catena-Poly[[aqua­(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-di­carboxyl­ato]

Hu, H.

doi:10.1107/S1600536808041913

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 1| January 2009| Page m90

doi:10.1107/S1600536808041913

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catena-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-dicarboxylato]

Hongping Hu ^a ^*

^aCollege of Science, North University of China, Taiyuan, Shanxi. 030051, People's Republic of China
^*Correspondence e-mail: huhongping@nuc.edu.cn

(Received 11 November 2008; accepted 10 December 2008; online 17 December 2008)

The title compound, [Cd(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)]_n, is a new coordination polymer of benzene-1,4-dicarboxylate with cadmium(II) and 1,10-phenanthroline. The Cd^II ion is coordinated by two N atoms from the 1,10-phenanthroline molecule, three O atoms from two crystallographically independent benzene-1,4-dicarboxylate ligands and the O atom of a coordinated water molecule, forming a heavily distorted octahedron. The 1,10-phenanthroline ligand is approximately planar within 0.073 (4) Å. The two different benzene-1,4-dicarboxylate ligands each coordinate to two Cd^II ions in bidentate and monodentate modes, forming an infinite zigzag chain. Adjacent chains are packed tightly by strong π–π interactions [centroid–centroid distances = 3.851 (2) and 3.859 (2) Å] between the aromatic rings of the benzene-1,4-dicarboxylate ligand and the 1,10-phenanthroline of a neighboring chain, forming a sheet parallel to (011). Different sheets are linked together via O—H⋯O hydrogen bonds between the coordinated water molecules and the O atoms of the carboxylate groups, forming a three-dimensional network.

Related literature

For related literature, see: Go et al. (2004 ); Sun et al. (2001 ).

Experimental

Crystal data

[Cd(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)]
M_r = 474.74
Triclinic, $[P \overline 1]$
a = 9.1831 (5) Å
b = 9.6550 (6) Å
c = 11.3600 (7) Å
α = 104.6310 (8)°
β = 104.0390 (9)°
γ = 101.8920 (7)°
V = 906.28 (9) Å³
Z = 2
Mo Kα radiation
μ = 1.24 mm⁻¹
T = 298 (2) K
0.10 × 0.08 × 0.04 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.888, T_max = 0.952
5387 measured reflections
3939 independent reflections
3428 reflections with I > 2σ(I)
R_int = 0.018

Refinement

R[F² > 2σ(F²)] = 0.033
wR(F²) = 0.081
S = 1.07
3939 reflections
261 parameters
H atoms treated by a mixture of independent and constrained refinement
Δρ_max = 0.44 e Å⁻³
Δρ_min = −0.49 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5A⋯O1ⁱ	0.81 (4)	1.91 (4)	2.697 (4)	163 (4)
O5—H5B⋯O4ⁱⁱ	0.75 (4)	2.07 (4)	2.782 (4)	159 (4)
Symmetry codes: (i) -x+2, -y, -z+1; (ii) -x+2, -y+1, -z+1.

Data collection: SMART (Bruker, 2007 ); cell refinement: SAINT-Plus (Bruker, 2007); data reduction: SAINT-Plus; 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/S1600536808041913/ez2152sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808041913/ez2152Isup2.hkl

checkCIF report

Comment top

The title compound (I) was obtained by chance when the synthesis of its polymorph RAMJAQ (Sun et al., 2001) was repeated for a fluorescence study. A single-crystal suitable for X-ray diffraction of I was crystallized from an H₂O-EtOH (1:1) solvent mixture at room temperature.

The Cd^II ion is coordinated by two N atoms from the 1,10-phenanthroline, three O atoms from two crystallographically independent benzene-1,4-dicarboxylate ligands, and one O atom of a water molecule (Fig. 1). The 1,10-phenanthroline ligand is approximately planar, the maximum deviation of the C10 atom from the mean plane being 0.073 (4) Å. The geometries of the two crystallographically independent benzene-1,4-dicarboxylate ligands in (I) are similar to those observed by Go et al. (2004). The two different benzene-1,4-dicarboxylate ligands each coordinate to two Cd^II ions in chelate bidentate and monodentate modes, respectively, forming an infinite zigzag chain. All the bond distances and bond angles in the ligand are comparable to those values in its polymorph (Sun et al., 2001). Adjacent chains are packed tightly by strong π-π interactions between the aromatic rings of the 1,10-phenanthroline and benzene-1,4-dicarboxylate ligands to form a sheet along the (011) direction. Strong π-π interactions between the aromatic rings are indicated by the short distance between C2 and C12 of 3.580 (6) Å. Different sheets are linked together though hydrogen bonds (Table 1) between coordinated the water molecules and O atoms of the carboxylate groups to form a three-dimensional network (Fig. 2).

