Poly[aqua-[μ-N'-(carboxymethyl)ethylene-diamine--N,N,N'-triacetato]neodymium(III)].

In the title complex, [Nd(C(10)H(13)N(2)O(8))(H(2)O)](n), each Nd(III) ion is coordinated by six O atoms and two N atoms from one N'-(carboxymethyl)ethylene-diamine--N,N,N'-triacetate (edta) ligand and one water mol-ecule, displaying a bicapped trigonal-prismatic geometry. The edta ligands link the neodymium metal centres, forming polymeric chains running along the a axis of the unit cell. These chains are further assembled via inter-molecular O-H⋯O hydrogen-bonding inter-actions into a three-dimensional supra-molecular network.

Related literature

For related literature, see: Moulton & Zaworotko (2001 ▶); Zeng et al., (2007 ▶).

Experimental

Crystal data

[Nd(C10H13N2O8)(H2O)]

M = 451.48

Orthorhombic,

a = 6.6420 (3) Å

b = 14.7273 (6) Å

c = 26.0161 (10) Å

V = 2544.86 (18) Å3

Z = 8

Mo Kα radiation

μ = 4.14 mm−1

T = 296 (2) K

0.22 × 0.20 × 0.19 mm

Data collection

Bruker APEXII area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.42, T max = 0.46

22432 measured reflections

3028 independent reflections

2647 reflections with I > 2σ(I)

R int = 0.034

Refinement

R[F 2 > 2σ(F 2)] = 0.019

wR(F 2) = 0.041

S = 1.02

3028 reflections

200 parameters

3 restraints

H-atom parameters constrained

Δρmax = 0.71 e Å−3

Δρmin = −0.55 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: APEX2; data reduction: APEX2; 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: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808026445/bg2202sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808026445/bg2202Isup2.hkl

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

[Nd(C10H13N2O8)(H2O)]	F000 = 1768
Mr = 451.48	Dx = 2.357 Mg m−3
Orthorhombic, Pbca	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 7620 reflections
a = 6.6420 (3) Å	θ = 2.8–27.8º
b = 14.7273 (6) Å	µ = 4.14 mm−1
c = 26.0161 (10) Å	T = 296 (2) K
V = 2544.86 (18) Å3	Block, colourless
Z = 8	0.22 × 0.20 × 0.19 mm

Bruker APEXII area-detector diffractometer	3028 independent reflections
Radiation source: fine-focus sealed tube	2647 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.034
T = 296(2) K	θmax = 27.8º
φ and ω scans	θmin = 1.6º
Absorption correction: multi-scan(SADABS; Sheldrick, 1996)	h = −7→8
Tmin = 0.42, Tmax = 0.46	k = −19→19
22432 measured reflections	l = −32→34

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)] = 0.019	H-atom parameters constrained
wR(F2) = 0.041	w = 1/[σ2(Fo2) + (0.016P)2 + 2.21P] where P = (Fo2 + 2Fc2)/3
S = 1.02	(Δ/σ)max = 0.004
3028 reflections	Δρmax = 0.71 e Å−3
200 parameters	Δρmin = −0.54 e Å−3
3 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

