Poly[aqua-[μ(3)-N'-(carboxy-meth-yl)ethyl-ene-diamine-N,N,N'-triacetato]samarium(III)].

In the title coordination polymer, [Sm(C(10)H(13)N(2)O(8))(H(2)O)](n), each samarium(III) centre is nine-coordinated by six O and two N atoms from three N'-(carboxy-meth-yl)ethyl-enediamine-N,N,N'-triacetate ligands and one O atom of a water mol-ecule, forming polymeric chains running parallel to the a axis. The packing is governed by inter-molecular O-H⋯O hydrogen-bonding inter-actions.

Related literature

For the corresponding neodymium polymeric complex, see: Huang et al. (2008 ▶). For related literature, see: Dakanali et al. (2003 ▶); Kitaura et al. (2002 ▶); Rowsell et al. (2004 ▶).

Experimental

Crystal data

[Sm(C10H13N2O8)(H2O)]

M = 457.60

Orthorhombic,

a = 6.6506 (7) Å

b = 14.7051 (16) Å

c = 25.967 (3) Å

V = 2539.5 (5) Å3

Z = 8

Mo Kα radiation

μ = 4.68 mm−1

T = 296 (2) K

0.23 × 0.19 × 0.18 mm

Data collection

Bruker APEXII area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.355, T max = 0.433

13066 measured reflections

2637 independent reflections

2289 reflections with I > 2σ(I)

R int = 0.035

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.064

S = 1.03

2637 reflections

206 parameters

3 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.94 e Å−3

Δρmin = −1.21 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); 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.

Crystal structure: contains datablocks I. DOI: 10.1107/S1600536808031036/rz2243sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808031036/rz2243Isup2.hkl

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

[Sm(C10H13N2O8)(H2O)]	F(000) = 1784
Mr = 457.60	Dx = 2.394 Mg m−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 3600 reflections
a = 6.6506 (7) Å	θ = 1.7–28.0°
b = 14.7051 (16) Å	µ = 4.68 mm−1
c = 25.967 (3) Å	T = 296 K
V = 2539.5 (5) Å3	Block, colourless
Z = 8	0.23 × 0.19 × 0.18 mm

Bruker APEXII area-detector diffractometer	2637 independent reflections
Radiation source: fine-focus sealed tube	2289 reflections with I > 2σ(I)
graphite	Rint = 0.035
φ and ω scan	θmax = 26.5°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→5
Tmin = 0.355, Tmax = 0.433	k = −16→18
13066 measured reflections	l = −32→32

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ2(Fo2) + (0.0288P)2 + 6.2721P] where P = (Fo2 + 2Fc2)/3
2637 reflections	(Δ/σ)max = 0.002
206 parameters	Δρmax = 0.94 e Å−3
3 restraints	Δρmin = −1.21 e Å−3

