Crystal structure of catena-poly[[di-aqua-cadmium(II)]-μ-3,3'-(1,3-phenyl-ene)diacrylato].

In the crystal of the title polymeric complex, [Cd(C12H8O4)(H2O)2] n , the Cd(II) cation, located on a twofold rotation axis, is coordinated by two water mol-ecules and chelated by two phenyl-enediacrylate anions (mpda) in a distorted octa-hedral geometry. The mpda anions bridge the Cd(II) cations, forming helical chains propagating along the c-axis direction. The mpba anion has twofold symmetry with two benzene C atoms located on the twofold rotation axis. In the crystal, O-H⋯O hydrogen bonds link the polymeric helical chains into a three-dimensional supra-molecular architecture.

Related literature

For V-shaped metal complexes coordinated by the phenyl­enediacrylate anion, see: Liu et al. (2013 ▸). For related metal-organic coordination polymers with an m-phenyl­enedi­carboxyl­ate ligand, see: Yang et al. (2014 ▸).

Experimental

Crystal data

[Cd(C12H8O4)(H2O)2]

M = 364.62

Orthorhombic,

a = 5.3145 (12) Å

b = 11.991 (3) Å

c = 19.767 (5) Å

V = 1259.7 (5) Å3

Z = 4

Mo Kα radiation

μ = 1.75 mm−1

T = 293 K

0.35 × 0.32 × 0.25 mm

Data collection

Bruker SMART APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2008 ▸) T min = 0.59, T max = 0.68

3205 measured reflections

1107 independent reflections

950 reflections with I > 2σ(I)

R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.039

wR(F 2) = 0.155

S = 1.08

1107 reflections

96 parameters

2 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.93 e Å−3

Δρmin = −0.64 e Å−3

Absolute structure: Flack (1983 ▸), 1035 Friedel pairs

Absolute structure parameter: 0.07 (19)

Data collection: APEX2 (Bruker, 2008 ▸); cell refinement: SAINT (Bruker, 2008 ▸); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▸); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▸); molecular graphics: DIAMOND (Brandenburg, 2008 ▸)); software used to prepare material for publication: PLATON (Spek, 2009 ▸).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S2056989015005411/xu5838sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989015005411/xu5838Isup2.hkl

Click here for additional data file.

II 1 x y z x y z . DOI: 10.1107/S2056989015005411/xu5838fig1.tif

Part of the crystal structure of the mpda ligand and CdII centres in (1), showing the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. [Symmetry codes: (i) x, −y + 2, −z + 2; (ii) −x + 2, y, −z + ].

CCDC reference: 1054223

Additional supporting information: crystallographic information; 3D view; checkCIF report

[Cd(C12H8O4)(H2O)2]	F(000) = 720
Mr = 364.62	Dx = 1.922 Mg m−3
Orthorhombic, C2221	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2c 2	Cell parameters from 1107 reflections
a = 5.3145 (12) Å	θ = 2.0–25.0°
b = 11.991 (3) Å	µ = 1.75 mm−1
c = 19.767 (5) Å	T = 293 K
V = 1259.7 (5) Å3	Block, colorless
Z = 4	0.35 × 0.32 × 0.25 mm

Bruker SMART APEXII CCD diffractometer	1107 independent reflections
Radiation source: fine-focus sealed tube	950 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.036
ω scans	θmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −5→6
Tmin = 0.59, Tmax = 0.68	k = −13→14
3205 measured reflections	l = −19→23

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)] = 0.039	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.155	w = 1/[σ2(Fo2) + (0.1P)2 + 7.5572P] where P = (Fo2 + 2Fc2)/3
S = 1.08	(Δ/σ)max < 0.001
1107 reflections	Δρmax = 0.93 e Å−3
96 parameters	Δρmin = −0.64 e Å−3
2 restraints	Absolute structure: Flack (1983), 1035 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.07 (19)

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	−0.00336 (16)	1.0000	1.0000	0.0311 (3)
O1	0.2947 (11)	0.9898 (5)	0.9139 (3)	0.0332 (13)
O2	0.1598 (11)	0.8310 (5)	0.9546 (3)	0.0335 (14)
O3W	−0.2906 (13)	0.8960 (5)	1.0493 (4)	0.0438 (18)
C1	0.307 (2)	0.8841 (8)	0.9156 (4)	0.040 (2)
C2	0.4734 (19)	0.8224 (7)	0.8726 (5)	0.039 (2)
H2	0.4462	0.7460	0.8689	0.046*
C3	0.6643 (18)	0.8655 (8)	0.8375 (4)	0.0329 (19)
H3	0.6894	0.9420	0.8411	0.040*
C4	0.8387 (19)	0.8040 (7)	0.7936 (4)	0.0297 (19)
C5	0.848 (2)	0.6888 (8)	0.7930 (5)	0.041 (2)
H5	0.7472	0.6494	0.8231	0.049*
C6	1.0000	0.6307 (10)	0.7500	0.042 (3)
H6	1.0000	0.5531	0.7500	0.050*
C7	1.0000	0.8616 (10)	0.7500	0.033 (3)
H7	1.0000	0.9392	0.7500	0.039*
H1A	−0.436 (7)	0.917 (7)	1.062 (4)	0.02 (2)*
H1B	−0.288 (15)	0.826 (2)	1.056 (4)	0.01 (2)*

