catena-Poly[cadmium(II)-(μ-3-ammonio-3-phenyl-propanoato-κO:O')-di-μ-chlorido].

The title compound, [CdCl(2)(C(9)H(11)NO(2))](n), is a coordination polymer prepared by the hydro-thermal reaction of cadmium(II) chloride and 3-amino-3-phenyl-propanoic acid. Geometric parameters are in the usual ranges. The cadmium cation is octa-hedrally coordinated by four Cl atoms at equatorial sites and two O atoms from two ligands at the axial sites. The material is composed of one-dimensional extended polymeric chains in which two Cl atoms bridge Cd atoms. The crystal structure is stabilized by an intra-molecular N-H⋯O hydrogen bond.

Related literature

For related literature, see: Arki et al. (2004 ▶); Cohen et al. (2002 ▶); Zeller et al. (1965 ▶); Zhao (2007 ▶); Qu et al. (2004 ▶).

Experimental

Crystal data

[CdCl2(C9H11NO2)]

M = 348.49

Monoclinic,

a = 11.879 (2) Å

b = 6.9364 (14) Å

c = 14.072 (3) Å

β = 110.26 (3)°

V = 1087.7 (4) Å3

Z = 4

Mo Kα radiation

μ = 2.48 mm−1

T = 293 (2) K

0.25 × 0.18 × 0.15 mm

Data collection

Rigaku SCXmini diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2005 ▶) T min = 0.592, T max = 0.690

9829 measured reflections

2148 independent reflections

1963 reflections with I > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.018

wR(F 2) = 0.041

S = 0.92

2148 reflections

132 parameters

H-atom parameters constrained

Δρmax = 0.29 e Å−3

Δρmin = −0.31 e Å−3

Data collection: CrystalClear (Rigaku, 2005 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; 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: PRPKAPPA (Ferguson, 1999 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808023179/bx2165sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808023179/bx2165Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[CdCl2(C9H11NO2)]	F000 = 680
Mr = 348.49	Dx = 2.128 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -p 2ybc	Cell parameters from 1979 reflections
a = 11.879 (2) Å	θ = 3.1–27.5º
b = 6.9364 (14) Å	µ = 2.48 mm−1
c = 14.072 (3) Å	T = 293 (2) K
β = 110.26 (3)º	Prism, colourless
V = 1087.7 (4) Å3	0.25 × 0.18 × 0.15 mm
Z = 4

Rigaku SCXmini diffractometer	2148 independent reflections
Radiation source: fine-focus sealed tube	1963 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.029
Detector resolution: 13.6612 pixels mm-1	θmax = 26.0º
T = 293(2) K	θmin = 3.1º
CCD Profile fitting scans	h = −14→14
Absorption correction: multi-scan(CrystalClear; Rigaku, 2005)	k = −8→8
Tmin = 0.592, Tmax = 0.690	l = −17→17
9829 measured reflections

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.018	w = 1/[σ2(Fo2) + (0.0175P)2 + 1.2054P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.041	(Δ/σ)max = 0.001
S = 0.92	Δρmax = 0.29 e Å−3
2148 reflections	Δρmin = −0.31 e Å−3
132 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0014 (2)
Secondary atom site location: 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.

	x	y	z	Uiso*/Ueq
Cd1	0.523335 (14)	0.11166 (2)	0.744199 (12)	0.02328 (7)
Cl1	0.40439 (5)	−0.13994 (8)	0.60907 (4)	0.02792 (13)
Cl2	0.67267 (5)	−0.16544 (8)	0.83106 (4)	0.02717 (13)
O1	0.57035 (16)	0.4852 (3)	0.64381 (14)	0.0390 (4)
O2	0.64928 (15)	0.1924 (2)	0.65962 (13)	0.0336 (4)
N1	0.66195 (17)	0.7705 (3)	0.55775 (16)	0.0339 (5)
H1A	0.6566	0.7490	0.4940	0.051*
H1B	0.6696	0.8964	0.5705	0.051*
H1C	0.5959	0.7275	0.5670	0.051*
C1	0.6496 (2)	0.3701 (3)	0.64067 (17)	0.0248 (5)
C2	0.7528 (2)	0.4489 (3)	0.61134 (18)	0.0261 (5)
H2A	0.7376	0.4211	0.5404	0.031*
H2B	0.8263	0.3834	0.6508	0.031*
C3	0.76996 (19)	0.6662 (3)	0.62857 (17)	0.0238 (5)
H3	0.7715	0.6913	0.6975	0.029*
C4	0.8836 (2)	0.7527 (3)	0.62093 (17)	0.0243 (5)
C5	0.9706 (2)	0.6450 (3)	0.6001 (2)	0.0315 (5)
H5	0.9576	0.5147	0.5847	0.038*
C6	1.0771 (2)	0.7308 (4)	0.6019 (2)	0.0373 (6)
H6	1.1362	0.6563	0.5903	0.045*
C7	1.0959 (2)	0.9252 (4)	0.62066 (19)	0.0359 (6)
H7	1.1661	0.9831	0.6198	0.043*
C8	1.0096 (2)	1.0326 (4)	0.6407 (2)	0.0355 (6)
H8	1.0217	1.1640	0.6533	0.043*
C9	0.9049 (2)	0.9479 (4)	0.64233 (19)	0.0318 (5)
H9	0.8483	1.0219	0.6578	0.038*