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
Nd1	1.075731 (17)	0.492979 (7)	0.420675 (4)	0.01307 (4)
C1	1.2133 (4)	0.64721 (15)	0.33465 (8)	0.0191 (5)
C2	1.0901 (4)	0.71297 (15)	0.36663 (9)	0.0223 (5)
H2A	1.1805	0.7498	0.3872	0.027*
H2B	1.0168	0.7533	0.3438	0.027*
C3	1.0295 (4)	0.38164 (15)	0.30802 (9)	0.0202 (5)
C4	0.9158 (4)	0.46577 (16)	0.29163 (9)	0.0206 (5)
H4A	1.0085	0.5096	0.2770	0.025*
H4B	0.8172	0.4501	0.2656	0.025*
C5	0.5878 (4)	0.44098 (15)	0.40469 (9)	0.0195 (5)
C6	0.6307 (4)	0.45104 (17)	0.34798 (9)	0.0226 (5)
H6A	0.6460	0.3911	0.3331	0.027*
H6B	0.5158	0.4797	0.3317	0.027*
C7	0.9063 (4)	0.66244 (15)	0.49694 (9)	0.0193 (5)
C8	0.9167 (4)	0.71960 (15)	0.44896 (9)	0.0223 (5)
H8A	0.7933	0.7544	0.4461	0.027*
H8B	1.0271	0.7623	0.4524	0.027*
C9	0.7466 (4)	0.65605 (15)	0.37536 (9)	0.0219 (5)
H9A	0.6927	0.7157	0.3676	0.026*
H9B	0.6542	0.6264	0.3989	0.026*
C10	0.7579 (4)	0.60141 (15)	0.32623 (9)	0.0213 (5)
H10A	0.6283	0.6031	0.3091	0.026*
H10B	0.8565	0.6286	0.3034	0.026*
N1	0.9454 (3)	0.66667 (13)	0.40105 (7)	0.0189 (4)
N2	0.8145 (3)	0.50536 (12)	0.33635 (7)	0.0186 (4)
O1	1.2294 (3)	0.56652 (10)	0.34990 (6)	0.0231 (4)
O2	1.2979 (3)	0.67575 (11)	0.29451 (6)	0.0268 (4)
O3	1.0728 (3)	0.36869 (11)	0.35312 (6)	0.0257 (4)
O4	1.0749 (3)	0.32789 (12)	0.27038 (6)	0.0323 (5)
H4	1.1285	0.2819	0.2817	0.048*
O5	0.7375 (3)	0.43953 (12)	0.43463 (6)	0.0263 (4)
O6	0.4103 (3)	0.42845 (11)	0.41880 (6)	0.0240 (4)
O7	0.9077 (3)	0.57641 (11)	0.49218 (6)	0.0236 (4)
O8	0.9002 (3)	0.70106 (13)	0.53946 (6)	0.0317 (4)
O1W	1.3251 (3)	0.60217 (12)	0.46245 (7)	0.0298 (4)
H1W	1.3343	0.5883	0.4939	0.045*
H2W	1.3550	0.6580	0.4605	0.045*

	U11	U22	U33	U12	U13	U23
Nd1	0.01078 (7)	0.01511 (7)	0.01332 (7)	−0.00035 (4)	0.00070 (4)	0.00100 (4)
C1	0.0148 (12)	0.0235 (11)	0.0189 (11)	−0.0010 (9)	−0.0003 (9)	0.0003 (9)
C2	0.0241 (14)	0.0185 (11)	0.0243 (12)	−0.0013 (10)	0.0044 (10)	0.0024 (9)
C3	0.0200 (13)	0.0200 (11)	0.0208 (12)	−0.0005 (9)	0.0011 (9)	−0.0013 (9)
C4	0.0230 (13)	0.0217 (11)	0.0171 (11)	0.0025 (10)	0.0002 (9)	−0.0009 (9)
C5	0.0170 (13)	0.0151 (10)	0.0265 (12)	0.0008 (9)	0.0015 (9)	0.0009 (9)
C6	0.0169 (13)	0.0260 (12)	0.0249 (13)	−0.0037 (10)	−0.0012 (10)	−0.0012 (10)
C7	0.0134 (13)	0.0227 (11)	0.0217 (12)	0.0018 (9)	0.0020 (9)	0.0018 (9)
C8	0.0290 (15)	0.0161 (11)	0.0216 (12)	0.0032 (10)	0.0035 (10)	−0.0016 (9)
C9	0.0184 (13)	0.0201 (11)	0.0271 (12)	0.0046 (9)	0.0002 (10)	0.0002 (9)
C10	0.0188 (13)	0.0216 (11)	0.0236 (12)	0.0046 (9)	−0.0028 (10)	0.0008 (9)
N1	0.0216 (12)	0.0176 (9)	0.0176 (10)	0.0010 (8)	0.0035 (8)	−0.0011 (7)
N2	0.0163 (11)	0.0199 (10)	0.0197 (10)	0.0015 (8)	0.0014 (7)	−0.0006 (8)
O1	0.0221 (10)	0.0198 (8)	0.0274 (9)	0.0024 (7)	0.0054 (7)	0.0043 (7)
O2	0.0329 (11)	0.0240 (8)	0.0236 (9)	−0.0020 (8)	0.0092 (7)	0.0018 (7)
O3	0.0324 (11)	0.0245 (9)	0.0202 (9)	0.0078 (8)	−0.0044 (7)	−0.0004 (7)
O4	0.0511 (14)	0.0255 (9)	0.0204 (9)	0.0149 (9)	0.0014 (8)	−0.0010 (7)
O5	0.0168 (10)	0.0368 (10)	0.0252 (9)	−0.0068 (8)	−0.0041 (7)	0.0059 (7)
O6	0.0149 (9)	0.0252 (9)	0.0319 (10)	−0.0015 (7)	0.0027 (7)	0.0057 (7)
O7	0.0273 (10)	0.0204 (8)	0.0231 (9)	0.0058 (7)	0.0058 (7)	0.0053 (6)
O8	0.0379 (12)	0.0382 (10)	0.0191 (9)	−0.0007 (9)	0.0046 (8)	−0.0050 (8)
O1W	0.0329 (12)	0.0320 (10)	0.0247 (10)	−0.0054 (8)	−0.0035 (8)	−0.0016 (7)

