catena-Poly[[[tetra-aqua-lanthanum(III)]-di-μ-isonicotinato-κ(4)O:O'] chloride].

In the title compound, {[La(C(6)H(4)NO(2))(2)(H(2)O)(4)]Cl}(n), the La(III) atom lies on a twofold rotation axis and is eight-coordinated by four O atoms from four isonicotinate ligands and four water mol-ecules in a distorted square-anti-prismatic coodination environment. Adjacent La(III) atoms are bridged by two carboxyl-ate groups from two isonicotinate ligands, forming an extended chain along [001]. These chains are linked through O-H⋯N hydrogen bonds into a three-dimensional network with channels in which the chloride anions form O-H⋯Cl hydrogen bonds. Intra-chain O-H⋯O hydrogen bonds and π-π inter-actions [centroid-centroid distance = 3.908 (2) Å] are also observed.

Related literature

For lanthanide complexes with nicotinic acid, isonicotinic acid and isonicotinic acid N-oxide ligands, see: Cai et al. (2003 ▶); Chen & Fukuzumi (2009 ▶); Cui et al. (1999 ▶); Kay et al. (1972 ▶); Ma et al. (1996 ▶, 1999 ▶); Mao et al. (1998 ▶); Starynowicz (1991 ▶, 1993 ▶); Wu et al. (2008 ▶); Zeng et al. (2000 ▶); Zhang et al. (1999 ▶).

Experimental

Crystal data

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

M = 490.63

Orthorhombic,

a = 8.987 (3) Å

b = 19.769 (3) Å

c = 10.305 (3) Å

V = 1830.8 (9) Å3

Z = 4

Mo Kα radiation

μ = 2.52 mm−1

T = 296 K

0.36 × 0.34 × 0.32 mm

Data collection

Bruker SMART 1000 CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.464, T max = 0.500

9336 measured reflections

1652 independent reflections

1442 reflections with I > 2σ(I)

R int = 0.029

Refinement

R[F 2 > 2σ(F 2)] = 0.025

wR(F 2) = 0.058

S = 1.07

1652 reflections

110 parameters

H-atom parameters constrained

Δρmax = 0.46 e Å−3

Δρmin = −0.83 e Å−3

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812027778/hy2530sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812027778/hy2530Isup2.hkl

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

[La(C6H4NO2)2(H2O)4]Cl	F(000) = 960
Mr = 490.63	Dx = 1.780 Mg m−3
Orthorhombic, Pbcn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 3778 reflections
a = 8.987 (3) Å	θ = 2.5–28.3°
b = 19.769 (3) Å	µ = 2.52 mm−1
c = 10.305 (3) Å	T = 296 K
V = 1830.8 (9) Å3	Block, colorless
Z = 4	0.36 × 0.34 × 0.32 mm

Bruker SMART 1000 CCD diffractometer	1652 independent reflections
Radiation source: fine-focus sealed tube	1442 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.029
φ and ω scans	θmax = 25.2°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −10→10
Tmin = 0.464, Tmax = 0.500	k = −13→23
9336 measured reflections	l = −12→11

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)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.058	H-atom parameters constrained
S = 1.07	w = 1/[σ2(Fo2) + (0.0232P)2 + 2.6828P] where P = (Fo2 + 2Fc2)/3
1652 reflections	(Δ/σ)max = 0.001
110 parameters	Δρmax = 0.46 e Å−3
0 restraints	Δρmin = −0.83 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
O2	0.9557 (3)	0.89408 (12)	−0.0984 (2)	0.0408 (6)
La1	1.0000	1.011578 (11)	0.2500	0.02190 (10)
O1	0.8975 (3)	0.92871 (11)	0.1000 (2)	0.0377 (5)
O3	1.2552 (2)	1.04958 (10)	0.3400 (2)	0.0352 (5)
H3A	1.2917	1.0890	0.3483	0.042*
H3B	1.3240	1.0228	0.3163	0.042*
C1	0.8975 (3)	0.81153 (15)	0.0573 (3)	0.0260 (6)
C2	0.8242 (4)	0.79557 (17)	0.1717 (3)	0.0374 (8)
H2	0.7884	0.8293	0.2262	0.045*
O4	0.7951 (3)	0.95919 (14)	0.3865 (2)	0.0473 (6)
H4C	0.7803	0.9566	0.4678	0.057*
H4D	0.7123	0.9541	0.3480	0.057*
C3	0.9497 (4)	0.75920 (16)	−0.0183 (3)	0.0366 (8)
H3	1.0001	0.7681	−0.0952	0.044*
N1	0.8541 (3)	0.67750 (15)	0.1297 (3)	0.0466 (8)
C5	0.9265 (5)	0.69354 (18)	0.0216 (4)	0.0500 (10)
H5	0.9633	0.6587	−0.0297	0.060*
C6	0.8060 (5)	0.7282 (2)	0.2023 (4)	0.0485 (9)
H6	0.7567	0.7176	0.2790	0.058*
C7	0.9186 (3)	0.88401 (15)	0.0168 (3)	0.0270 (7)
Cl1	0.5000	0.94091 (8)	0.2500	0.0543 (4)

