Poly[tris-(μ(4)-5-amino-isophthalato)diaqua-dilanthanum(III)].

The title compound, [La(2)(C(8)H(5)NO(4))(3)(H(2)O)(2)](n), is a three-dimensional network coordination polymer in which each La(III) ion is nine-coordinated by eight carboxyl-ate O atoms from six 5-amino-isophthalate ligands and one O atom from a water mol-ecule. One organic ligand lies on a twofold rotation axis. O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds are observed in the crystal structure.

Related literature

For related literature on metal carboxyl­ate complexes, see: Eddaoudi et al. (2002 ▶); Tao et al. (2000 ▶); Zheng et al. (2004 ▶). For related literature on aromatic polycarboxylic acids, see: Eddaoudi et al. (2000 ▶); Li et al. (1999 ▶); Lo et al. (2000 ▶); Qu et al. (2005 ▶); Rosi et al. (2002 ▶). For the coordination modes of lanthanides, see: Bond et al. (2000 ▶); Saleh et al. (1998 ▶). For bond length and angle data, see: Glunnlaugson et al. (2004 ▶); Zheng et al. (2003 ▶); Drew et al. (2000 ▶).

Experimental

Crystal data

[La2(C8H5NO4)3(H2O)2]

M = 851.24

Orthorhombic,

a = 12.2525 (3) Å

b = 8.0521 (2) Å

c = 25.6820 (6) Å

V = 2533.74 (11) Å3

Z = 4

Mo Kα radiation

μ = 3.41 mm−1

T = 100.0 (1) K

0.36 × 0.31 × 0.06 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2005 ▶) T min = 0.313, T max = 0.822

68438 measured reflections

7718 independent reflections

6892 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.025

wR(F 2) = 0.074

S = 1.16

7718 reflections

208 parameters

5 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 1.54 e Å−3

Δρmin = −1.24 e Å−3

Data collection: APEX2 (Bruker, 2005 ▶); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005 ▶); 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 and PLATON (Spek, 2003 ▶).

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808018849/ci2610sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808018849/ci2610Isup2.hkl

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

[La2(C8H5NO4)3(H2O)2]	F000 = 1640
Mr = 851.24	Dx = 2.221 Mg m−3
Orthorhombic, Pbcn	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P 2n 2ab	Cell parameters from 9864 reflections
a = 12.2525 (3) Å	θ = 2.3–45.2º
b = 8.0521 (2) Å	µ = 3.41 mm−1
c = 25.6820 (6) Å	T = 100.0 (1) K
V = 2533.74 (11) Å3	Plate, pink
Z = 4	0.36 × 0.31 × 0.06 mm

Bruker SMART APEXII CCD area-detector diffractometer	7718 independent reflections
Radiation source: fine-focus sealed tube	6892 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.040
T = 100.0(1) K	θmax = 40.0º
φ and ω scans	θmin = 1.6º
Absorption correction: multi-scan(SADABS; Bruker, 2005)	h = −22→21
Tmin = 0.313, Tmax = 0.822	k = −14→14
68438 measured reflections	l = −45→44

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)] = 0.025	H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.074	w = 1/[σ2(Fo2) + (0.0368P)2 + 1.5159P] where P = (Fo2 + 2Fc2)/3
S = 1.16	(Δ/σ)max = 0.001
7718 reflections	Δρmax = 1.54 e Å−3
208 parameters	Δρmin = −1.24 e Å−3
5 restraints	Extinction correction: none
Primary atom site location: structure-invariant direct methods

Experimental. The data was collected with the Oxford Cyrosystem Cobra low-temperature attachment.