Nd1—O1	2.3675 (16)	C5—O5	1.263 (3)
Nd1—O5	2.4078 (18)	C5—C6	1.510 (3)
Nd1—O6i	2.4173 (17)	C6—N2	1.490 (3)
Nd1—O7ii	2.4892 (16)	C6—H6A	0.9700
Nd1—O7	2.4932 (16)	C6—H6B	0.9700
Nd1—O3	2.5377 (16)	C7—O8	1.245 (3)
Nd1—O1W	2.5516 (18)	C7—O7	1.273 (3)
Nd1—N1	2.7484 (19)	C7—C8	1.507 (3)
Nd1—N2	2.803 (2)	C8—N1	1.482 (3)
C1—O1	1.257 (3)	C8—H8A	0.9700
C1—O2	1.258 (3)	C8—H8B	0.9700
C1—C2	1.517 (3)	C9—N1	1.488 (3)
C2—N1	1.480 (3)	C9—C10	1.512 (3)
C2—H2A	0.9700	C9—H9A	0.9700
C2—H2B	0.9700	C9—H9B	0.9700
C3—O3	1.223 (3)	C10—N2	1.487 (3)
C3—O4	1.295 (3)	C10—H10A	0.9700
C3—C4	1.512 (3)	C10—H10B	0.9700
C4—N2	1.465 (3)	O4—H4	0.8200
C4—H4A	0.9700	O1W—H1W	0.85
C4—H4B	0.9700	O1W—H2W	0.85
C5—O6	1.249 (3)
O1—Nd1—O5	131.99 (6)	O6—C5—O5	124.0 (2)
O1—Nd1—O6i	76.58 (6)	O6—C5—C6	118.7 (2)
O5—Nd1—O6i	137.07 (6)	O5—C5—C6	117.1 (2)
O1—Nd1—O7ii	151.30 (6)	N2—C6—C5	113.9 (2)
O5—Nd1—O7ii	76.68 (6)	N2—C6—H6A	108.8
O6i—Nd1—O7ii	79.42 (5)	C5—C6—H6A	108.8
O1—Nd1—O7	123.22 (5)	N2—C6—H6B	108.8
O5—Nd1—O7	68.35 (6)	C5—C6—H6B	108.8
O6i—Nd1—O7	128.34 (6)	H6A—C6—H6B	107.7
O7ii—Nd1—O7	62.77 (6)	O8—C7—O7	122.8 (2)
O1—Nd1—O3	78.15 (6)	O8—C7—C8	118.8 (2)
O5—Nd1—O3	82.04 (6)	O7—C7—C8	118.4 (2)
O6i—Nd1—O3	73.11 (6)	N1—C8—C7	114.11 (18)
O7ii—Nd1—O3	109.57 (5)	N1—C8—H8A	108.7
O7—Nd1—O3	150.33 (6)	C7—C8—H8A	108.7
O1—Nd1—O1W	76.31 (6)	N1—C8—H8B	108.7
O5—Nd1—O1W	138.37 (6)	C7—C8—H8B	108.7
O6i—Nd1—O1W	70.10 (6)	H8A—C8—H8B	107.6
O7ii—Nd1—O1W	80.92 (6)	N1—C9—C10	113.05 (19)
O7—Nd1—O1W	70.25 (6)	N1—C9—H9A	109.0
O3—Nd1—O1W	138.98 (6)	C10—C9—H9A	109.0
O1—Nd1—N1	64.25 (6)	N1—C9—H9B	109.0
O5—Nd1—N1	92.20 (6)	C10—C9—H9B	109.0
O6i—Nd1—N1	130.67 (6)	H9A—C9—H9B	107.8
O7ii—Nd1—N1	124.42 (5)	N2—C10—C9	111.66 (18)
O7—Nd1—N1	62.54 (5)	N2—C10—H10A	109.3
