Poly[(μ(4)-benzene-1,3,5-tricarboxyl-ato)bis-(dimethyl sulfoxide-κO)-neodymium(III)].

The asymmetric unit of the title compound, [Nd(C(9)H(3)O(6))(C(2)H(6)OS)(2)](n), contains one Nd(3+) ion, one benzene-1,3,5-tricarb-oxy-lic ligand and two coordinating dimethyl sulfoxide mol-ecules. The Nd(3+) ion is coordinated by six O atoms from four carboxyl-ate groups of the benzene-1,3,5-tricarboxyl-ate ligands and two O atoms from two dimethyl sulfoxide mol-ecules. The metal-organic cluster formed upon symmetry expansion of the asymmetric unit consists of two metal atoms and four benzene-1,3,5-tricarboxyl-ate groups, creating a paddle-wheel-type building block arrangement. The remaining coordination sites are occupied by additional benzene-1,3,5-tricarboxyl-ate groups and dimethyl sulfoxide mol-ecules, forming a three-dimensional polymeric rare earth metal-organic framework structure.

Related literature

For metal-organic framework structures with adsorption, catalytic and fluorescence properties, see: Sun et al. (2006 ▶); Ravon et al. (2008 ▶); Allendorf et al. (2009 ▶). For isostructural rare earth complexes, see: Thirumurugan & Natarajan (2004 ▶); For rare earth coordination polymers, see: Guo et al. (2006 ▶).

Experimental

Crystal data

[Nd(C9H3O6)(C2H6OS)2]

M = 507.61

Monoclinic,

a = 10.380 (2) Å

b = 10.752 (3) Å

c = 16.025 (4) Å

β = 106.419 (4)°

V = 1715.6 (7) Å3

Z = 4

Mo Kα radiation

μ = 3.31 mm−1

T = 273 K

0.50 × 0.40 × 0.40 mm

Data collection

Bruker APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2008 ▶) T min = 0.289, T max = 0.351

8925 measured reflections

3008 independent reflections

2453 reflections with I > 2σ(I)

R int = 0.049

Refinement

R[F 2 > 2σ(F 2)] = 0.039

wR(F 2) = 0.082

S = 0.98

3008 reflections

221 parameters

H-atom parameters constrained

Δρmax = 1.92 e Å−3

Δρmin = −0.83 e Å−3

Data collection: SMART (Bruker, 2001 ▶); cell refinement: SAINT (Bruker, 2001 ▶); 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) I, global. DOI: 10.1107/S1600536811049622/jj2108sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811049622/jj2108Isup2.hkl

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

[Nd(C9H3O6)(C2H6OS)2]	F(000) = 996
Mr = 507.61	Dx = 1.965 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2282 reflections
a = 10.380 (2) Å	θ = 2.3–24.8°
b = 10.752 (3) Å	µ = 3.31 mm−1
c = 16.025 (4) Å	T = 273 K
β = 106.419 (4)°	Rod, purple
V = 1715.6 (7) Å3	0.50 × 0.40 × 0.40 mm
Z = 4

Bruker APEX CCD diffractometer	3008 independent reflections
Radiation source: fine-focus sealed tube	2453 reflections with I > 2σ(I)
graphite	Rint = 0.049
Detector resolution: 8.33 pixels mm-1	θmax = 25.0°, θmin = 2.1°
phi and ω scans	h = −11→12
Absorption correction: multi-scan (SADABS; Sheldrick, 2008)	k = −10→12
Tmin = 0.289, Tmax = 0.351	l = −18→19
8925 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)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082	H-atom parameters constrained
S = 0.98	w = 1/[σ2(Fo2) + (0.0335P)2] where P = (Fo2 + 2Fc2)/3
3008 reflections	(Δ/σ)max < 0.001
221 parameters	Δρmax = 1.92 e Å−3
0 restraints	Δρmin = −0.83 e Å−3