Related literature top

For related literature, see: Go et al. (2004); Sun et al. (2001).

Experimental top

Cd(NO₃)₂.4H₂O (0.5 mmol, 154 mg), benzene-1,4-dicarboxylate acid (0.5 mmol, 84 mg), and 1,10-phenanthroline (0.5 mmol 90 mg) were added into 30 ml of the mixed solvent water and EtOH (1:1). The mixture was stirred at room temperature for 30 minutes and the pH value was adjusted to 7 by 1M NaOH to get a clear solution. The solution was allowed to evaporate in the air. Plate crystals of the title compound were obtained after 2 days. The crystals were filtered, washed by cold MeOH and dried in air. Crystals of (I) suitable for single-crystal X-ray diffraction were selected directly from the sample as prepared.

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SMART (Bruker, 2007); data reduction: SAINT-Plus (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).

Figures top

	Fig. 1. Molecular structure showing 50% probability displacement ellipsoids. Atoms marked with A and B are at the symmetry positions of (1 - x, -y, 1 - z) and (2 - x, 1 - y, -z), respectively.
	Fig. 2. Packing diagram viewed down the b axis, The hydrogen bonds are indicated in dotted line.

catena-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-µ-benzene-1,4- dicarboxylato] top

Crystal data top

[Cd(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)]	Z = 2
M_r = 474.74	F(000) = 472
Triclinic, P1	D_x = 1.74 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.1831 (5) Å	Cell parameters from 2096 reflections
b = 9.6550 (6) Å	θ = 2.6–26.7°
c = 11.3600 (7) Å	µ = 1.24 mm⁻¹
α = 104.6310 (8)°	T = 298 K
β = 104.0390 (9)°	Plate, colourless
γ = 101.8920 (7)°	0.10 × 0.08 × 0.04 mm
V = 906.28 (9) Å³

Data collection top

Bruker SMART CCD area-detector diffractometer	3939 independent reflections
Radiation source: fine-focus sealed tube	3428 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.018
ϕ and ω scans	θ_max = 27.5°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→11
T_min = 0.888, T_max = 0.952	k = −11→12
5387 measured reflections	l = −14→13

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) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ²(F_o²) + (0.0384P)² + 0.2384P] where P = (F_o² + 2F_c²)/3
3939 reflections	(Δ/σ)_max < 0.001
261 parameters	Δρ_max = 0.44 e Å⁻³
0 restraints	Δρ_min = −0.49 e Å⁻³

Crystal data top

[Cd(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)]	γ = 101.8920 (7)°
M_r = 474.74	V = 906.28 (9) Å³
Triclinic, P1	Z = 2
a = 9.1831 (5) Å	Mo Kα radiation
b = 9.6550 (6) Å	µ = 1.24 mm⁻¹
c = 11.3600 (7) Å	T = 298 K
α = 104.6310 (8)°	0.10 × 0.08 × 0.04 mm
β = 104.0390 (9)°

Data collection top

Bruker SMART CCD area-detector diffractometer	3939 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3428 reflections with I > 2σ(I)
T_min = 0.888, T_max = 0.952	R_int = 0.018
5387 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.033	0 restraints
wR(F²) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	Δρ_max = 0.44 e Å⁻³
3939 reflections	Δρ_min = −0.49 e Å⁻³
261 parameters

Special details top

Experimental. all of H atoms on water molecules were located on intermediate 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.