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
La1	0.305761 (5)	0.465168 (9)	0.094499 (3)	0.00725 (3)
O1	0.11915 (9)	0.55822 (16)	0.09118 (5)	0.01427 (19)
O2	0.29520 (8)	0.76545 (14)	0.14936 (5)	0.01260 (17)
O3	0.36750 (11)	0.54193 (13)	0.18450 (5)	0.0161 (2)
O4	0.03641 (8)	0.77482 (13)	0.12749 (5)	0.01283 (17)
O5	−0.11694 (8)	0.16092 (13)	−0.01083 (4)	0.01261 (17)
O6	−0.27525 (9)	0.27524 (13)	−0.03252 (4)	0.01193 (16)
O1W	0.48255 (8)	0.60804 (14)	0.07751 (5)	0.01474 (18)
H1OW	0.5115	0.6313	0.0488	0.018*
H2OW	0.5309	0.6145	0.1009	0.018*
N1	−0.35537 (11)	0.53130 (17)	0.15151 (6)	0.0164 (2)
N2	0.5000	1.2332 (3)	0.2500	0.0265 (5)
C1	−0.16182 (11)	0.57505 (17)	0.13169 (6)	0.0116 (2)
H1	−0.1544	0.6421	0.1610	0.014*
C2	−0.26282 (11)	0.50210 (18)	0.12013 (6)	0.0117 (2)
C3	−0.27434 (10)	0.40880 (17)	0.07446 (6)	0.0112 (2)
H3	−0.3426	0.3692	0.0647	0.013*
C4	−0.18356 (10)	0.37549 (16)	0.04371 (6)	0.0102 (2)
C5	−0.08197 (11)	0.44158 (16)	0.05646 (6)	0.0108 (2)
H5	−0.0209	0.4155	0.0365	0.013*
C6	−0.07239 (11)	0.54677 (16)	0.09915 (6)	0.0100 (2)
C7	0.03462 (10)	0.63224 (16)	0.10726 (6)	0.01037 (19)
C8	0.35819 (11)	0.69799 (17)	0.18250 (6)	0.0111 (2)
C9	0.42765 (11)	0.80015 (16)	0.21813 (6)	0.0114 (2)
C10	0.42555 (12)	0.97334 (16)	0.21897 (6)	0.0123 (2)
H10	0.3747	1.0303	0.1989	0.015*
C11	0.5000	1.0623 (3)	0.2500	0.0135 (3)
C12	0.5000	0.7136 (2)	0.2500	0.0124 (3)
H12	0.5000	0.5981	0.2500	0.015*
C13	−0.19263 (10)	0.26435 (17)	−0.00240 (6)	0.0099 (2)
H1N1	−0.399 (2)	0.443 (2)	0.1564 (11)	0.023 (7)*
H1N2	0.5414 (19)	1.281 (3)	0.2714 (9)	0.028 (7)*
H2N1	−0.342 (2)	0.571 (3)	0.1839 (6)	0.018 (6)*

	U11	U22	U33	U12	U13	U23
La1	0.00651 (4)	0.00736 (4)	0.00789 (4)	−0.00013 (2)	0.00015 (2)	−0.00035 (2)
O1	0.0076 (4)	0.0187 (5)	0.0165 (5)	0.0020 (3)	0.0003 (3)	−0.0007 (4)
O2	0.0128 (4)	0.0130 (4)	0.0120 (5)	0.0016 (3)	−0.0042 (3)	0.0008 (3)
O3	0.0223 (5)	0.0101 (4)	0.0160 (5)	0.0014 (3)	−0.0076 (4)	−0.0013 (3)
O4	0.0122 (4)	0.0111 (4)	0.0153 (5)	−0.0026 (3)	−0.0004 (3)	−0.0009 (3)
O5	0.0127 (4)	0.0129 (4)	0.0122 (5)	0.0030 (3)	−0.0022 (3)	−0.0024 (3)
O6	0.0107 (4)	0.0133 (4)	0.0118 (5)	0.0004 (3)	−0.0025 (3)	−0.0001 (3)
O1W	0.0108 (4)	0.0170 (5)	0.0163 (5)	−0.0029 (3)	0.0008 (3)	0.0023 (4)
N1	0.0108 (5)	0.0231 (6)	0.0153 (6)	−0.0028 (4)	0.0031 (4)	−0.0054 (4)
N2	0.0457 (13)	0.0095 (7)	0.0244 (11)	0.000	−0.0211 (10)	0.000
C1	0.0093 (5)	0.0122 (5)	0.0133 (6)	−0.0010 (3)	0.0002 (4)	−0.0023 (4)
C2	0.0098 (5)	0.0130 (5)	0.0123 (6)	−0.0006 (4)	0.0004 (4)	−0.0012 (4)
C3	0.0098 (4)	0.0119 (5)	0.0120 (6)	−0.0009 (3)	−0.0003 (4)	−0.0010 (4)
C4	0.0109 (5)	0.0092 (5)	0.0104 (6)	−0.0003 (3)	−0.0007 (4)	−0.0009 (4)
C5	0.0102 (4)	0.0107 (5)	0.0114 (6)	−0.0003 (3)	−0.0001 (4)	−0.0004 (4)
C6	0.0086 (5)	0.0095 (5)	0.0120 (6)	−0.0004 (3)	−0.0008 (4)	−0.0002 (4)
C7	0.0088 (4)	0.0114 (5)	0.0109 (5)	−0.0007 (3)	−0.0011 (4)	0.0010 (4)
C8	0.0119 (5)	0.0113 (5)	0.0101 (5)	0.0013 (3)	−0.0021 (4)	−0.0015 (4)
C9	0.0133 (5)	0.0108 (5)	0.0102 (5)	0.0003 (3)	−0.0032 (4)	−0.0008 (4)
C10	0.0164 (5)	0.0093 (5)	0.0113 (6)	0.0018 (3)	−0.0036 (4)	−0.0004 (4)
C11	0.0190 (8)	0.0098 (7)	0.0116 (8)	0.000	−0.0038 (6)	0.000
C12	0.0144 (7)	0.0098 (7)	0.0129 (8)	0.000	−0.0046 (6)	0.000
C13	0.0106 (5)	0.0100 (5)	0.0093 (5)	−0.0003 (3)	−0.0004 (4)	−0.0001 (4)