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	0.36554 (3)	0.12931 (3)	0.02773 (2)	0.01539 (12)
S1	0.0680 (2)	0.2768 (2)	−0.08861 (14)	0.0492 (6)
S2	0.3373 (3)	0.4585 (2)	0.08367 (18)	0.0664 (8)
O1	0.1446 (4)	0.0876 (4)	0.0571 (3)	0.0280 (11)
O2	0.2784 (4)	0.2139 (4)	0.1508 (3)	0.0301 (11)
O3	−0.3430 (4)	0.0586 (4)	0.0532 (3)	0.0297 (11)
O4	−0.4178 (4)	0.1981 (4)	0.1279 (3)	0.0360 (12)
O5	0.0801 (4)	0.4650 (4)	0.3619 (3)	0.0268 (11)
O6	−0.0472 (4)	0.3271 (4)	0.4070 (3)	0.0309 (11)
O7	0.1768 (5)	0.1920 (5)	−0.1004 (3)	0.0462 (14)
O8	0.3616 (5)	0.3615 (4)	0.0214 (3)	0.0476 (14)
C1	0.1662 (6)	0.1639 (5)	0.1191 (4)	0.0204 (15)
C2	0.0514 (6)	0.1983 (6)	0.1562 (4)	0.0179 (14)
C3	−0.0760 (6)	0.1517 (5)	0.1195 (4)	0.0196 (14)
H3	−0.0916	0.0987	0.0719	0.024*
C4	−0.1821 (6)	0.1837 (6)	0.1535 (4)	0.0190 (14)
C5	−0.1545 (6)	0.2560 (5)	0.2286 (4)	0.0202 (15)
H5	−0.2228	0.2735	0.2540	0.024*
C6	−0.0262 (6)	0.3024 (5)	0.2661 (4)	0.0165 (13)
C7	0.0737 (6)	0.2764 (5)	0.2272 (4)	0.0196 (14)
H7	0.1579	0.3123	0.2494	0.024*
C8	−0.3236 (6)	0.1436 (6)	0.1090 (4)	0.0223 (15)
C9	0.0043 (6)	0.3722 (6)	0.3517 (4)	0.0204 (14)
C10	0.3202 (10)	0.6008 (7)	0.0260 (7)	0.080 (3)
H10A	0.3911	0.6083	−0.0013	0.121*
H10B	0.3251	0.6687	0.0657	0.121*
H10C	0.2350	0.6025	−0.0176	0.121*
C11	0.4971 (10)	0.4797 (10)	0.1533 (7)	0.106 (4)
H11A	0.5345	0.4005	0.1752	0.159*
H11B	0.4922	0.5318	0.2010	0.159*
H11C	0.5531	0.5186	0.1224	0.159*
C12	0.0497 (10)	0.3915 (8)	−0.1710 (6)	0.075 (3)
H12A	0.1285	0.4430	−0.1580	0.113*
H12B	−0.0275	0.4420	−0.1733	0.113*
H12C	0.0383	0.3515	−0.2262	0.113*
C13	−0.0810 (8)	0.1947 (9)	−0.1314 (7)	0.079 (3)
H13A	−0.0857	0.1672	−0.1892	0.119*
H13B	−0.1561	0.2478	−0.1333	0.119*
H13C	−0.0832	0.1239	−0.0953	0.119*