	U11	U22	U33	U12	U13	U23
O2	0.0554 (15)	0.0312 (12)	0.0358 (13)	−0.0011 (11)	0.0088 (11)	0.0112 (10)
La1	0.02877 (15)	0.01764 (15)	0.01929 (14)	0.000	−0.00134 (9)	0.000
O1	0.0418 (13)	0.0273 (12)	0.0441 (13)	−0.0027 (10)	−0.0035 (11)	−0.0106 (10)
O3	0.0358 (12)	0.0247 (11)	0.0450 (12)	−0.0076 (9)	0.0005 (10)	−0.0071 (10)
C1	0.0297 (16)	0.0252 (16)	0.0232 (14)	−0.0039 (13)	−0.0028 (12)	0.0002 (12)
C2	0.048 (2)	0.0331 (18)	0.0316 (17)	−0.0037 (15)	0.0086 (15)	0.0009 (14)
O4	0.0318 (13)	0.0836 (19)	0.0265 (11)	−0.0182 (12)	−0.0036 (9)	0.0118 (12)
C3	0.050 (2)	0.0280 (17)	0.0322 (17)	−0.0020 (15)	0.0090 (15)	0.0005 (14)
N1	0.0507 (19)	0.0318 (16)	0.057 (2)	−0.0095 (14)	0.0008 (16)	0.0117 (15)
C5	0.067 (3)	0.0247 (18)	0.058 (2)	−0.0007 (19)	0.007 (2)	−0.0048 (17)
C6	0.053 (2)	0.047 (2)	0.045 (2)	−0.0104 (18)	0.0123 (19)	0.0156 (18)
C7	0.0253 (17)	0.0245 (16)	0.0312 (16)	−0.0026 (13)	−0.0032 (13)	0.0012 (13)
Cl1	0.0349 (7)	0.0595 (9)	0.0687 (9)	0.000	−0.0172 (6)	0.000

O2—C7	1.249 (4)	C2—C6	1.379 (5)
La1—O1	2.433 (2)	C2—H2	0.9300
La1—O2i	2.465 (2)	O4—H4C	0.8500
La1—O4	2.538 (2)	O4—H4D	0.8500
La1—O3	2.585 (2)	C3—C5	1.378 (5)
O1—C7	1.246 (4)	C3—H3	0.9300
O3—H3A	0.8500	N1—C6	1.323 (5)
O3—H3B	0.8500	N1—C5	1.328 (5)
C1—C3	1.377 (4)	C5—H5	0.9300
C1—C2	1.387 (4)	C6—H6	0.9300
C1—C7	1.504 (4)
C7—O2—La1ii	140.0 (2)	O3—La1—O3iii	146.21 (10)
O1—La1—O1iii	95.35 (11)	C7—O1—La1	149.0 (2)
O1—La1—O2i	148.28 (8)	La1—O3—H3A	130.2
O1iii—La1—O2i	99.69 (8)	La1—O3—H3B	111.2
O1—La1—O2ii	99.69 (8)	H3A—O3—H3B	108.5
O1iii—La1—O2ii	148.28 (8)	C3—C1—C2	118.1 (3)
O2i—La1—O2ii	81.66 (11)	C3—C1—C7	121.0 (3)
O1—La1—O4	78.60 (8)	C2—C1—C7	120.8 (3)
O1iii—La1—O4	69.39 (8)	C6—C2—C1	118.1 (3)
O2i—La1—O4	80.82 (8)	C6—C2—H2	121.0
O2ii—La1—O4	141.00 (8)	C1—C2—H2	121.0
O1—La1—O4iii	69.39 (8)	La1—O4—H4C	133.2
O1iii—La1—O4iii	78.60 (8)	La1—O4—H4D	115.2
O2i—La1—O4iii	141.00 (8)	H4C—O4—H4D	108.4
O2ii—La1—O4iii	80.82 (8)	C1—C3—C5	119.2 (3)
O4—La1—O4iii	131.82 (13)	C1—C3—H3	120.4
O1—La1—O3	139.41 (7)	C5—C3—H3	120.4
O1iii—La1—O3	68.40 (7)	C6—N1—C5	117.0 (3)
O2i—La1—O3	72.31 (8)	N1—C5—C3	123.4 (3)
O2ii—La1—O3	82.19 (8)	N1—C5—H5	118.3
O4—La1—O3	124.28 (7)	C3—C5—H5	118.3
O4iii—La1—O3	70.97 (7)	N1—C6—C2	124.3 (3)
O1—La1—O3iii	68.40 (7)	N1—C6—H6	117.8
O1iii—La1—O3iii	139.41 (7)	C2—C6—H6	117.8
O2i—La1—O3iii	82.19 (8)	O1—C7—O2	125.6 (3)
O2ii—La1—O3iii	72.31 (8)	O1—C7—C1	117.7 (3)
O4—La1—O3iii	70.97 (7)	O2—C7—C1	116.7 (3)
O4iii—La1—O3iii	124.28 (7)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···N1iv	0.85	1.85	2.699 (4)	175
O3—H3B···Cl1v	0.85	2.36	3.212 (2)	175
O4—H4C···O3vi	0.85	2.01	2.860 (3)	180
O4—H4D···Cl1	0.85	2.17	3.024 (3)	180

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3A⋯N1i	0.85	1.85	2.699 (4)	175
O3—H3B⋯Cl1ii	0.85	2.36	3.212 (2)	175
O4—H4C⋯O3iii	0.85	2.01	2.860 (3)	180
O4—H4D⋯Cl1	0.85	2.17	3.024 (3)	180

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