La1—O1	2.4076 (11)	N1—H2N1	0.91 (1)
La1—O2i	2.4701 (11)	N2—C11	1.377 (3)
La1—O1W	2.4912 (10)	N2—H1N2	0.84 (1)
La1—O3	2.5093 (12)	C1—C6	1.397 (2)
La1—O5ii	2.5585 (11)	C1—C2	1.4016 (19)
La1—O4i	2.6089 (10)	C1—H1	0.93
La1—O6iii	2.6538 (11)	C2—C3	1.400 (2)
La1—O6ii	2.6955 (11)	C3—C4	1.3902 (19)
La1—O2	2.8015 (12)	C3—H3	0.93
O1—C7	1.2643 (18)	C4—C5	1.3927 (18)
O2—C8	1.2708 (17)	C4—C13	1.489 (2)
O2—La1iv	2.4701 (11)	C5—C6	1.390 (2)
O3—C8	1.2628 (17)	C5—H5	0.93
O4—C7	1.2604 (17)	C6—C7	1.4953 (18)
O4—La1iv	2.6089 (10)	C8—C9	1.4961 (19)
O5—C13	1.2651 (17)	C9—C12	1.3933 (17)
O5—La1v	2.5585 (11)	C9—C10	1.3949 (19)
O6—C13	1.2771 (17)	C10—C11	1.4071 (18)
O6—La1iii	2.6538 (11)	C10—H10	0.93
O6—La1v	2.6955 (11)	C11—C10vi	1.4071 (18)
O1W—H1OW	0.84	C12—C9vi	1.3933 (17)
O1W—H2OW	0.84	C12—H12	0.93
N1—C2	1.411 (2)	C13—La1v	3.0017 (14)
N1—H1N1	0.90 (1)
O1—La1—O2i	75.36 (4)	C2—N1—H1N1	115.5 (19)
O1—La1—O1W	132.52 (4)	C2—N1—H2N1	116.3 (18)
O2i—La1—O1W	146.72 (4)	H1N1—N1—H2N1	105 (2)
O1—La1—O3	104.02 (4)	C11—N2—H1N2	117 (2)
O2i—La1—O3	77.64 (4)	C6—C1—C2	119.84 (13)
O1W—La1—O3	77.61 (4)	C6—C1—H1	120.1
O1—La1—O5ii	116.44 (4)	C2—C1—H1	120.1
O2i—La1—O5ii	113.96 (4)	C3—C2—C1	119.43 (12)
O1W—La1—O5ii	73.40 (4)	C3—C2—N1	119.13 (12)
O3—La1—O5ii	139.45 (4)	C1—C2—N1	121.25 (13)
O1—La1—O4i	153.93 (4)	C4—C3—C2	119.92 (12)
O2i—La1—O4i	78.67 (3)	C4—C3—H3	120.0
O1W—La1—O4i	71.56 (4)	C2—C3—H3	120.0
O3—La1—O4i	67.80 (4)	C3—C4—C5	120.51 (13)
O5ii—La1—O4i	76.42 (4)	C3—C4—C13	120.55 (11)
O1—La1—O6iii	66.41 (4)	C5—C4—C13	118.91 (12)
O2i—La1—O6iii	141.66 (3)	C6—C5—C4	119.58 (13)
O1W—La1—O6iii	69.74 (4)	C6—C5—H5	120.2
O3—La1—O6iii	113.64 (3)	C4—C5—H5	120.2
O5ii—La1—O6iii	82.01 (4)	C5—C6—C1	120.32 (12)
O4i—La1—O6iii	139.64 (3)	C5—C6—C7	117.66 (12)
O1—La1—O6ii	81.54 (4)	C1—C6—C7	121.98 (12)
O2i—La1—O6ii	71.63 (4)	O4—C7—O1	123.35 (13)
O1W—La1—O6ii	123.26 (4)	O4—C7—C6	119.47 (12)
O3—La1—O6ii	146.29 (3)	O1—C7—C6	117.12 (12)
O5ii—La1—O6ii	49.86 (3)	O3—C8—O2	120.49 (13)
O4i—La1—O6ii	92.45 (3)	O3—C8—C9	118.09 (12)
O6iii—La1—O6ii	99.18 (3)	O2—C8—C9	121.33 (12)
O1—La1—O2	72.86 (4)	O3—C8—La1	55.20 (8)
O2i—La1—O2	104.59 (4)	O2—C8—La1	68.49 (8)