	U11	U22	U33	U12	U13	U23
Cd1	0.0265 (5)	0.0292 (5)	0.0377 (5)	0.000	0.000	−0.0032 (3)
O1	0.029 (3)	0.024 (3)	0.046 (3)	−0.001 (3)	0.007 (3)	−0.001 (3)
O2	0.012 (3)	0.027 (3)	0.062 (4)	−0.006 (3)	0.013 (3)	−0.004 (3)
O3W	0.024 (4)	0.028 (3)	0.079 (5)	−0.002 (3)	0.015 (4)	0.001 (4)
C1	0.053 (6)	0.040 (5)	0.027 (4)	−0.009 (5)	0.000 (5)	−0.009 (4)
C2	0.031 (5)	0.026 (4)	0.059 (6)	−0.015 (5)	0.006 (5)	−0.007 (4)
C3	0.024 (4)	0.037 (5)	0.038 (5)	−0.008 (4)	0.005 (4)	−0.001 (4)
C4	0.030 (4)	0.031 (5)	0.028 (4)	−0.004 (5)	0.004 (4)	0.002 (3)
C5	0.046 (6)	0.030 (5)	0.046 (5)	−0.012 (5)	0.008 (5)	0.004 (4)
C6	0.048 (8)	0.024 (6)	0.054 (7)	0.000	0.008 (8)	0.000
C7	0.041 (7)	0.025 (6)	0.032 (6)	0.000	0.006 (7)	0.000

Cd1—O1i	2.329 (6)	C2—C3	1.334 (13)
Cd1—O1	2.329 (6)	C2—H2	0.9300
Cd1—O2i	2.380 (6)	C3—C4	1.468 (12)
Cd1—O2	2.380 (6)	C3—H3	0.9300
Cd1—O3W	2.199 (7)	C4—C5	1.383 (14)
Cd1—O3Wi	2.199 (7)	C4—C7	1.398 (10)
Cd1—C1i	2.727 (10)	C5—C6	1.363 (12)
O1—C1	1.270 (12)	C5—H5	0.9300
O2—C1	1.269 (12)	C6—C5ii	1.363 (12)
O3W—H1A	0.85 (2)	C6—H6	0.9300
O3W—H1B	0.84 (2)	C7—C4ii	1.398 (10)
C1—C2	1.432 (14)	C7—H7	0.9300
O3W—Cd1—O3Wi	92.1 (4)	Cd1—O3W—H1B	128 (6)
O3W—Cd1—O1i	100.3 (3)	H1A—O3W—H1B	105 (9)
O3Wi—Cd1—O1i	140.0 (2)	O2—C1—O1	119.0 (9)
O3W—Cd1—O1	140.0 (2)	O2—C1—C2	118.8 (9)
O3Wi—Cd1—O1	100.3 (3)	O1—C1—C2	122.1 (9)
O1i—Cd1—O1	94.3 (3)	C3—C2—C1	125.3 (9)
O3W—Cd1—O2i	124.6 (3)	C3—C2—H2	117.3
O3Wi—Cd1—O2i	86.4 (2)	C1—C2—H2	117.3
O1i—Cd1—O2i	55.3 (2)	C2—C3—C4	126.4 (8)
O1—Cd1—O2i	94.2 (2)	C2—C3—H3	116.8
O3W—Cd1—O2	86.4 (2)	C4—C3—H3	116.8
O3Wi—Cd1—O2	124.6 (3)	C5—C4—C7	117.8 (9)
O1i—Cd1—O2	94.2 (2)	C5—C4—C3	122.0 (9)
O1—Cd1—O2	55.3 (2)	C7—C4—C3	120.2 (8)
O2i—Cd1—O2	137.3 (3)	C6—C5—C4	122.6 (10)
O3W—Cd1—C1i	116.0 (3)	C6—C5—H5	118.7
O3Wi—Cd1—C1i	113.7 (3)	C4—C5—H5	118.7
O1i—Cd1—C1i	27.7 (3)	C5—C6—C5ii	118.5 (12)
O1—Cd1—C1i	93.6 (3)	C5—C6—H6	120.7
O2i—Cd1—C1i	27.7 (3)	C5ii—C6—H6	120.7
O2—Cd1—C1i	116.4 (3)	C4ii—C7—C4	120.8 (11)
C1—O1—Cd1	93.9 (6)	C4ii—C7—H7	119.6
C1—O2—Cd1	91.5 (5)	C4—C7—H7	119.6
Cd1—O3W—H1A	127 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O3W—H1A···O1iii	0.85 (2)	1.88 (4)	2.695 (9)	160 (8)
O3W—H1B···O2iv	0.84 (2)	1.92 (3)	2.736 (8)	162 (8)

Table 1

Selected bond lengths ()

Cd1O1	2.329(6)
Cd1O2	2.380(6)
Cd1O3W	2.199(7)

Table 2

Hydrogen-bond geometry (, )

DHA	DH	HA	D A	DHA
O3WH1AO1i	0.85(2)	1.88(4)	2.695(9)	160(8)
O3WH1BO2ii	0.84(2)	1.92(3)	2.736(8)	162(8)

Symmetry codes: (i) ; (ii) .