catena-Poly[[[tetra-aqua-neodymium(III)]-di-μ-isonicotinato] chloride].

In the title complex, {[Nd(C(6)H(4)NO(2))(2)(H(2)O)(4)]Cl}(n), the Nd(III) cation is located on a twofold rotation axis and coordinated by four isonicotiniate anions and four water mol-ecules in a distorted square-anti-prismatic geometry. The carboxyl-ate groups of the isonicotinate anions bridge the Nd(III) cations, forming polymeric chains running along the c axis. The Cl(-) anion is located on a twofold rotation axis and is linked to the polymeric chains via O-H⋯Cl hydrogen bonding. Inter-molecular O-H⋯O and O-H⋯N hydrogen bonds are also present in the crystal structure.

Related literature

For some crystal structures of related lanthanide-isonicotinic acid complexes, see: Chen & Fukuzumi (2009 ▶); Ma et al. (1999 ▶); Han et al. (2010 ▶); Kay et al. (1972 ▶); Duan et al. (2010 ▶); Jia et al. (2008 ▶); Cheng et al. (2007 ▶); Liu et al. (2006 ▶); Chai et al. (2010 ▶).

Experimental

Crystal data

[Nd(C6H4NO2)2(H2O)4]Cl

M = 495.96

Orthorhombic,

a = 8.9223 (18) Å

b = 19.684 (4) Å

c = 10.151 (2) Å

V = 1782.9 (6) Å3

Z = 4

Mo Kα radiation

μ = 3.10 mm−1

T = 173 K

0.18 × 0.17 × 0.15 mm

Data collection

Rigaku Saturn724+ CCD diffractometer

Absorption correction: multi-scan (CrystalClear; Rigaku, 2007 ▶) T min = 0.49, T max = 0.63

9085 measured reflections

2056 independent reflections

1764 reflections with I > 2σ(I)

R int = 0.071

Refinement

R[F 2 > 2σ(F 2)] = 0.063

wR(F 2) = 0.190

S = 1.33

2056 reflections

122 parameters

6 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 1.12 e Å−3

Δρmin = −1.06 e Å−3

Data collection: CrystalClear (Rigaku, 2007 ▶); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811055619/xu5361sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811055619/xu5361Isup3.hkl

Supplementary material file. DOI: 10.1107/S1600536811055619/xu5361Isup5.cdx

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

[Nd(C6H4NO2)2(H2O)4]Cl	F(000) = 972
Mr = 495.96	Dx = 1.848 Mg m−3
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 4581 reflections
a = 8.9223 (18) Å	θ = 2.0–27.5°
b = 19.684 (4) Å	µ = 3.10 mm−1
c = 10.151 (2) Å	T = 173 K
V = 1782.9 (6) Å3	Block, blue
Z = 4	0.18 × 0.17 × 0.15 mm

Rigaku Saturn724+ CCD diffractometer	2056 independent reflections
Radiation source: fine-focus sealed tube	1764 reflections with I > 2σ(I)
graphite	Rint = 0.071
Detector resolution: 28.5714 pixels mm-1	θmax = 27.5°, θmin = 2.1°
ω scans at fixed χ = 45°	h = −11→6
Absorption correction: multi-scan (CrystalClear; Rigaku, 2007)	k = −25→23
Tmin = 0.49, Tmax = 0.63	l = −12→13
9085 measured reflections