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
Sm1	1.07590 (3)	0.506856 (12)	0.420681 (7)	0.01387 (8)
C1	1.2133 (6)	0.3523 (3)	0.33453 (14)	0.0168 (8)
C2	1.0904 (6)	0.2870 (3)	0.36651 (15)	0.0186 (8)
H2A	1.0170	0.2467	0.3437	0.022*
H2B	1.1807	0.2500	0.3870	0.022*
C3	0.7461 (6)	0.3440 (3)	0.37554 (15)	0.0197 (8)
H3A	0.6543	0.3739	0.3991	0.024*
H3B	0.6918	0.2843	0.3678	0.024*
C4	0.7586 (6)	0.3985 (3)	0.32648 (14)	0.0193 (8)
H4A	0.8580	0.3713	0.3039	0.023*
H4B	0.6297	0.3965	0.3090	0.023*
C5	0.9165 (6)	0.5334 (3)	0.29164 (15)	0.0186 (8)
H5A	0.8189	0.5486	0.2652	0.022*
H5B	1.0097	0.4893	0.2774	0.022*
C6	1.0293 (6)	0.6179 (3)	0.30788 (15)	0.0178 (8)
C7	0.6310 (6)	0.5491 (3)	0.34790 (15)	0.0199 (9)
H7A	0.5163	0.5205	0.3315	0.024*
H7B	0.6467	0.6091	0.3329	0.024*
C8	0.5880 (6)	0.5592 (3)	0.40475 (15)	0.0166 (8)
C9	0.9173 (6)	0.2796 (3)	0.44879 (15)	0.0194 (9)
H9A	1.0277	0.2369	0.4522	0.023*
H9B	0.7942	0.2447	0.4458	0.023*
C10	0.9064 (6)	0.3372 (3)	0.49695 (15)	0.0173 (8)
N1	0.9459 (5)	0.3332 (2)	0.40114 (12)	0.0164 (7)
N2	0.8138 (5)	0.4946 (2)	0.33643 (12)	0.0173 (7)
O1	1.2293 (4)	0.43367 (18)	0.34962 (10)	0.0207 (6)
O2	1.2980 (5)	0.32419 (18)	0.29435 (10)	0.0235 (7)
O3	1.0724 (4)	0.63138 (19)	0.35307 (11)	0.0232 (7)
O4	1.0758 (5)	0.6717 (2)	0.27029 (11)	0.0292 (7)
H4	1.1182	0.7199	0.2819	0.044*
O5	0.9074 (4)	0.42346 (18)	0.49227 (10)	0.0203 (6)
O6	0.7369 (4)	0.5605 (2)	0.43483 (10)	0.0233 (6)
O7	0.4107 (4)	0.57144 (19)	0.41872 (11)	0.0211 (6)
O8	0.9000 (5)	0.2985 (2)	0.53938 (11)	0.0294 (7)
O1W	1.3250 (5)	0.3977 (2)	0.46232 (11)	0.0271 (7)
H2W	1.350 (8)	0.3428 (10)	0.4613 (15)	0.041*
H1W	1.348 (8)	0.412 (3)	0.4922 (7)	0.041*

	U11	U22	U33	U12	U13	U23
Sm1	0.01036 (12)	0.01782 (12)	0.01343 (12)	0.00028 (8)	0.00067 (7)	−0.00100 (8)
C1	0.0145 (19)	0.021 (2)	0.0153 (18)	0.0028 (16)	0.0001 (15)	−0.0005 (15)
C2	0.019 (2)	0.0179 (19)	0.019 (2)	0.0032 (17)	0.0014 (16)	0.0000 (16)
C3	0.016 (2)	0.0196 (19)	0.023 (2)	−0.0039 (17)	−0.0008 (18)	−0.0007 (16)
C4	0.017 (2)	0.022 (2)	0.0197 (19)	−0.0027 (16)	−0.0040 (17)	−0.0026 (15)
C5	0.019 (2)	0.022 (2)	0.0152 (19)	−0.0017 (17)	−0.0002 (16)	−0.0008 (16)
C6	0.0142 (19)	0.018 (2)	0.021 (2)	0.0000 (16)	0.0007 (16)	0.0010 (16)
C7	0.016 (2)	0.026 (2)	0.018 (2)	0.0035 (17)	0.0008 (16)	0.0034 (17)
C8	0.014 (2)	0.0157 (18)	0.020 (2)	−0.0015 (15)	0.0019 (16)	−0.0007 (15)
C9	0.025 (2)	0.017 (2)	0.016 (2)	0.0001 (17)	0.0005 (17)	0.0022 (15)
C10	0.0102 (19)	0.024 (2)	0.0176 (19)	−0.0010 (16)	0.0031 (15)	0.0005 (16)
N1	0.0181 (18)	0.0169 (16)	0.0143 (16)	0.0004 (14)	0.0019 (13)	0.0000 (13)
N2	0.0138 (16)	0.0193 (17)	0.0187 (16)	0.0011 (14)	0.0008 (13)	0.0005 (14)
O1	0.0174 (15)	0.0206 (14)	0.0242 (14)	−0.0011 (12)	0.0052 (12)	−0.0055 (12)
O2	0.0319 (18)	0.0201 (14)	0.0186 (14)	0.0006 (13)	0.0078 (12)	−0.0020 (12)
O3	0.0277 (17)	0.0257 (16)	0.0163 (14)	−0.0039 (13)	−0.0037 (12)	0.0008 (12)
O4	0.046 (2)	0.0227 (16)	0.0190 (15)	−0.0149 (15)	0.0017 (14)	0.0007 (12)
O5	0.0218 (16)	0.0184 (14)	0.0209 (15)	−0.0051 (12)	0.0034 (12)	−0.0039 (11)
O6	0.0133 (14)	0.0355 (17)	0.0211 (14)	0.0051 (13)	−0.0039 (12)	−0.0038 (12)
O7	0.0115 (14)	0.0224 (15)	0.0295 (16)	−0.0004 (11)	0.0016 (12)	−0.0047 (12)
O8	0.0337 (19)	0.0355 (18)	0.0189 (15)	0.0007 (15)	0.0027 (13)	0.0061 (13)
O1W	0.0303 (18)	0.0290 (17)	0.0221 (16)	0.0045 (15)	−0.0043 (14)	0.0029 (13)