O3—Nd1—N1	122.70 (5)	C9—C10—H10A	109.3
O1W—Nd1—N1	72.37 (6)	N2—C10—H10B	109.3
O1—Nd1—N2	68.18 (6)	C9—C10—H10B	109.3
O5—Nd1—N2	64.01 (6)	H10A—C10—H10B	107.9
O6i—Nd1—N2	125.37 (6)	C2—N1—C8	110.47 (18)
O7ii—Nd1—N2	140.07 (6)	C2—N1—C9	110.66 (19)
O7—Nd1—N2	105.96 (6)	C8—N1—C9	108.61 (18)
O3—Nd1—N2	60.01 (5)	C2—N1—Nd1	109.67 (13)
O1W—Nd1—N2	133.97 (5)	C8—N1—Nd1	111.94 (13)
N1—Nd1—N2	66.36 (5)	C9—N1—Nd1	105.38 (13)
O1—C1—O2	122.7 (2)	C4—N2—C10	110.73 (18)
O1—C1—C2	118.4 (2)	C4—N2—C6	108.90 (18)
O2—C1—C2	118.9 (2)	C10—N2—C6	109.86 (19)
N1—C2—C1	112.84 (18)	C4—N2—Nd1	108.14 (14)
N1—C2—H2A	109.0	C10—N2—Nd1	110.90 (13)
C1—C2—H2A	109.0	C6—N2—Nd1	108.24 (13)
N1—C2—H2B	109.0	C1—O1—Nd1	129.88 (15)
C1—C2—H2B	109.0	C3—O3—Nd1	123.62 (15)
H2A—C2—H2B	107.8	C3—O4—H4	109.5
O3—C3—O4	125.1 (2)	C5—O5—Nd1	129.48 (15)
O3—C3—C4	121.0 (2)	C5—O6—Nd1iii	144.68 (15)
O4—C3—C4	113.8 (2)	C7—O7—Nd1ii	108.69 (14)
N2—C4—C3	109.35 (18)	C7—O7—Nd1	124.50 (14)
N2—C4—H4A	109.8	Nd1ii—O7—Nd1	117.23 (6)
C3—C4—H4A	109.8	Nd1—O1W—H1W	107.9
N2—C4—H4B	109.8	Nd1—O1W—H2W	137.6
C3—C4—H4B	109.8	H1W—O1W—H2W	105.9
H4A—C4—H4B	108.3

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H2W···O8iv	0.85	2.10	2.941 (3)	174
O1W—H1W···O5ii	0.85	1.96	2.778 (2)	162
O4—H4···O2v	0.82	1.67	2.475 (2)	166

Table 1

Selected bond lengths (Å)

Nd1—O1	2.3675 (16)
Nd1—O5	2.4078 (18)
Nd1—O6i	2.4173 (17)
Nd1—O7ii	2.4892 (16)
Nd1—O7	2.4932 (16)
Nd1—O3	2.5377 (16)
Nd1—O1W	2.5516 (18)
Nd1—N1	2.7484 (19)
Nd1—N2	2.803 (2)

Symmetry codes: (i) ; (ii) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H2W⋯O8iii	0.85	2.10	2.941 (3)	174
O1W—H1W⋯O5ii	0.85	1.96	2.778 (2)	162
O4—H4⋯O2iv	0.82	1.67	2.475 (2)	166

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