	U11	U22	U33	U12	U13	U23
Nd1	0.01401 (19)	0.01665 (19)	0.01629 (19)	0.00024 (16)	0.00554 (13)	−0.00076 (15)
S1	0.0391 (12)	0.0561 (14)	0.0477 (14)	0.0094 (11)	0.0047 (10)	0.0119 (10)
S2	0.102 (2)	0.0324 (12)	0.082 (2)	−0.0009 (13)	0.0536 (17)	−0.0043 (12)
O1	0.024 (3)	0.037 (3)	0.027 (3)	−0.002 (2)	0.012 (2)	−0.012 (2)
O2	0.019 (3)	0.037 (3)	0.037 (3)	−0.004 (2)	0.014 (2)	−0.011 (2)
O3	0.032 (3)	0.024 (3)	0.028 (3)	−0.003 (2)	0.001 (2)	−0.009 (2)
O4	0.014 (3)	0.049 (3)	0.045 (3)	−0.001 (2)	0.008 (2)	−0.017 (3)
O5	0.031 (3)	0.028 (3)	0.023 (3)	−0.011 (2)	0.009 (2)	−0.006 (2)
O6	0.033 (3)	0.039 (3)	0.025 (3)	−0.011 (2)	0.015 (2)	−0.013 (2)
O7	0.032 (3)	0.065 (4)	0.045 (4)	0.019 (3)	0.017 (3)	0.012 (3)
O8	0.071 (4)	0.023 (3)	0.053 (4)	−0.001 (3)	0.025 (3)	−0.009 (2)
C1	0.019 (4)	0.023 (4)	0.021 (4)	0.001 (3)	0.010 (3)	0.004 (3)
C2	0.016 (3)	0.024 (4)	0.015 (3)	−0.002 (3)	0.008 (3)	0.000 (3)
C3	0.020 (3)	0.023 (4)	0.015 (3)	0.002 (3)	0.003 (3)	−0.003 (3)
C4	0.017 (3)	0.023 (3)	0.019 (4)	0.000 (3)	0.007 (3)	0.000 (3)
C5	0.014 (3)	0.023 (4)	0.025 (4)	−0.002 (3)	0.009 (3)	−0.005 (3)
C6	0.015 (3)	0.015 (3)	0.018 (4)	0.002 (3)	0.002 (3)	0.001 (3)
C7	0.015 (3)	0.021 (3)	0.021 (4)	−0.001 (3)	0.002 (3)	0.000 (3)
C8	0.025 (4)	0.021 (4)	0.020 (4)	−0.004 (3)	0.004 (3)	0.004 (3)
C9	0.015 (3)	0.028 (4)	0.019 (4)	0.001 (3)	0.007 (3)	−0.006 (3)
C10	0.091 (8)	0.038 (6)	0.118 (10)	0.004 (5)	0.038 (7)	−0.004 (5)
C11	0.112 (10)	0.112 (10)	0.072 (9)	0.054 (8)	−0.009 (7)	−0.003 (7)
C12	0.098 (8)	0.054 (6)	0.065 (7)	0.008 (5)	0.009 (6)	0.035 (5)
C13	0.029 (5)	0.106 (8)	0.092 (9)	−0.007 (5)	−0.001 (5)	−0.004 (7)