	U11	U22	U33	U12	U13	U23
Cd1	0.02816 (10)	0.01635 (9)	0.02832 (10)	−0.00091 (7)	0.01356 (7)	−0.00123 (6)
Cl1	0.0328 (3)	0.0208 (3)	0.0266 (3)	0.0000 (2)	0.0057 (2)	0.0004 (2)
Cl2	0.0264 (3)	0.0230 (3)	0.0326 (3)	0.0018 (2)	0.0108 (2)	0.0014 (2)
O1	0.0391 (10)	0.0336 (10)	0.0582 (12)	0.0027 (8)	0.0345 (9)	0.0042 (9)
O2	0.0390 (10)	0.0263 (9)	0.0436 (10)	−0.0021 (8)	0.0244 (8)	0.0053 (8)
N1	0.0275 (10)	0.0356 (12)	0.0424 (12)	0.0052 (9)	0.0169 (9)	0.0133 (10)
C1	0.0291 (12)	0.0263 (12)	0.0220 (11)	−0.0050 (10)	0.0127 (9)	−0.0003 (9)
C2	0.0280 (12)	0.0224 (11)	0.0337 (13)	−0.0031 (9)	0.0182 (10)	−0.0014 (10)
C3	0.0250 (11)	0.0238 (11)	0.0255 (11)	0.0017 (9)	0.0127 (9)	0.0026 (9)
C4	0.0251 (11)	0.0251 (12)	0.0246 (11)	−0.0017 (9)	0.0110 (9)	0.0022 (9)
C5	0.0333 (13)	0.0250 (12)	0.0421 (14)	−0.0014 (10)	0.0205 (11)	−0.0035 (11)
C6	0.0284 (13)	0.0446 (16)	0.0444 (15)	0.0016 (12)	0.0195 (11)	−0.0013 (13)
C7	0.0278 (12)	0.0443 (16)	0.0344 (14)	−0.0108 (11)	0.0095 (11)	0.0023 (12)
C8	0.0366 (14)	0.0259 (12)	0.0401 (15)	−0.0078 (11)	0.0081 (11)	−0.0009 (11)
C9	0.0311 (13)	0.0267 (12)	0.0378 (14)	0.0016 (10)	0.0123 (11)	−0.0028 (11)

Cd1—O2	2.2807 (17)	C2—C3	1.529 (3)
Cd1—O1i	2.3888 (18)	C2—H2A	0.9700
Cd1—Cl1ii	2.5965 (8)	C2—H2B	0.9700
Cd1—Cl1	2.6072 (8)	C3—C4	1.515 (3)
Cd1—Cl2	2.6141 (8)	C3—H3	0.9800
Cd1—Cl2ii	2.6880 (8)	C4—C5	1.386 (3)
Cl1—Cd1i	2.5965 (8)	C4—C9	1.391 (3)
Cl2—Cd1i	2.6880 (8)	C5—C6	1.391 (3)
O1—C1	1.246 (3)	C5—H5	0.9300
O1—Cd1ii	2.3888 (18)	C6—C7	1.377 (4)
O2—C1	1.261 (3)	C6—H6	0.9300
N1—C3	1.509 (3)	C7—C8	1.373 (4)
N1—H1A	0.8900	C7—H7	0.9300
N1—H1B	0.8900	C8—C9	1.383 (3)
N1—H1C	0.8900	C8—H8	0.9300
C1—C2	1.524 (3)	C9—H9	0.9300
O2—Cd1—O1i	166.93 (6)	C1—C2—H2A	109.0
O2—Cd1—Cl1ii	98.98 (5)	C3—C2—H2A	109.0
O1i—Cd1—Cl1ii	79.65 (5)	C1—C2—H2B	109.0
O2—Cd1—Cl1	94.10 (5)	C3—C2—H2B	109.0
O1i—Cd1—Cl1	88.67 (5)	H2A—C2—H2B	107.8
Cl1ii—Cd1—Cl1	166.089 (9)	N1—C3—C4	109.76 (18)
O2—Cd1—Cl2	87.88 (5)	N1—C3—C2	109.37 (19)
O1i—Cd1—Cl2	79.47 (5)	C4—C3—C2	116.91 (19)
Cl1ii—Cd1—Cl2	97.59 (3)	N1—C3—H3	106.8
Cl1—Cd1—Cl2	87.56 (3)	C4—C3—H3	106.8
O2—Cd1—Cl2ii	106.76 (5)	C2—C3—H3	106.8
O1i—Cd1—Cl2ii	86.18 (5)	C5—C4—C9	118.5 (2)
Cl1ii—Cd1—Cl2ii	86.24 (3)	C5—C4—C3	123.3 (2)
Cl1—Cd1—Cl2ii	85.47 (3)	C9—C4—C3	118.0 (2)
Cl2—Cd1—Cl2ii	164.176 (16)	C4—C5—C6	120.4 (2)
Cd1i—Cl1—Cd1	85.28 (3)	C4—C5—H5	119.8
Cd1—Cl2—Cd1i	83.32 (3)	C6—C5—H5	119.8
C1—O1—Cd1ii	142.04 (16)	C7—C6—C5	120.5 (2)
C1—O2—Cd1	113.60 (14)	C7—C6—H6	119.7
C3—N1—H1A	109.5	C5—C6—H6	119.7
C3—N1—H1B	109.5	C8—C7—C6	119.2 (2)
H1A—N1—H1B	109.5	C8—C7—H7	120.4
C3—N1—H1C	109.5	C6—C7—H7	120.4
H1A—N1—H1C	109.5	C7—C8—C9	120.8 (2)
H1B—N1—H1C	109.5	C7—C8—H8	119.6
O1—C1—O2	124.1 (2)	C9—C8—H8	119.6
O1—C1—C2	117.9 (2)	C8—C9—C4	120.5 (2)
O2—C1—C2	118.0 (2)	C8—C9—H9	119.8
C1—C2—C3	112.72 (19)	C4—C9—H9	119.8

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1C···O1	0.89	2.08	2.735 (3)	130

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1C⋯O1	0.89	2.08	2.735 (3)	130