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

	x	y	z	U_iso*/U_eq
Cd1	0.95793 (3)	0.18405 (3)	0.35302 (2)	0.02519 (9)
O1	1.0863 (3)	−0.0176 (3)	0.3642 (3)	0.0414 (6)
O2	1.2261 (3)	0.2183 (3)	0.4339 (3)	0.0405 (6)
O3	0.9956 (3)	0.2355 (3)	0.1778 (2)	0.0359 (6)
O4	1.0395 (3)	0.4563 (3)	0.3186 (2)	0.0391 (6)
O5	0.9890 (4)	0.2639 (4)	0.5669 (3)	0.0405 (7)
N1	0.7280 (3)	0.2663 (3)	0.3305 (3)	0.0303 (6)
N2	0.7334 (3)	−0.0205 (3)	0.2344 (3)	0.0325 (7)
C1	1.2161 (4)	0.0827 (4)	0.4162 (3)	0.0309 (8)
C2	1.3631 (4)	0.0395 (4)	0.4593 (3)	0.0301 (7)
C3	1.4937 (4)	0.1431 (4)	0.5520 (4)	0.0380 (9)
H3	1.4903	0.2399	0.5871	0.046*
C4	1.3706 (4)	−0.1043 (4)	0.4069 (4)	0.0374 (9)
H4	1.2838	−0.1749	0.3439	0.045*
C5	1.0181 (4)	0.3738 (4)	0.2075 (3)	0.0300 (7)
C6	1.0122 (4)	0.4413 (4)	0.1011 (3)	0.0291 (7)
C7	1.0364 (5)	0.3674 (4)	−0.0097 (3)	0.0373 (9)
H7	1.0609	0.2775	−0.0170	0.045*
C8	0.9751 (5)	0.5750 (4)	0.1105 (4)	0.0398 (9)
H8	0.9580	0.6262	0.1847	0.048*
C9	0.7232 (5)	0.4041 (4)	0.3839 (4)	0.0401 (9)
H9	0.8158	0.4753	0.4379	0.048*
C10	0.5850 (5)	0.4462 (5)	0.3622 (4)	0.0499 (11)
H10	0.5859	0.5431	0.4027	0.060*
C11	0.4501 (5)	0.3451 (5)	0.2821 (4)	0.0499 (11)
H11	0.3579	0.3728	0.2663	0.060*
C12	0.4487 (4)	0.1981 (4)	0.2224 (4)	0.0362 (8)
C13	0.3116 (4)	0.0852 (5)	0.1363 (4)	0.0475 (10)
H13	0.2174	0.1088	0.1161	0.057*
C14	0.3154 (4)	−0.0539 (5)	0.0839 (4)	0.0476 (10)
H14	0.2250	−0.1247	0.0258	0.057*
C15	0.4574 (4)	−0.0949 (4)	0.1162 (4)	0.0418 (9)
C16	0.4649 (5)	−0.2426 (5)	0.0711 (5)	0.0592 (13)
H16	0.3758	−0.3178	0.0162	0.071*
C17	0.6024 (6)	−0.2744 (5)	0.1081 (6)	0.0740 (17)
H17	0.6083	−0.3716	0.0795	0.089*
C18	0.7343 (5)	−0.1603 (4)	0.1893 (4)	0.0507 (11)
H18	0.8282	−0.1835	0.2131	0.061*
C19	0.5959 (4)	0.0121 (4)	0.1992 (3)	0.0295 (7)
C20	0.5924 (4)	0.1633 (4)	0.2516 (3)	0.0274 (7)
H5A	0.958 (5)	0.200 (4)	0.596 (4)	0.032 (11)*
H5B	0.960 (5)	0.327 (4)	0.596 (4)	0.035 (13)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cd1	0.02248 (13)	0.02768 (14)	0.02752 (14)	0.01040 (9)	0.00638 (9)	0.01107 (10)
O1	0.0258 (13)	0.0428 (15)	0.0577 (17)	0.0128 (12)	0.0060 (12)	0.0240 (13)
O2	0.0316 (14)	0.0378 (15)	0.0560 (17)	0.0191 (12)	0.0097 (12)	0.0180 (13)
O3	0.0457 (15)	0.0339 (14)	0.0333 (13)	0.0135 (12)	0.0120 (12)	0.0178 (11)
O4	0.0536 (17)	0.0383 (14)	0.0279 (13)	0.0153 (13)	0.0120 (12)	0.0136 (11)
O5	0.0595 (19)	0.0346 (16)	0.0337 (15)	0.0177 (15)	0.0206 (14)	0.0124 (13)
N1	0.0245 (15)	0.0288 (15)	0.0336 (15)	0.0099 (12)	0.0050 (12)	0.0054 (13)
N2	0.0275 (15)	0.0264 (15)	0.0388 (16)	0.0091 (12)	0.0055 (13)	0.0058 (13)
C1	0.0243 (17)	0.045 (2)	0.0348 (18)	0.0181 (16)	0.0120 (15)	0.0218 (16)
C2	0.0251 (17)	0.0342 (19)	0.0364 (19)	0.0156 (15)	0.0090 (15)	0.0151 (15)
C3	0.0314 (19)	0.0314 (19)	0.049 (2)	0.0189 (16)	0.0052 (17)	0.0081 (17)
C4	0.0283 (19)	0.0334 (19)	0.043 (2)	0.0106 (16)	0.0010 (16)	0.0080 (16)
C5	0.0274 (17)	0.0364 (19)	0.0305 (18)	0.0120 (15)	0.0090 (14)	0.0154 (15)
C6	0.0308 (18)	0.0300 (18)	0.0267 (17)	0.0109 (15)	0.0066 (14)	0.0102 (14)
C7	0.056 (2)	0.0310 (19)	0.0315 (19)	0.0223 (18)	0.0147 (17)	0.0124 (15)
C8	0.057 (3)	0.041 (2)	0.0315 (19)	0.0259 (19)	0.0199 (18)	0.0137 (16)
C9	0.035 (2)	0.0285 (19)	0.050 (2)	0.0104 (16)	0.0091 (18)	0.0039 (17)
C10	0.047 (2)	0.034 (2)	0.070 (3)	0.0220 (19)	0.019 (2)	0.010 (2)
C11	0.035 (2)	0.051 (3)	0.069 (3)	0.024 (2)	0.015 (2)	0.019 (2)
C12	0.0273 (18)	0.040 (2)	0.042 (2)	0.0138 (16)	0.0068 (16)	0.0136 (17)
C13	0.0243 (19)	0.059 (3)	0.052 (2)	0.0127 (19)	0.0004 (18)	0.017 (2)
C14	0.0206 (18)	0.053 (3)	0.049 (2)	−0.0023 (17)	−0.0048 (17)	0.009 (2)
C15	0.032 (2)	0.043 (2)	0.041 (2)	0.0043 (17)	0.0055 (17)	0.0069 (18)
C16	0.041 (2)	0.040 (2)	0.067 (3)	−0.002 (2)	−0.002 (2)	−0.005 (2)
C17	0.058 (3)	0.030 (2)	0.101 (4)	0.011 (2)	−0.003 (3)	−0.008 (2)
C18	0.039 (2)	0.034 (2)	0.067 (3)	0.0129 (18)	0.004 (2)	0.005 (2)
C19	0.0256 (17)	0.0290 (18)	0.0283 (17)	0.0054 (14)	0.0030 (14)	0.0071 (14)
C20	0.0234 (16)	0.0320 (18)	0.0273 (17)	0.0091 (14)	0.0065 (13)	0.0104 (14)