Nd1—O3i	2.376 (4)	C1—C2	1.519 (8)
Nd1—O6ii	2.403 (4)	C2—C3	1.381 (8)
Nd1—O5iii	2.451 (4)	C2—C7	1.380 (8)
Nd1—O4iv	2.478 (4)	C3—C4	1.401 (8)
Nd1—O7	2.497 (5)	C3—H3	0.9300
Nd1—O8	2.498 (4)	C4—C5	1.394 (8)
Nd1—O1	2.509 (4)	C4—C8	1.503 (8)
Nd1—O2	2.559 (4)	C5—C6	1.390 (8)
Nd1—C1	2.878 (6)	C5—H5	0.9300
S1—O7	1.505 (5)	C6—C7	1.381 (8)
S1—C13	1.744 (8)	C6—C9	1.515 (8)
S1—C12	1.777 (8)	C7—H7	0.9300
S2—O8	1.513 (5)	C10—H10A	0.9600
S2—C11	1.733 (10)	C10—H10B	0.9600
S2—C10	1.770 (9)	C10—H10C	0.9600
O1—C1	1.258 (7)	C11—H11A	0.9600
O2—C1	1.253 (7)	C11—H11B	0.9600
O3—C8	1.255 (7)	C11—H11C	0.9600
O3—Nd1i	2.376 (4)	C12—H12A	0.9600
O4—C8	1.249 (7)	C12—H12B	0.9600
O4—Nd1v	2.478 (4)	C12—H12C	0.9600
O5—C9	1.253 (7)	C13—H13A	0.9600
O5—Nd1vi	2.451 (4)	C13—H13B	0.9600
O6—C9	1.255 (7)	C13—H13C	0.9600
O6—Nd1vii	2.403 (4)
O3i—Nd1—O6ii	74.21 (15)	O1—C1—C2	118.9 (5)
O3i—Nd1—O5iii	75.39 (15)	O2—C1—Nd1	62.7 (3)
O6ii—Nd1—O5iii	131.26 (14)	O1—C1—Nd1	60.5 (3)
O3i—Nd1—O4iv	122.58 (15)	C2—C1—Nd1	170.6 (4)
O6ii—Nd1—O4iv	89.06 (16)	C3—C2—C7	119.2 (5)
O5iii—Nd1—O4iv	76.48 (15)	C3—C2—C1	120.5 (5)
O3i—Nd1—O7	81.22 (16)	C7—C2—C1	120.3 (5)
O6ii—Nd1—O7	70.85 (15)	C2—C3—C4	120.6 (6)
O5iii—Nd1—O7	139.05 (16)	C2—C3—H3	119.7
O4iv—Nd1—O7	144.05 (17)	C4—C3—H3	119.7
O3i—Nd1—O8	146.04 (16)	C5—C4—C3	118.7 (6)
O6ii—Nd1—O8	77.17 (15)	C5—C4—C8	120.3 (5)
O5iii—Nd1—O8	138.39 (15)	C3—C4—C8	121.0 (5)
O4iv—Nd1—O8	74.30 (16)	C6—C5—C4	120.8 (5)
O7—Nd1—O8	72.36 (17)	C6—C5—H5	119.6
O3i—Nd1—O1	89.81 (14)	C4—C5—H5	119.6
O6ii—Nd1—O1	139.36 (15)	C7—C6—C5	118.8 (5)
O5iii—Nd1—O1	76.81 (14)	C7—C6—C9	121.2 (5)
O4iv—Nd1—O1	129.95 (14)	C5—C6—C9	119.9 (5)
O7—Nd1—O1	69.90 (15)	C2—C7—C6	121.6 (6)
O8—Nd1—O1	100.41 (15)	C2—C7—H7	119.2
O3i—Nd1—O2	136.16 (14)	C6—C7—H7	119.2
O6ii—Nd1—O2	147.93 (15)	O4—C8—O3	122.4 (6)
O5iii—Nd1—O2	76.07 (14)	O4—C8—C4	118.6 (5)
O4iv—Nd1—O2	81.29 (14)	O3—C8—C4	119.1 (6)
O7—Nd1—O2	99.90 (15)	O5—C9—O6	126.3 (6)
O8—Nd1—O2	70.79 (15)	O5—C9—C6	118.4 (5)
O1—Nd1—O2	51.48 (13)	O6—C9—C6	115.3 (5)
O3i—Nd1—C1	114.43 (16)	S2—C10—H10A	109.5
O6ii—Nd1—C1	150.90 (16)	S2—C10—H10B	109.5
O5iii—Nd1—C1	77.15 (15)	H10A—C10—H10B	109.5
O4iv—Nd1—C1	106.46 (17)	S2—C10—H10C	109.5
O7—Nd1—C1	82.76 (16)	H10A—C10—H10C	109.5
O8—Nd1—C1	83.44 (16)	H10B—C10—H10C	109.5
O1—Nd1—C1	25.87 (15)	S2—C11—H11A	109.5
O2—Nd1—C1	25.79 (15)	S2—C11—H11B	109.5
O7—S1—C13	104.9 (4)	H11A—C11—H11B	109.5
O7—S1—C12	104.7 (4)	S2—C11—H11C	109.5
C13—S1—C12	99.3 (5)	H11A—C11—H11C	109.5
O8—S2—C11	102.0 (4)	H11B—C11—H11C	109.5