Sm1—O1	2.367 (3)	C5—C6	1.512 (5)
Sm1—O6	2.416 (3)	C5—H5A	0.9700
Sm1—O7i	2.421 (3)	C5—H5B	0.9700
Sm1—O5ii	2.484 (3)	C6—O3	1.224 (5)
Sm1—O5	2.493 (3)	C6—O4	1.294 (5)
Sm1—O3	2.537 (3)	C7—N2	1.486 (5)
Sm1—O1W	2.548 (3)	C7—C8	1.511 (5)
Sm1—N1	2.744 (3)	C7—H7A	0.9700
Sm1—N2	2.803 (3)	C7—H7B	0.9700
C1—O2	1.256 (4)	C8—O7	1.247 (5)
C1—O1	1.263 (5)	C8—O6	1.261 (5)
C1—C2	1.510 (5)	C9—N1	1.479 (5)
C2—N1	1.481 (5)	C9—C10	1.512 (5)
C2—H2A	0.9700	C9—H9A	0.9700
C2—H2B	0.9700	C9—H9B	0.9700
C3—N1	1.494 (5)	C10—O8	1.241 (5)
C3—C4	1.507 (5)	C10—O5	1.274 (5)
C3—H3A	0.9700	O4—H4	0.8200
C3—H3B	0.9700	O5—Sm1ii	2.484 (3)
C4—N2	1.483 (5)	O7—Sm1iii	2.421 (3)
C4—H4A	0.9700	O1W—H2W	0.823 (10)
C4—H4B	0.9700	O1W—H1W	0.820 (10)
C5—N2	1.464 (5)
O1—Sm1—O6	131.98 (9)	N2—C4—H4B	109.2
O1—Sm1—O7i	76.45 (9)	C3—C4—H4B	109.2
O6—Sm1—O7i	137.16 (10)	H4A—C4—H4B	107.9
O1—Sm1—O5ii	151.34 (10)	N2—C5—C6	109.3 (3)
O6—Sm1—O5ii	76.64 (9)	N2—C5—H5A	109.8
O7i—Sm1—O5ii	79.40 (9)	C6—C5—H5A	109.8
O1—Sm1—O5	123.46 (9)	N2—C5—H5B	109.8
O6—Sm1—O5	68.14 (9)	C6—C5—H5B	109.8
O7i—Sm1—O5	128.46 (9)	H5A—C5—H5B	108.3
O5ii—Sm1—O5	62.91 (10)	O3—C6—O4	124.6 (4)
O1—Sm1—O3	78.03 (9)	O3—C6—C5	121.1 (4)
O6—Sm1—O3	82.03 (9)	O4—C6—C5	114.2 (3)
O7i—Sm1—O3	73.18 (9)	N2—C7—C8	113.8 (3)
O5ii—Sm1—O3	109.41 (9)	N2—C7—H7A	108.8
O5—Sm1—O3	150.11 (9)	C8—C7—H7A	108.8
O1—Sm1—O1W	76.36 (9)	N2—C7—H7B	108.8
O6—Sm1—O1W	138.39 (10)	C8—C7—H7B	108.8
O7i—Sm1—O1W	70.02 (10)	H7A—C7—H7B	107.7
O5ii—Sm1—O1W	81.07 (10)	O7—C8—O6	124.1 (4)
O5—Sm1—O1W	70.48 (10)	O7—C8—C7	118.5 (3)
O3—Sm1—O1W	138.98 (10)	O6—C8—C7	117.2 (3)
O1—Sm1—N1	64.43 (9)	N1—C9—C10	113.6 (3)
O6—Sm1—N1	92.16 (10)	N1—C9—H9A	108.9
