Poly[[tri-μ(3)-hydroxido-tris-(μ(4)-pyridine-2,5-dicarboxyl-ato)trineodymium(III)] monohydrate].

In the title compound, {[Nd(3)(C(7)H(3)NO(4))(3)(OH)(3)]·H(2)O}(n), the Nd(III) atom is eight-coordinated by the three O atoms of three asymmetrically μ(3)-bridging hydroxide groups, by four carboxyl-ate O atoms of four different pyridine-2,5-dicarboxyl-ate (2,5-pydc) ligands, and by the N atom of a 2,5-pydc ligand. Six Nd atoms are connected by six hydroxide groups, forming an [Nd(6)(μ(3)-OH)(6)] cluster unit of symmetry -3 and a slightly compressed octa-hedral geometry. Adjacent [Nd(6)(μ(3)-OH)(6)] clusters are connected by the 2,5-pydc ligands, via O and N atoms, forming chains along the c axis. The remaining O atoms of the 2,5-pydc ligands link these chains into a three-dimensional framework. A disordered water molecule, located on a threefold rotation axis at the opposite side of the [Nd(6)(μ(3)-OH)(6)] cluster and exposed to each of the three Nd atoms, completes the structure.

Related literature

For the importance of the 2,5-pyridine dicarboxylate ligand, see: Qin et al. (2005 ▶); Song et al. (2005 ▶); Huang, Jiang et al. (2008 ▶); Huang et al. (2007 ▶). For related coordination polymers involving 2,5-pyridine dicarboxylate ligands, see: Aghabozorg et al. (2008 ▶); Xu et al. (2008 ▶); Colak et al. (2010 ▶). For the use of compounds with M—O—M frameworks, see: Huang et al. (2007 ▶); Price et al. (2001 ▶); Huang, Song et al. (2008 ▶); Zhang et al. (2009 ▶).

Experimental

Crystal data

[Nd3(C7H3NO4)3(OH)3]·H2O

M = 997.07

Hexagonal,

a = 23.081 (3) Å

c = 8.9690 (18) Å

V = 4138.0 (12) Å3

Z = 6

Mo Kα radiation

μ = 5.65 mm−1

T = 297 K

0.16 × 0.15 × 0.11 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2002 ▶) T min = 0.421, T max = 0.538

3454 measured reflections

1679 independent reflections

1558 reflections with I > 2σ(I)

R int = 0.018

Refinement

R[F 2 > 2σ(F 2)] = 0.019

wR(F 2) = 0.043

S = 1.10

1679 reflections

133 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.77 e Å−3

Δρmin = −0.65 e Å−3

Data collection: SMART (Bruker, 2002 ▶); cell refinement: SAINT (Bruker, 2002 ▶); 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 datablock(s) global, I. DOI: 10.1107/S160053681201286X/qk2031sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681201286X/qk2031Isup2.hkl

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

[Nd3(C7H3NO4)3(OH)3]·H2O	Dx = 2.401 Mg m−3
Mr = 997.07	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3	Cell parameters from 3338 reflections
Hall symbol: -R 3	θ = 3.1–29.0°
a = 23.081 (3) Å	µ = 5.65 mm−1
c = 8.9690 (18) Å	T = 297 K
V = 4138.0 (12) Å3	Prism, pink
Z = 6	0.16 × 0.15 × 0.11 mm
F(000) = 2814

Bruker SMART CCD area-detector diffractometer	1679 independent reflections
Radiation source: fine-focus sealed tube	1558 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
ω scans	θmax = 25.3°, θmin = 3.1°
Absorption correction: multi-scan (SADABS; Bruker, 2002)	h = −17→26
Tmin = 0.421, Tmax = 0.538	k = −27→23
3454 measured reflections	l = −10→7

