Poly[(μ(4)-benzene-1,3,5-tricarboxyl-ato)bis-(N,N-dimethyl-formamide)-cerium(III)].

The asymmetric unit of the title rare earth coordination polymer, [Ce(C(9)H(3)O(6))(C(3)H(7)NO)(2)](n), contains one eight-coordinated Ce(3+) ion, one benzene-1,3,5-tricarboxyl-ate (BTC) ligand and two coordinated N,N-dimethyl-formamide (DMF) mol-ecules. The Ce(3+) ion is coordinated by six O atoms from four carboxyl-ate groups of the BTC ligands and by two O atoms from two terminal DMF mol-ecules.

Related literature

Metal-organic framework (MOF) design and construction is currently a flourishing field of research owing to the intriguing mol­ecular topologies and the potentially exploitable adsorption, catalytic, fluorescence, and magnetic properties, see: Chen et al. (2006 ▶); Serre et al. (2007 ▶); Zhang et al. (2007 ▶). As functional metal centers, rare earth metals are attracting increasing attention from synthesis chemists for their coordination properties and special chemical characteristics arising from 4f electrons and their propensity to form isostructural complexes, see: Thirumurugan et al. (2004 ▶); Long et al. (2001 ▶).

Experimental

Crystal data

[Ce(C9H3O6)(C3H7NO)2]

M = 493.43

Monoclinic,

a = 10.6994 (11) Å

b = 13.6773 (14) Å

c = 12.1961 (13) Å

β = 101.574 (2)°

V = 1748.5 (3) Å3

Z = 4

Mo Kα radiation

μ = 2.65 mm−1

T = 298 K

0.8 × 0.6 × 0.5 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.226, T max = 0.351

9223 measured reflections

3087 independent reflections

2516 reflections with I > 2σ(I)

R int = 0.059

Refinement

R[F 2 > 2σ(F 2)] = 0.046

wR(F 2) = 0.076

S = 1.02

3087 reflections

239 parameters

H-atom parameters constrained

Δρmax = 1.14 e Å−3

Δρmin = −1.05 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: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S160053681102277X/qm2010sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681102277X/qm2010Isup2.hkl

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

[Ce(C9H3O6)(C3H7NO)2]	Z = 4
Mr = 493.43	F(000) = 972
Monoclinic, P21/n	Dx = 1.874 Mg m−3
a = 10.6994 (11) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.6773 (14) Å	µ = 2.65 mm−1
c = 12.1961 (13) Å	T = 298 K
β = 101.574 (2)°	Rod, colorless
V = 1748.5 (3) Å3	0.8 × 0.6 × 0.5 mm

Bruker SMART CCD area-detector diffractometer	3087 independent reflections
Radiation source: fine-focus sealed tube	2516 reflections with I > 2σ(I)
graphite	Rint = 0.059
φ and ω scans	θmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −9→12
Tmin = 0.226, Tmax = 0.351	k = −16→16
9223 measured reflections	l = −13→14