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)] = 0.063	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.190	H atoms treated by a mixture of independent and constrained refinement
S = 1.33	w = 1/[σ2(Fo2) + (0.0763P)2 + 8.5206P] where P = (Fo2 + 2Fc2)/3
2056 reflections	(Δ/σ)max = 0.004
122 parameters	Δρmax = 1.12 e Å−3
6 restraints	Δρmin = −1.06 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	0.5000	0.51140 (3)	0.2500	0.0166 (3)
Cl2	0.0000	0.55946 (19)	0.7500	0.0334 (8)
O4	0.6995 (7)	0.4591 (3)	0.1133 (5)	0.0263 (13)
H8	0.802 (4)	0.448 (5)	0.131 (7)	0.032*
H9	0.694 (9)	0.459 (5)	0.020 (2)	0.032*
O1	0.5450 (7)	0.3957 (3)	0.5981 (6)	0.0250 (13)
O2	0.6051 (7)	0.4301 (3)	0.3977 (5)	0.0225 (12)
O3	0.2471 (7)	0.5501 (3)	0.1620 (6)	0.0242 (13)
H6	0.163 (6)	0.526 (3)	0.195 (10)	0.029*
H7	0.211 (8)	0.5964 (15)	0.157 (9)	0.029*
C6	0.5817 (8)	0.3855 (4)	0.4827 (8)	0.0164 (15)
C3	0.6021 (10)	0.3129 (4)	0.4415 (8)	0.0217 (17)
C2	0.6744 (10)	0.2956 (4)	0.3247 (8)	0.0261 (19)
H2	0.7100	0.3295	0.2691	0.031*
C4	0.5480 (12)	0.2591 (4)	0.5189 (10)	0.030 (2)
H4	0.4971	0.2678	0.5970	0.035*
N1	0.6459 (9)	0.1776 (4)	0.3683 (7)	0.0286 (17)
C5	0.5713 (12)	0.1933 (4)	0.4775 (9)	0.030 (2)
H5	0.5329	0.1581	0.5285	0.036*
C1	0.6936 (11)	0.2279 (4)	0.2911 (10)	0.030 (2)
H1	0.7412	0.2173	0.2123	0.036*

	U11	U22	U33	U12	U13	U23
Nd1	0.0210 (4)	0.0139 (4)	0.0148 (4)	0.000	−0.0010 (2)	0.000
Cl2	0.0240 (15)	0.0327 (18)	0.043 (2)	0.000	−0.0092 (13)	0.000
O4	0.025 (3)	0.040 (4)	0.014 (3)	0.008 (3)	0.001 (2)	−0.002 (3)
O1	0.034 (3)	0.019 (3)	0.022 (3)	−0.002 (3)	0.007 (3)	−0.005 (2)
O2	0.025 (3)	0.016 (3)	0.026 (3)	−0.001 (2)	−0.006 (3)	0.007 (2)
O3	0.022 (3)	0.015 (3)	0.035 (3)	0.005 (2)	0.005 (3)	0.005 (2)
C6	0.006 (4)	0.018 (4)	0.025 (4)	0.000 (3)	−0.008 (3)	0.000 (3)
C3	0.023 (4)	0.022 (4)	0.021 (4)	0.000 (3)	0.002 (3)	0.001 (3)
C2	0.026 (5)	0.026 (4)	0.027 (4)	−0.003 (4)	0.006 (4)	0.002 (4)
C4	0.037 (5)	0.020 (4)	0.032 (5)	−0.005 (4)	0.003 (4)	0.002 (4)
N1	0.040 (4)	0.021 (4)	0.025 (4)	0.002 (3)	−0.009 (3)	−0.009 (3)
C5	0.040 (6)	0.015 (4)	0.035 (5)	0.000 (4)	0.006 (4)	0.004 (3)
C1	0.035 (5)	0.023 (5)	0.031 (5)	0.005 (4)	−0.003 (4)	−0.008 (4)

