H3WB···O3ⁱⁱⁱ	0.89	1.81	2.693 (3)	170

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

Acknowledgements

The authors are grateful to the State Key Laboratory of Structural Chemistry in China (ref. No. 20110001) and the Natural Science Foundation of Beijing Municipality (grant No. 2122011) for financial support.

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