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)] = 0.046	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.076	H-atom parameters constrained
S = 1.01	w = 1/[σ2(Fo2) + (0.0173P)2] where P = (Fo2 + 2Fc2)/3
3087 reflections	(Δ/σ)max = 0.008
239 parameters	Δρmax = 1.14 e Å−3
0 restraints	Δρmin = −1.05 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
Ce1	0.62306 (3)	1.03609 (3)	0.39566 (3)	0.01481 (11)
C1	0.6993 (6)	0.9240 (4)	0.6584 (5)	0.0170 (15)
C2	0.8218 (6)	0.8724 (4)	0.7133 (6)	0.0188 (15)
C3	0.9313 (6)	0.8882 (4)	0.6695 (5)	0.0189 (15)
H3	0.9285	0.9309	0.6096	0.023*
C4	1.0448 (6)	0.8403 (4)	0.7153 (5)	0.0174 (15)
C5	1.0469 (6)	0.7730 (4)	0.7994 (5)	0.0179 (15)
H5	1.1210	0.7378	0.8264	0.021*
C6	0.9388 (6)	0.7571 (4)	0.8446 (5)	0.0178 (15)
C7	0.8280 (6)	0.8097 (4)	0.8014 (5)	0.0206 (15)
H7	0.7567	0.8018	0.8334	0.025*
C8	0.9393 (6)	0.6846 (5)	0.9368 (6)	0.0184 (15)
C9	0.8386 (6)	1.1342 (4)	0.3310 (6)	0.0189 (15)
C10	0.8855 (7)	0.8868 (5)	0.3589 (7)	0.0347 (19)
H10	0.9423	0.8752	0.4260	0.042*
C11	0.8492 (8)	0.9013 (7)	0.1589 (7)	0.068 (3)
H11A	0.7749	0.9368	0.1690	0.102*
H11B	0.8236	0.8408	0.1212	0.102*
H11C	0.8959	0.9396	0.1148	0.102*
C12	1.0614 (7)	0.8523 (6)	0.2683 (8)	0.061 (3)
H12A	1.1029	0.9018	0.2327	0.091*
H12B	1.0622	0.7915	0.2290	0.091*
H12C	1.1057	0.8444	0.3445	0.091*
C13	0.4387 (8)	0.9287 (5)	0.1597 (7)	0.038 (2)
H13	0.3729	0.9378	0.1982	0.046*
C14	0.2840 (8)	0.8444 (6)	0.0187 (8)	0.068 (3)
H14A	0.2850	0.7743	0.0206	0.102*
H14B	0.2575	0.8662	−0.0573	0.102*
H14C	0.2255	0.8684	0.0627	0.102*
C15	0.5082 (8)	0.8594 (6)	0.0012 (7)	0.053 (2)
H15A	0.5838	0.8965	0.0303	0.080*
H15B	0.4775	0.8761	−0.0759	0.080*
H15C	0.5278	0.7909	0.0072	0.080*
N1	0.9291 (6)	0.8814 (4)	0.2665 (6)	0.0356 (16)
N2	0.4117 (6)	0.8815 (4)	0.0643 (5)	0.0374 (16)
O1	0.7104 (4)	0.9890 (3)	0.5883 (4)	0.0250 (11)
O2	0.5978 (4)	0.9001 (3)	0.6867 (4)	0.0263 (11)
O3	0.8522 (4)	1.1009 (3)	0.4277 (4)	0.0268 (11)
O4	0.7289 (4)	1.1428 (3)	0.2671 (4)	0.0289 (12)
O5	0.5116 (4)	0.8900 (3)	0.4415 (4)	0.0241 (11)
O6	0.6335 (4)	1.1973 (3)	0.4976 (4)	0.0270 (12)
O7	0.7738 (5)	0.9063 (3)	0.3633 (4)	0.0406 (14)
O8	0.5433 (4)	0.9618 (4)	0.2023 (4)	0.0342 (12)