Nd1—O1i	2.425 (6)	O3—H6	0.95 (2)
Nd1—O1ii	2.425 (6)	O3—H7	0.97 (2)
Nd1—O2iii	2.385 (5)	C6—C3	1.501 (10)
Nd1—O2	2.385 (5)	C3—C2	1.392 (11)
Nd1—O3iii	2.544 (6)	C3—C4	1.404 (12)
Nd1—O3	2.544 (6)	C2—C1	1.385 (12)
Nd1—O4iii	2.480 (6)	C2—H2	0.9300
Nd1—O4	2.480 (6)	C4—C5	1.377 (12)
O4—H8	0.96 (2)	C4—H4	0.9300
O4—H9	0.95 (2)	N1—C5	1.330 (12)
O1—C6	1.234 (9)	N1—C1	1.332 (12)
O1—Nd1i	2.425 (6)	C5—H5	0.9300
O2—C6	1.248 (9)	C1—H1	0.9300
O2iii—Nd1—O2	95.7 (3)	Nd1—O4—H8	132 (5)
O2iii—Nd1—O1i	147.2 (2)	Nd1—O4—H9	121 (5)
O2—Nd1—O1i	99.8 (2)	H8—O4—H9	104 (3)
O2iii—Nd1—O1ii	99.8 (2)	C6—O1—Nd1i	140.4 (5)
O2—Nd1—O1ii	147.2 (2)	C6—O2—Nd1	147.2 (5)
O1i—Nd1—O1ii	82.1 (3)	Nd1—O3—H6	115 (5)
O2iii—Nd1—O4iii	78.0 (2)	Nd1—O3—H7	127 (5)
O2—Nd1—O4iii	69.63 (19)	H6—O3—H7	103 (3)
O1i—Nd1—O4iii	80.7 (2)	O1—C6—O2	125.9 (7)
O1ii—Nd1—O4iii	141.9 (2)	O1—C6—C3	116.9 (7)
O2iii—Nd1—O4	69.63 (19)	O2—C6—C3	117.2 (7)
O2—Nd1—O4	78.0 (2)	C2—C3—C4	116.8 (8)
O1i—Nd1—O4	141.9 (2)	C2—C3—C6	121.8 (7)
O1ii—Nd1—O4	80.7 (2)	C4—C3—C6	121.4 (7)
O4iii—Nd1—O4	131.0 (3)	C1—C2—C3	120.2 (8)
O2iii—Nd1—O3iii	140.41 (19)	C1—C2—H2	119.9
O2—Nd1—O3iii	68.36 (19)	C3—C2—H2	119.9
O1i—Nd1—O3iii	72.4 (2)	C5—C4—C3	119.1 (9)
O1ii—Nd1—O3iii	81.4 (2)	C5—C4—H4	120.4
O4iii—Nd1—O3iii	124.35 (18)	C3—C4—H4	120.4
O4—Nd1—O3iii	71.60 (19)	C5—N1—C1	118.5 (7)
O2iii—Nd1—O3	68.36 (19)	N1—C5—C4	123.2 (8)
O2—Nd1—O3	140.41 (19)	N1—C5—H5	118.4
O1i—Nd1—O3	81.4 (2)	C4—C5—H5	118.4
O1ii—Nd1—O3	72.4 (2)	N1—C1—C2	122.0 (9)
O4iii—Nd1—O3	71.60 (19)	N1—C1—H1	119.0
O4—Nd1—O3	124.35 (18)	C2—C1—H1	119.0
O3iii—Nd1—O3	145.1 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H6···Cl2iv	0.95 (6)	2.29 (6)	3.211 (7)	163 (6)
O3—H7···N1v	0.97 (4)	1.72 (4)	2.685 (10)	174 (9)
O4—H8···Cl2i	0.96 (4)	2.15 (5)	3.041 (6)	155 (6)
O4—H9···O3vi	0.95 (2)	1.93 (3)	2.841 (8)	160 (8)

Table 1

Selected bond lengths (Å)

Nd1—O1i	2.425 (6)
Nd1—O2	2.385 (5)
Nd1—O3	2.544 (6)
Nd1—O4	2.480 (6)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H6⋯Cl2ii	0.95 (6)	2.29 (6)	3.211 (7)	163 (6)
O3—H7⋯N1iii	0.97 (4)	1.72 (4)	2.685 (10)	174 (9)
O4—H8⋯Cl2i	0.96 (4)	2.15 (5)	3.041 (6)	155 (6)
O4—H9⋯O3iv	0.95 (2)	1.93 (3)	2.841 (8)	160 (8)

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