Geometric parameters (Å, º) top

Cd1—O3	2.256 (2)	C6—C8	1.387 (5)
Cd1—O5	2.281 (3)	C7—C8ⁱⁱ	1.385 (5)
Cd1—O2	2.330 (2)	C7—H7	0.9300
Cd1—N2	2.366 (3)	C8—C7ⁱⁱ	1.386 (5)
Cd1—N1	2.384 (3)	C8—H8	0.9300
Cd1—O1	2.489 (2)	C9—C10	1.396 (5)
O1—C1	1.265 (4)	C9—H9	0.9300
O2—C1	1.253 (4)	C10—C11	1.349 (6)
O3—C5	1.251 (4)	C10—H10	0.9300
O4—C5	1.255 (4)	C11—C12	1.406 (5)
O5—H5A	0.81 (4)	C11—H11	0.9300
O5—H5B	0.75 (4)	C12—C20	1.411 (5)
N1—C9	1.330 (4)	C12—C13	1.424 (5)
N1—C20	1.357 (4)	C13—C14	1.336 (6)
N2—C18	1.320 (5)	C13—H13	0.9300
N2—C19	1.354 (4)	C14—C15	1.430 (5)
C1—C2	1.501 (4)	C14—H14	0.9300
C2—C3	1.382 (5)	C15—C19	1.400 (5)
C2—C4	1.389 (5)	C15—C16	1.410 (6)
C3—C4ⁱ	1.382 (5)	C16—C17	1.354 (6)
C3—H3	0.9300	C16—H16	0.9300
C4—C3ⁱ	1.382 (5)	C17—C18	1.388 (6)
C4—H4	0.9300	C17—H17	0.9300
C5—C6	1.507 (5)	C18—H18	0.9300
C6—C7	1.374 (5)	C19—C20	1.441 (5)