	U11	U22	U33	U12	U13	U23
Ce1	0.01096 (19)	0.01648 (19)	0.0170 (2)	−0.00043 (18)	0.00285 (13)	−0.00011 (19)
C1	0.012 (4)	0.018 (4)	0.019 (4)	0.001 (3)	−0.001 (3)	−0.005 (3)
C2	0.012 (4)	0.017 (4)	0.026 (4)	0.001 (3)	0.000 (3)	−0.002 (3)
C3	0.020 (4)	0.016 (3)	0.021 (4)	−0.001 (3)	0.004 (3)	0.006 (3)
C4	0.020 (4)	0.011 (3)	0.021 (4)	−0.001 (3)	0.005 (3)	0.002 (3)
C5	0.010 (4)	0.017 (4)	0.025 (4)	0.000 (3)	−0.001 (3)	0.004 (3)
C6	0.016 (4)	0.015 (4)	0.022 (4)	0.002 (3)	0.003 (3)	0.003 (3)
C7	0.016 (4)	0.026 (4)	0.021 (4)	0.001 (3)	0.005 (3)	0.005 (3)
C8	0.013 (4)	0.016 (4)	0.026 (4)	−0.005 (3)	0.003 (3)	−0.002 (3)
C9	0.015 (4)	0.015 (4)	0.029 (4)	−0.004 (3)	0.009 (3)	0.000 (3)
C10	0.032 (5)	0.024 (4)	0.047 (6)	0.007 (4)	0.004 (4)	−0.011 (4)
C11	0.068 (7)	0.096 (8)	0.037 (6)	0.023 (6)	0.006 (5)	−0.025 (6)
C12	0.032 (5)	0.060 (6)	0.097 (8)	0.011 (4)	0.029 (5)	−0.020 (6)
C13	0.044 (5)	0.041 (5)	0.029 (5)	0.003 (4)	0.004 (4)	0.001 (4)
C14	0.069 (7)	0.071 (7)	0.053 (7)	−0.018 (5)	−0.014 (5)	−0.015 (5)
C15	0.075 (7)	0.043 (5)	0.039 (6)	−0.004 (4)	0.006 (5)	−0.006 (4)
N1	0.029 (4)	0.030 (4)	0.049 (5)	0.005 (3)	0.011 (3)	−0.013 (3)
N2	0.043 (4)	0.040 (4)	0.024 (4)	−0.005 (3)	−0.004 (3)	−0.005 (3)
O1	0.023 (3)	0.024 (3)	0.025 (3)	0.002 (2)	−0.002 (2)	0.010 (2)
O2	0.012 (3)	0.039 (3)	0.029 (3)	0.003 (2)	0.005 (2)	0.008 (2)
O3	0.021 (3)	0.036 (3)	0.026 (3)	−0.002 (2)	0.008 (2)	0.004 (2)
O4	0.012 (3)	0.042 (3)	0.032 (3)	0.003 (2)	0.003 (2)	0.009 (2)
O5	0.019 (3)	0.019 (3)	0.035 (3)	−0.004 (2)	0.007 (2)	−0.007 (2)
O6	0.030 (3)	0.025 (3)	0.030 (3)	−0.008 (2)	0.016 (2)	−0.007 (2)
O7	0.028 (3)	0.036 (3)	0.060 (4)	0.003 (2)	0.015 (3)	−0.012 (3)
O8	0.031 (3)	0.036 (3)	0.031 (3)	0.002 (3)	−0.002 (2)	−0.011 (3)