O8—S2—C10	105.2 (4)	S1—C12—H12A	109.5
C11—S2—C10	99.2 (5)	S1—C12—H12B	109.5
C1—O1—Nd1	93.7 (4)	H12A—C12—H12B	109.5
C1—O2—Nd1	91.5 (4)	S1—C12—H12C	109.5
C8—O3—Nd1i	168.4 (4)	H12A—C12—H12C	109.5
C8—O4—Nd1v	109.4 (4)	H12B—C12—H12C	109.5
C9—O5—Nd1vi	132.6 (4)	S1—C13—H13A	109.5
C9—O6—Nd1vii	145.7 (4)	S1—C13—H13B	109.5
S1—O7—Nd1	120.2 (3)	H13A—C13—H13B	109.5
S2—O8—Nd1	131.7 (3)	S1—C13—H13C	109.5
O2—C1—O1	122.5 (5)	H13A—C13—H13C	109.5
O2—C1—C2	118.6 (5)	H13B—C13—H13C	109.5
O3i—Nd1—O1—C1	162.7 (4)	O7—Nd1—C1—O2	−131.4 (4)
O6ii—Nd1—O1—C1	−132.2 (4)	O8—Nd1—C1—O2	−58.4 (4)
O5iii—Nd1—O1—C1	87.7 (4)	O1—Nd1—C1—O2	170.7 (6)
O4iv—Nd1—O1—C1	28.3 (4)	O3i—Nd1—C1—O1	−19.0 (4)
O7—Nd1—O1—C1	−116.5 (4)	O6ii—Nd1—C1—O1	82.6 (5)
O8—Nd1—O1—C1	−49.8 (4)	O5iii—Nd1—C1—O1	−86.2 (4)
O2—Nd1—O1—C1	5.1 (3)	O4iv—Nd1—C1—O1	−157.7 (4)
O3i—Nd1—O2—C1	−38.5 (4)	O7—Nd1—C1—O1	57.9 (4)
O6ii—Nd1—O2—C1	118.6 (4)	O8—Nd1—C1—O1	130.8 (4)
O5iii—Nd1—O2—C1	−89.2 (4)	O2—Nd1—C1—O1	−170.7 (6)
O4iv—Nd1—O2—C1	−167.4 (4)	O2—C1—C2—C3	175.7 (6)
O7—Nd1—O2—C1	49.1 (4)	O1—C1—C2—C3	−3.3 (9)
O8—Nd1—O2—C1	116.3 (4)	O2—C1—C2—C7	−4.5 (9)
O1—Nd1—O2—C1	−5.2 (3)	O1—C1—C2—C7	176.5 (6)
C13—S1—O7—Nd1	−123.4 (4)	C7—C2—C3—C4	0.4 (9)
C12—S1—O7—Nd1	132.5 (4)	C1—C2—C3—C4	−179.8 (5)
O3i—Nd1—O7—S1	144.9 (3)	C2—C3—C4—C5	−4.5 (9)
O6ii—Nd1—O7—S1	−138.8 (4)	C2—C3—C4—C8	174.1 (5)
O5iii—Nd1—O7—S1	89.5 (4)	C3—C4—C5—C6	4.1 (9)
O4iv—Nd1—O7—S1	−79.4 (4)	C8—C4—C5—C6	−174.5 (5)
O8—Nd1—O7—S1	−56.7 (3)	C4—C5—C6—C7	0.5 (9)
O1—Nd1—O7—S1	51.9 (3)	C4—C5—C6—C9	−175.2 (6)
O2—Nd1—O7—S1	9.4 (3)	C3—C2—C7—C6	4.4 (9)
C1—Nd1—O7—S1	28.7 (3)	C1—C2—C7—C6	−175.4 (5)
C11—S2—O8—Nd1	87.3 (5)	C5—C6—C7—C2	−4.9 (9)
C10—S2—O8—Nd1	−169.6 (4)	C9—C6—C7—C2	170.7 (6)
O3i—Nd1—O8—S2	157.4 (3)	Nd1v—O4—C8—O3	−6.6 (7)
O6ii—Nd1—O8—S2	−169.6 (4)	Nd1v—O4—C8—C4	171.9 (4)
O5iii—Nd1—O8—S2	−29.9 (5)	Nd1i—O3—C8—O4	−105 (2)
O4iv—Nd1—O8—S2	−76.9 (4)	Nd1i—O3—C8—C4	76 (2)
O7—Nd1—O8—S2	116.7 (4)	C5—C4—C8—O4	16.2 (9)
O1—Nd1—O8—S2	51.9 (4)	C3—C4—C8—O4	−162.4 (6)
O2—Nd1—O8—S2	9.2 (4)	C5—C4—C8—O3	−165.3 (6)
C1—Nd1—O8—S2	32.3 (4)	C3—C4—C8—O3	16.1 (9)
Nd1—O2—C1—O1	9.6 (6)	Nd1vi—O5—C9—O6	−14.0 (10)
Nd1—O2—C1—C2	−169.4 (5)	Nd1vi—O5—C9—C6	168.5 (4)
Nd1—O1—C1—O2	−9.8 (7)	Nd1vii—O6—C9—O5	32.1 (11)
Nd1—O1—C1—C2	169.2 (5)	Nd1vii—O6—C9—C6	−150.3 (5)
O3i—Nd1—C1—O2	151.7 (3)	C7—C6—C9—O5	43.1 (8)
O6ii—Nd1—C1—O2	−106.7 (5)	C5—C6—C9—O5	−141.3 (6)
O5iii—Nd1—C1—O2	84.5 (4)	C7—C6—C9—O6	−134.6 (6)
O4iv—Nd1—C1—O2	13.0 (4)	C5—C6—C9—O6	40.9 (8)