O3—Cd1—O5	149.20 (11)	C8—C6—C5	120.8 (3)
O3—Cd1—O2	89.18 (9)	C6—C7—C8ⁱⁱ	121.0 (3)
O5—Cd1—O2	80.46 (10)	C6—C7—H7	119.5
O3—Cd1—N2	93.93 (10)	C8ⁱⁱ—C7—H7	119.5
O5—Cd1—N2	113.58 (11)	C7ⁱⁱ—C8—C6	120.1 (3)
O2—Cd1—N2	136.37 (9)	C7ⁱⁱ—C8—H8	119.9
O3—Cd1—N1	92.49 (10)	C6—C8—H8	119.9
O5—Cd1—N1	84.71 (10)	N1—C9—C10	122.7 (4)
O2—Cd1—N1	153.45 (10)	N1—C9—H9	118.6
N2—Cd1—N1	69.96 (9)	C10—C9—H9	118.6
O3—Cd1—O1	102.64 (9)	C11—C10—C9	119.5 (4)
O5—Cd1—O1	94.69 (10)	C11—C10—H10	120.3
O2—Cd1—O1	54.27 (9)	C9—C10—H10	120.3
N2—Cd1—O1	82.74 (9)	C10—C11—C12	120.2 (4)
N1—Cd1—O1	149.65 (9)	C10—C11—H11	119.9
C1—O1—Cd1	88.0 (2)	C12—C11—H11	119.9
C1—O2—Cd1	95.7 (2)	C11—C12—C20	117.0 (3)
C5—O3—Cd1	103.3 (2)	C11—C12—C13	123.6 (3)
Cd1—O5—H5A	116 (3)	C20—C12—C13	119.4 (3)
Cd1—O5—H5B	122 (3)	C14—C13—C12	121.4 (4)
H5A—O5—H5B	104 (4)	C14—C13—H13	119.3
C9—N1—C20	118.2 (3)	C12—C13—H13	119.3
C9—N1—Cd1	125.8 (2)	C13—C14—C15	120.6 (4)
C20—N1—Cd1	116.0 (2)	C13—C14—H14	119.7
C18—N2—C19	117.8 (3)	C15—C14—H14	119.7
C18—N2—Cd1	125.2 (3)	C19—C15—C16	116.9 (4)
C19—N2—Cd1	116.6 (2)	C19—C15—C14	120.3 (4)
O2—C1—O1	122.0 (3)	C16—C15—C14	122.8 (4)
O2—C1—C2	118.5 (3)	C17—C16—C15	119.8 (4)
O1—C1—C2	119.5 (3)	C17—C16—H16	120.1
C3—C2—C4	118.9 (3)	C15—C16—H16	120.1
C3—C2—C1	120.2 (3)	C16—C17—C18	119.2 (4)
C4—C2—C1	120.9 (3)	C16—C17—H17	120.4
C2—C3—C4ⁱ	120.7 (3)	C18—C17—H17	120.4
C2—C3—H3	119.6	N2—C18—C17	123.4 (4)
C4ⁱ—C3—H3	119.6	N2—C18—H18	118.3
C3ⁱ—C4—C2	120.3 (3)	C17—C18—H18	118.3
C3ⁱ—C4—H4	119.8	N2—C19—C15	122.9 (3)
C2—C4—H4	119.8	N2—C19—C20	118.2 (3)
O3—C5—O4	123.6 (3)	C15—C19—C20	118.9 (3)
O3—C5—C6	117.0 (3)	N1—C20—C12	122.4 (3)
O4—C5—C6	119.3 (3)	N1—C20—C19	118.2 (3)
C7—C6—C8	118.9 (3)	C12—C20—C19	119.3 (3)
C7—C6—C5	120.3 (3)