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)] = 0.019	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.043	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ2(Fo2) + (0.021P)2] where P = (Fo2 + 2Fc2)/3
1679 reflections	(Δ/σ)max = 0.001
133 parameters	Δρmax = 0.77 e Å−3
0 restraints	Δρmin = −0.65 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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	0.041666 (9)	0.128240 (9)	0.329953 (18)	0.00891 (7)
C1	0.03699 (16)	0.21892 (16)	0.0150 (4)	0.0131 (7)
C2	0.0445 (2)	0.26676 (18)	−0.0868 (4)	0.0253 (9)
H2	0.0244	0.2544	−0.1801	0.030*
C3	0.0822 (2)	0.33329 (18)	−0.0484 (4)	0.0290 (10)
H3	0.0873	0.3664	−0.1150	0.035*
C4	0.11239 (17)	0.35025 (16)	0.0903 (4)	0.0157 (7)
C5	0.10166 (17)	0.29858 (16)	0.1863 (4)	0.0137 (7)
H5	0.1211	0.3095	0.2804	0.016*
C6	−0.00545 (16)	0.14569 (16)	−0.0166 (4)	0.0121 (7)
C7	0.15650 (17)	0.42256 (17)	0.1364 (4)	0.0150 (8)
N1	0.06494 (13)	0.23415 (13)	0.1504 (3)	0.0113 (6)
O1	0.19772 (12)	0.43481 (11)	0.2386 (3)	0.0186 (6)
O2	0.14805 (13)	0.46471 (12)	0.0684 (3)	0.0261 (6)
O3	−0.02355 (11)	0.12927 (11)	−0.1493 (2)	0.0147 (5)
O4	−0.02057 (12)	0.10561 (11)	0.0918 (3)	0.0167 (5)
O1w	0.0000	0.0000	0.1697 (6)	0.0634 (18)
O5	0.03467 (11)	0.10550 (12)	0.6017 (3)	0.0118 (5)
H1	0.0397 (19)	0.1334 (18)	0.650 (5)	0.018*

	U11	U22	U33	U12	U13	U23
Nd1	0.00801 (11)	0.01015 (11)	0.00950 (11)	0.00524 (8)	0.00187 (7)	0.00291 (7)
C1	0.0133 (17)	0.0111 (17)	0.0147 (17)	0.0060 (15)	−0.0010 (14)	−0.0013 (14)
C2	0.037 (2)	0.019 (2)	0.0163 (18)	0.0109 (18)	−0.0151 (17)	−0.0036 (17)
C3	0.043 (3)	0.0125 (19)	0.024 (2)	0.0085 (19)	−0.0149 (19)	0.0048 (16)
C4	0.0184 (19)	0.0104 (17)	0.0162 (18)	0.0057 (15)	−0.0035 (15)	−0.0027 (15)
C5	0.0146 (17)	0.0117 (17)	0.0134 (17)	0.0056 (15)	−0.0029 (14)	−0.0012 (14)
C6	0.0075 (16)	0.0135 (17)	0.0136 (17)	0.0039 (14)	0.0005 (14)	−0.0043 (14)
C7	0.0141 (17)	0.0104 (17)	0.0154 (18)	0.0023 (15)	0.0022 (15)	0.0008 (15)
N1	0.0113 (14)	0.0098 (14)	0.0115 (14)	0.0044 (12)	−0.0018 (12)	−0.0018 (11)
O1	0.0217 (14)	0.0120 (12)	0.0182 (13)	0.0055 (11)	−0.0091 (11)	−0.0003 (10)
O2	0.0294 (15)	0.0104 (13)	0.0324 (15)	0.0054 (12)	−0.0165 (13)	0.0040 (12)
O3	0.0144 (12)	0.0151 (13)	0.0132 (12)	0.0063 (10)	−0.0013 (10)	−0.0043 (10)
O4	0.0180 (13)	0.0114 (12)	0.0120 (12)	0.0008 (11)	0.0006 (10)	−0.0003 (10)
O1w	0.085 (3)	0.085 (3)	0.020 (3)	0.0425 (15)	0.000	0.000
O5	0.0129 (12)	0.0141 (12)	0.0106 (12)	0.0085 (11)	−0.0015 (10)	−0.0039 (10)