O7i—Sm1—N1	130.62 (9)	C10—C9—H9A	108.9
O5ii—Sm1—N1	124.49 (9)	N1—C9—H9B	108.9
O5—Sm1—N1	62.50 (9)	C10—C9—H9B	108.9
O3—Sm1—N1	122.76 (9)	H9A—C9—H9B	107.7
O1W—Sm1—N1	72.34 (10)	O8—C10—O5	122.8 (4)
O1—Sm1—N2	68.30 (10)	O8—C10—C9	118.6 (4)
O6—Sm1—N2	63.86 (9)	O5—C10—C9	118.6 (3)
O7i—Sm1—N2	125.50 (9)	C9—N1—C2	110.3 (3)
O5ii—Sm1—N2	139.87 (9)	C9—N1—C3	108.3 (3)
O5—Sm1—N2	105.71 (9)	C2—N1—C3	110.8 (3)
O3—Sm1—N2	60.04 (9)	C9—N1—Sm1	112.4 (2)
O1W—Sm1—N2	134.02 (10)	C2—N1—Sm1	109.5 (2)
N1—Sm1—N2	66.42 (9)	C3—N1—Sm1	105.3 (2)
O2—C1—O1	122.1 (4)	C5—N2—C4	110.4 (3)
O2—C1—C2	119.3 (3)	C5—N2—C7	109.3 (3)
O1—C1—C2	118.5 (3)	C4—N2—C7	110.2 (3)
N1—C2—C1	113.2 (3)	C5—N2—Sm1	107.8 (2)
N1—C2—H2A	108.9	C4—N2—Sm1	110.6 (2)
C1—C2—H2A	108.9	C7—N2—Sm1	108.5 (2)
N1—C2—H2B	108.9	C1—O1—Sm1	129.5 (2)
C1—C2—H2B	108.9	C6—O3—Sm1	123.3 (3)
H2A—C2—H2B	107.8	C6—O4—H4	109.5
N1—C3—C4	112.6 (3)	C10—O5—Sm1ii	108.9 (2)
N1—C3—H3A	109.1	C10—O5—Sm1	124.3 (2)
C4—C3—H3A	109.1	Sm1ii—O5—Sm1	117.09 (10)
N1—C3—H3B	109.1	C8—O6—Sm1	129.3 (2)
C4—C3—H3B	109.1	C8—O7—Sm1iii	145.0 (3)
H3A—C3—H3B	107.8	Sm1—O1W—H2W	137 (3)
N2—C4—C3	111.9 (3)	Sm1—O1W—H1W	111 (3)
N2—C4—H4A	109.2	H2W—O1W—H1W	104 (4)
C3—C4—H4A	109.2

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4···O2iv	0.82	1.66	2.474 (4)	170.
O1W—H1W···O6ii	0.82 (1)	2.02 (2)	2.771 (4)	153.(2)
O1W—H2W···O8v	0.82 (1)	2.10 (2)	2.928 (4)	177.(2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H4⋯O2i	0.82	1.66	2.474 (4)	170
O1W—H1W⋯O6ii	0.820 (10)	2.02 (2)	2.771 (4)	152.8 (18)
O1W—H2W⋯O8iii	0.823 (10)	2.10 (2)	2.928 (4)	177.1 (15)

Symmetry codes: (i) ; (ii) ; (iii) .