O3—Cd1—O1—C1	80.9 (2)	Cd1—C1—C2—C3	−7 (3)
O5—Cd1—O1—C1	−73.5 (2)	O2—C1—C2—C4	−158.3 (4)
O2—Cd1—O1—C1	1.20 (19)	O1—C1—C2—C4	22.1 (5)
N2—Cd1—O1—C1	173.3 (2)	Cd1—C1—C2—C4	173 (3)
N1—Cd1—O1—C1	−161.0 (2)	C4—C2—C3—C4ⁱ	−0.6 (6)
O3—Cd1—O2—C1	−107.5 (2)	C1—C2—C3—C4ⁱ	179.6 (3)
O5—Cd1—O2—C1	101.7 (2)	C3—C2—C4—C3ⁱ	0.6 (6)
N2—Cd1—O2—C1	−12.6 (3)	C1—C2—C4—C3ⁱ	−179.6 (3)
N1—Cd1—O2—C1	158.6 (2)	Cd1—O3—C5—O4	10.6 (4)
O1—Cd1—O2—C1	−1.2 (2)	Cd1—O3—C5—C6	−166.9 (2)
O5—Cd1—O3—C5	−20.9 (3)	O3—C5—C6—C7	−22.1 (5)
O2—Cd1—O3—C5	−90.5 (2)	O4—C5—C6—C7	160.3 (3)
N2—Cd1—O3—C5	133.0 (2)	O3—C5—C6—C8	154.9 (4)
N1—Cd1—O3—C5	62.9 (2)	O4—C5—C6—C8	−22.7 (5)
O1—Cd1—O3—C5	−143.6 (2)	C8—C6—C7—C8ⁱⁱ	0.2 (7)
C1—Cd1—O3—C5	−116.4 (2)	C5—C6—C7—C8ⁱⁱ	177.3 (4)
O3—Cd1—N1—C9	−91.3 (3)	C7—C6—C8—C7ⁱⁱ	−0.2 (7)
O5—Cd1—N1—C9	57.9 (3)	C5—C6—C8—C7ⁱⁱ	−177.2 (3)
O2—Cd1—N1—C9	1.8 (4)	C20—N1—C9—C10	0.2 (6)
N2—Cd1—N1—C9	175.4 (3)	Cd1—N1—C9—C10	177.2 (3)
O1—Cd1—N1—C9	148.2 (3)	N1—C9—C10—C11	−1.3 (7)
C1—Cd1—N1—C9	84.5 (7)	C9—C10—C11—C12	0.9 (7)
O3—Cd1—N1—C20	85.8 (2)	C10—C11—C12—C20	0.6 (6)
O5—Cd1—N1—C20	−125.0 (2)	C10—C11—C12—C13	−179.7 (4)
O2—Cd1—N1—C20	178.9 (2)	C11—C12—C13—C14	−178.6 (4)
N2—Cd1—N1—C20	−7.5 (2)	C20—C12—C13—C14	1.0 (6)
O1—Cd1—N1—C20	−34.7 (3)	C12—C13—C14—C15	2.0 (7)
C1—Cd1—N1—C20	−98.4 (6)	C13—C14—C15—C19	−2.7 (7)
O3—Cd1—N2—C18	90.0 (3)	C13—C14—C15—C16	175.1 (5)
O5—Cd1—N2—C18	−104.2 (3)	C19—C15—C16—C17	−0.4 (7)
O2—Cd1—N2—C18	−2.9 (4)	C14—C15—C16—C17	−178.3 (5)
N1—Cd1—N2—C18	−178.7 (4)	C15—C16—C17—C18	−0.6 (9)
O1—Cd1—N2—C18	−12.2 (3)	C19—N2—C18—C17	0.1 (7)
C1—Cd1—N2—C18	−8.9 (4)	Cd1—N2—C18—C17	−172.5 (4)
O3—Cd1—N2—C19	−82.7 (3)	C16—C17—C18—N2	0.8 (9)
O5—Cd1—N2—C19	83.1 (3)	C18—N2—C19—C15	−1.2 (6)
O2—Cd1—N2—C19	−175.6 (2)	Cd1—N2—C19—C15	172.1 (3)
N1—Cd1—N2—C19	8.6 (2)	C18—N2—C19—C20	177.8 (4)
O1—Cd1—N2—C19	175.1 (3)	Cd1—N2—C19—C20	−9.0 (4)
C1—Cd1—N2—C19	178.4 (2)	C16—C15—C19—N2	1.3 (6)
Cd1—O2—C1—O1	2.3 (4)	C14—C15—C19—N2	179.2 (4)
Cd1—O2—C1—C2	−177.3 (3)	C16—C15—C19—C20	−177.6 (4)
Cd1—O1—C1—O2	−2.1 (3)	C14—C15—C19—C20	0.3 (6)
Cd1—O1—C1—C2	177.5 (3)	C9—N1—C20—C12	1.5 (5)
O3—Cd1—C1—O2	74.0 (2)	Cd1—N1—C20—C12	−175.9 (3)
O5—Cd1—C1—O2	−75.3 (2)	C9—N1—C20—C19	−176.7 (3)
N2—Cd1—C1—O2	170.8 (2)	Cd1—N1—C20—C19	6.0 (4)
N1—Cd1—C1—O2	−101.9 (6)	C11—C12—C20—N1	−1.9 (5)
O1—Cd1—C1—O2	177.8 (3)	C13—C12—C20—N1	178.5 (3)
O3—Cd1—C1—O1	−103.9 (2)	C11—C12—C20—C19	176.3 (3)
O5—Cd1—C1—O1	106.8 (2)	C13—C12—C20—C19	−3.4 (5)
O2—Cd1—C1—O1	−177.8 (3)	N2—C19—C20—N1	1.9 (5)
N2—Cd1—C1—O1	−7.1 (2)	C15—C19—C20—N1	−179.1 (3)
N1—Cd1—C1—O1	80.3 (6)	N2—C19—C20—C12	−176.3 (3)
O2—C1—C2—C3	21.6 (5)	C15—C19—C20—C12	2.7 (5)
O1—C1—C2—C3	−158.0 (4)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O1ⁱⁱⁱ	0.81 (4)	1.91 (4)	2.697 (4)	163 (4)
O5—H5B···O4^iv	0.75 (4)	2.07 (4)	2.782 (4)	159 (4)