Nd1—O2i	2.395 (2)	C4—C5	1.389 (5)
Nd1—O3ii	2.426 (2)	C4—C7	1.515 (5)
Nd1—O1iii	2.452 (2)	C5—N1	1.331 (4)
Nd1—O4	2.480 (2)	C5—H5	0.9300
Nd1—O5	2.482 (2)	C6—O3	1.256 (4)
Nd1—O5iv	2.485 (2)	C6—O4	1.264 (4)
Nd1—O5v	2.501 (2)	C7—O2	1.244 (4)
Nd1—N1	2.747 (3)	C7—O1	1.247 (4)
C1—N1	1.337 (4)	O1—Nd1iii	2.452 (2)
C1—C2	1.375 (5)	O2—Nd1vi	2.395 (2)
C1—C6	1.497 (4)	O3—Nd1vii	2.426 (2)
C2—C3	1.377 (5)	O5—Nd1v	2.485 (2)
C2—H2	0.9300	O5—Nd1iv	2.501 (2)
C3—C4	1.384 (5)	O5—H1	0.73 (4)
C3—H3	0.9300
O2i—Nd1—O3ii	133.07 (8)	O5—Nd1—Nd1v	36.03 (5)
O2i—Nd1—O1iii	80.41 (9)	O5iv—Nd1—Nd1v	91.91 (6)
O3ii—Nd1—O1iii	77.55 (8)	O5v—Nd1—Nd1v	36.09 (5)
O2i—Nd1—O4	85.50 (9)	N1—Nd1—Nd1v	139.35 (5)
O3ii—Nd1—O4	78.54 (8)	Nd1iv—Nd1—Nd1v	68.623 (13)
O1iii—Nd1—O4	130.65 (8)	N1—C1—C2	122.8 (3)
O2i—Nd1—O5	81.79 (8)	N1—C1—C6	115.2 (3)
O3ii—Nd1—O5	131.58 (7)	C2—C1—C6	122.0 (3)
O1iii—Nd1—O5	77.64 (8)	C1—C2—C3	119.0 (3)
O4—Nd1—O5	146.31 (7)	C1—C2—H2	120.5
O2i—Nd1—O5iv	77.35 (8)	C3—C2—H2	120.5
O3ii—Nd1—O5iv	138.97 (8)	C2—C3—C4	119.2 (3)
O1iii—Nd1—O5iv	142.14 (8)	C2—C3—H3	120.4
O4—Nd1—O5iv	77.63 (8)	C4—C3—H3	120.4
O5—Nd1—O5iv	69.19 (8)	C3—C4—C5	117.8 (3)
O2i—Nd1—O5v	150.20 (8)	C3—C4—C7	121.6 (3)
O3ii—Nd1—O5v	69.18 (8)	C5—C4—C7	120.7 (3)
O1iii—Nd1—O5v	87.76 (8)	N1—C5—C4	123.4 (3)
O4—Nd1—O5v	122.15 (8)	N1—C5—H5	118.3
O5—Nd1—O5v	68.94 (8)	C4—C5—H5	118.3
O5iv—Nd1—O5v	96.63 (11)	O3—C6—O4	125.4 (3)
O2i—Nd1—N1	65.27 (8)	O3—C6—C1	116.8 (3)
O3ii—Nd1—N1	68.36 (8)	O4—C6—C1	117.8 (3)
O1iii—Nd1—N1	70.02 (8)	O2—C7—O1	125.7 (3)
O4—Nd1—N1	61.14 (8)	O2—C7—C4	116.5 (3)
O5—Nd1—N1	136.65 (8)	O1—C7—C4	117.8 (3)
O5iv—Nd1—N1	124.92 (8)	C5—N1—C1	117.8 (3)
O5v—Nd1—N1	135.26 (8)	C5—N1—Nd1	125.8 (2)
O2i—Nd1—Nd1iv	65.95 (6)	C1—N1—Nd1	116.4 (2)
O3ii—Nd1—Nd1iv	160.68 (5)	C7—O1—Nd1iii	133.4 (2)
O1iii—Nd1—Nd1iv	106.55 (6)	C7—O2—Nd1vi	142.0 (2)
O4—Nd1—Nd1iv	110.13 (5)	C6—O3—Nd1vii	148.7 (2)
O5—Nd1—Nd1iv	36.42 (5)	C6—O4—Nd1	126.1 (2)
O5iv—Nd1—Nd1iv	35.97 (5)	Nd1—O5—Nd1v	108.00 (8)
O5v—Nd1—Nd1iv	91.90 (6)	Nd1—O5—Nd1iv	107.49 (8)
N1—Nd1—Nd1iv	130.94 (6)	Nd1v—O5—Nd1iv	130.61 (10)
O2i—Nd1—Nd1v	114.28 (7)	Nd1—O5—H1	115 (3)
O3ii—Nd1—Nd1v	96.13 (6)	Nd1v—O5—H1	104 (3)
O1iii—Nd1—Nd1v	69.98 (5)	Nd1iv—O5—H1	91 (3)
O4—Nd1—Nd1v	155.32 (5)

Table 1

Selected bond lengths (Å)

Nd1—O2i	2.395 (2)
Nd1—O3ii	2.426 (2)
Nd1—O1iii	2.452 (2)
Nd1—O4	2.480 (2)
Nd1—O5	2.482 (2)
Nd1—O5iv	2.485 (2)
Nd1—O5v	2.501 (2)
Nd1—N1	2.747 (3)

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