O1W—La1—O2	74.31 (4)	C9—C8—La1	157.57 (9)
O3—La1—O2	48.55 (3)	C12—C9—C10	120.17 (13)
O5ii—La1—O2	141.45 (3)	C12—C9—C8	116.50 (12)
O4i—La1—O2	112.21 (3)	C10—C9—C8	123.28 (13)
O6iii—La1—O2	67.38 (3)	C9—C10—C11	120.37 (14)
O6ii—La1—O2	154.13 (3)	C9—C10—H10	119.8
C7—O1—La1	155.94 (10)	C11—C10—H10	119.8
C8—O2—La1iv	164.67 (10)	N2—C11—C10	120.59 (9)
C8—O2—La1	86.55 (8)	N2—C11—C10vi	120.59 (9)
La1iv—O2—La1	107.35 (4)	C10—C11—C10vi	118.81 (18)
C8—O3—La1	100.39 (9)	C9vi—C12—C9	119.99 (18)
C7—O4—La1iv	114.46 (9)	C9vi—C12—H12	120.0
C13—O5—La1v	97.67 (9)	C9—C12—H12	120.0
C13—O6—La1iii	121.94 (9)	O5—C13—O6	121.52 (13)
C13—O6—La1v	90.94 (8)	O5—C13—C4	118.50 (12)
La1iii—O6—La1v	105.27 (4)	O6—C13—C4	119.99 (12)
La1—O1W—H1OW	128.6	O5—C13—La1v	57.64 (7)
La1—O1W—H2OW	120.9	O6—C13—La1v	63.88 (8)
H1OW—O1W—H2OW	108.3	C4—C13—La1v	175.99 (9)
O2i—La1—O1—C7	81.4 (3)	La1—O3—C8—O2	21.93 (16)
O1W—La1—O1—C7	−77.4 (3)	La1—O3—C8—C9	−154.83 (11)
O3—La1—O1—C7	8.5 (3)	La1iv—O2—C8—O3	−174.7 (3)
O5ii—La1—O1—C7	−168.8 (2)	La1—O2—C8—O3	−19.25 (14)
O4i—La1—O1—C7	76.4 (3)	La1iv—O2—C8—C9	1.9 (5)
O6iii—La1—O1—C7	−101.5 (3)	La1—O2—C8—C9	157.41 (13)
O6ii—La1—O1—C7	154.5 (3)	La1iv—O2—C8—La1	−155.5 (4)
O2—La1—O1—C7	−29.2 (3)	O1—La1—C8—O3	120.56 (10)
C13ii—La1—O1—C7	172.0 (3)	O2i—La1—C8—O3	45.09 (10)
C8—La1—O1—C7	−13.0 (3)	O1W—La1—C8—O3	−104.47 (10)
O1—La1—O2—C8	138.62 (9)	O5ii—La1—C8—O3	−97.27 (11)
O2i—La1—O2—C8	69.33 (7)	O4i—La1—C8—O3	−33.35 (10)
O1W—La1—O2—C8	−76.18 (9)	O6iii—La1—C8—O3	−173.07 (10)
O3—La1—O2—C8	10.99 (8)	O6ii—La1—C8—O3	58.48 (19)
O5ii—La1—O2—C8	−110.23 (9)	O2—La1—C8—O3	159.76 (15)
O4i—La1—O2—C8	−14.18 (9)	C13ii—La1—C8—O3	−82.2 (2)
O6iii—La1—O2—C8	−150.35 (9)	O1—La1—C8—O2	−39.20 (9)
O6ii—La1—O2—C8	147.23 (9)	O2i—La1—C8—O2	−114.68 (7)
C13ii—La1—O2—C8	−148.28 (9)	O1W—La1—C8—O2	95.77 (9)
O1—La1—O2—La1iv	−47.98 (4)	O3—La1—C8—O2	−159.76 (15)
O2i—La1—O2—La1iv	−117.27 (6)	O5ii—La1—C8—O2	102.97 (9)
O1W—La1—O2—La1iv	97.22 (5)	O4i—La1—C8—O2	166.88 (8)
O3—La1—O2—La1iv	−175.61 (7)	O6iii—La1—C8—O2	27.17 (8)
O5ii—La1—O2—La1iv	63.17 (6)	O6ii—La1—C8—O2	−101.28 (16)
O4i—La1—O2—La1iv	159.22 (4)	C13ii—La1—C8—O2	118.03 (17)
O6iii—La1—O2—La1iv	23.04 (4)	O1—La1—C8—C9	−159.9 (3)