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

Experimental details

Crystal data
Chemical formula	[Cd(C₈H₄O₄)(C₁₂H₈N₂)(H₂O)]
M_r	474.74
Crystal system, space group	Triclinic, P1
Temperature (K)	298
a, b, c (Å)	9.1831 (5), 9.6550 (6), 11.3600 (7)
α, β, γ (°)	104.6310 (8), 104.0390 (9), 101.8920 (7)
V (Å³)	906.28 (9)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.24
Crystal size (mm)	0.10 × 0.08 × 0.04

Data collection
Diffractometer	Bruker SMART CCD area-detector diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.888, 0.952
No. of measured, independent and observed [I > 2σ(I)] reflections	5387, 3939, 3428
R_int	0.018
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.033, 0.081, 1.07
No. of reflections	3939
No. of parameters	261
H-atom treatment	H atoms treated by a mixture of independent and constrained refinement
Δρ_max, Δρ_min (e Å⁻³)	0.44, −0.49

Computer programs: SMART (Bruker, 2007), SAINT-Plus (Bruker, 2007), 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
O5—H5A···O1ⁱ	0.81 (4)	1.91 (4)	2.697 (4)	163 (4)
O5—H5B···O4ⁱⁱ	0.75 (4)	2.07 (4)	2.782 (4)	159 (4)

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

References

Bruker (2007). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin,USA. Google Scholar
Go, Y., Wang, X., Anokhina, E. V. & Jacobson, A. J. (2004). Inorg. Chem. 43, 5360–5367. Web of Science CSD CrossRef PubMed CAS 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
Sun, D., Cao, R., Liang, Y., Shi, Q., Su, W. & Hong, M. (2001). J. Chem. Soc. Dalton Trans. pp. 2335–2340. Web of Science CSD CrossRef Google Scholar

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Volume 65| Part 1| January 2009| Page m90

doi:10.1107/S1600536808041913

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catena-Poly[[aqua­(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-di­carboxyl­ato]

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Experimental

Crystal data

Data collection

Refinement

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References

metal-organic compounds

catena-Poly[[aqua(1,10-phenanthroline)cadmium(II)]-μ-benzene-1,4-dicarboxylato]