O6ii—La1—O2—La1iv	−39.37 (10)	O2i—La1—C8—C9	124.7 (3)
C13ii—La1—O2—La1iv	25.12 (10)	O1W—La1—C8—C9	−24.9 (2)
C8—La1—O2—La1iv	173.40 (11)	O3—La1—C8—C9	79.6 (3)
O1—La1—O3—C8	−62.50 (10)	O5ii—La1—C8—C9	−17.7 (3)
O2i—La1—O3—C8	−133.75 (10)	O4i—La1—C8—C9	46.2 (3)
O1W—La1—O3—C8	68.68 (10)	O6iii—La1—C8—C9	−93.5 (3)
O5ii—La1—O3—C8	113.71 (10)	O6ii—La1—C8—C9	138.1 (2)
O4i—La1—O3—C8	143.60 (11)	O2—La1—C8—C9	−120.7 (3)
O6iii—La1—O3—C8	7.57 (11)	C13ii—La1—C8—C9	−2.6 (4)
O6ii—La1—O3—C8	−158.30 (8)	O3—C8—C9—C12	1.7 (2)
O2—La1—O3—C8	−11.23 (8)	O2—C8—C9—C12	−175.02 (12)
C13ii—La1—O3—C8	152.93 (9)	La1—C8—C9—C12	−64.5 (3)
C6—C1—C2—C3	−3.4 (2)	O3—C8—C9—C10	179.15 (15)
C6—C1—C2—N1	−178.49 (14)	O2—C8—C9—C10	2.4 (2)
C1—C2—C3—C4	6.3 (2)	La1—C8—C9—C10	112.9 (2)
N1—C2—C3—C4	−178.49 (14)	C12—C9—C10—C11	3.2 (2)
C2—C3—C4—C5	−3.4 (2)	C8—C9—C10—C11	−174.17 (12)
C2—C3—C4—C13	174.65 (13)	C9—C10—C11—N2	178.42 (11)
C3—C4—C5—C6	−2.5 (2)	C9—C10—C11—C10vi	−1.58 (11)
C13—C4—C5—C6	179.43 (13)	C10—C9—C12—C9vi	−1.58 (11)
C4—C5—C6—C1	5.4 (2)	C8—C9—C12—C9vi	175.93 (14)
C4—C5—C6—C7	−172.14 (13)	La1v—O5—C13—O6	0.96 (15)
C2—C1—C6—C5	−2.4 (2)	La1v—O5—C13—C4	−178.75 (10)
C2—C1—C6—C7	174.99 (13)	La1iii—O6—C13—O5	−109.60 (13)
La1iv—O4—C7—O1	29.15 (18)	La1v—O6—C13—O5	−0.90 (14)
La1iv—O4—C7—C6	−147.91 (10)	La1iii—O6—C13—C4	70.10 (15)
La1—O1—C7—O4	42.8 (3)	La1v—O6—C13—C4	178.80 (11)
La1—O1—C7—C6	−140.0 (2)	La1iii—O6—C13—La1v	−108.70 (8)
C5—C6—C7—O4	147.88 (14)	C3—C4—C13—O5	−138.65 (14)
C1—C6—C7—O4	−29.6 (2)	C5—C4—C13—O5	39.5 (2)
C5—C6—C7—O1	−29.36 (19)	C3—C4—C13—O6	41.6 (2)
C1—C6—C7—O1	153.14 (14)	C5—C4—C13—O6	−140.26 (14)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1OW···O5iv	0.84	2.02	2.8354 (16)	164
O1W—H2OW···N1vii	0.84	2.02	2.817 (2)	157
N1—H1N1···O4viii	0.90 (1)	2.28 (2)	3.0929 (17)	150 (3)
N2—H1N2···O4ix	0.84 (1)	2.60 (2)	3.1953 (12)	129 (2)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O1W—H1OW⋯O5i	0.84	2.02	2.8354 (16)	164
O1W—H2OW⋯N1ii	0.84	2.02	2.817 (2)	157
N1—H1N1⋯O4iii	0.90 (1)	2.28 (2)	3.0929 (17)	150 (3)
N2—H1N2⋯O4iv	0.84 (1)	2.60 (2)	3.1953 (12)	129 (2)

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