Ce1—O1	2.434 (4)	C9—O3	1.245 (8)
Ce1—O5	2.448 (4)	C9—O4	1.278 (7)
Ce1—O7	2.483 (5)	C9—C4iii	1.511 (8)
Ce1—O6	2.522 (4)	C10—O7	1.236 (7)
Ce1—O2i	2.531 (4)	C10—N1	1.306 (9)
Ce1—O8	2.553 (5)	C10—H10	0.9300
Ce1—O3	2.562 (4)	C11—N1	1.441 (10)
Ce1—O4	2.565 (4)	C11—H11A	0.9600
Ce1—O5i	2.862 (4)	C11—H11B	0.9600
Ce1—C9	2.910 (6)	C11—H11C	0.9600
Ce1—C8ii	3.049 (6)	C12—N1	1.466 (8)
Ce1—Ce1i	4.1322 (7)	C12—H12A	0.9600
C1—O2	1.247 (7)	C12—H12B	0.9600
C1—O1	1.256 (7)	C12—H12C	0.9600
C1—C2	1.520 (8)	C13—O8	1.222 (8)
C2—C7	1.367 (8)	C13—N2	1.311 (9)
C2—C3	1.399 (8)	C13—H13	0.9300
C3—C4	1.394 (8)	C14—N2	1.459 (9)
C3—H3	0.9300	C14—H14A	0.9600
C4—C5	1.374 (8)	C14—H14B	0.9600
C4—C9iii	1.511 (8)	C14—H14C	0.9600
C5—C6	1.394 (8)	C15—N2	1.438 (9)
C5—H5	0.9300	C15—H15A	0.9600
C6—C7	1.397 (8)	C15—H15B	0.9600
C6—C8	1.498 (8)	C15—H15C	0.9600
C7—H7	0.9300	O2—Ce1i	2.531 (4)
C8—O6iv	1.236 (7)	O5—C8vi	1.276 (7)
C8—O5v	1.276 (7)	O5—Ce1i	2.862 (4)
C8—Ce1iv	3.049 (6)	O6—C8ii	1.236 (7)
O1—Ce1—O5	70.96 (14)	C4—C3—H3	119.9
O1—Ce1—O7	80.11 (16)	C2—C3—H3	119.9
O5—Ce1—O7	79.29 (15)	C5—C4—C3	119.8 (6)
O1—Ce1—O6	77.59 (14)	C5—C4—C9iii	122.9 (6)
O5—Ce1—O6	125.18 (13)	C3—C4—C9iii	117.3 (6)
O7—Ce1—O6	137.51 (16)	C4—C5—C6	120.6 (6)
O1—Ce1—O2i	128.43 (14)	C4—C5—H5	119.7
O5—Ce1—O2i	85.03 (14)	C6—C5—H5	119.7
O7—Ce1—O2i	140.18 (16)	C5—C6—C7	118.7 (6)
O6—Ce1—O2i	80.79 (15)	C5—C6—C8	121.4 (5)
O1—Ce1—O8	141.15 (15)	C7—C6—C8	119.9 (5)
O5—Ce1—O8	78.37 (15)	C2—C7—C6	121.5 (6)
O7—Ce1—O8	71.08 (16)	C2—C7—H7	119.2
O6—Ce1—O8	140.98 (15)	C6—C7—H7	119.2
O2i—Ce1—O8	70.00 (14)	O6iv—C8—O5v	122.6 (6)
O1—Ce1—O3	76.95 (14)	O6iv—C8—C6	119.1 (6)
O5—Ce1—O3	137.95 (14)	O5v—C8—C6	118.3 (5)
O7—Ce1—O3	68.89 (15)	O6iv—C8—Ce1iv	53.7 (3)
O6—Ce1—O3	71.07 (14)	O5v—C8—Ce1iv	69.4 (3)
O2i—Ce1—O3	136.88 (14)	C6—C8—Ce1iv	167.4 (4)
O8—Ce1—O3	114.27 (14)	O3—C9—O4	122.0 (6)
O1—Ce1—O4	127.54 (14)	O3—C9—C4iii	119.4 (6)
O5—Ce1—O4	153.98 (15)	O4—C9—C4iii	118.5 (6)
O7—Ce1—O4	85.95 (15)	O3—C9—Ce1	61.5 (3)
O6—Ce1—O4	79.79 (14)	O4—C9—Ce1	61.7 (3)
O2i—Ce1—O4	93.02 (14)	C4iii—C9—Ce1	165.2 (4)
O8—Ce1—O4	76.61 (15)	O7—C10—N1	124.5 (8)
O3—Ce1—O4	50.97 (14)	O7—C10—H10	117.8
O1—Ce1—O5i	64.72 (13)	N1—C10—H10	117.8
O5—Ce1—O5i	78.09 (14)	N1—C11—H11A	109.5
O7—Ce1—O5i	142.78 (15)	N1—C11—H11B	109.5
O6—Ce1—O5i	47.78 (12)	H11A—C11—H11B	109.5
O2i—Ce1—O5i	66.03 (13)	N1—C11—H11C	109.5
O8—Ce1—O5i	131.33 (13)	H11A—C11—H11C	109.5
O3—Ce1—O5i	111.80 (13)	H11B—C11—H11C	109.5
O4—Ce1—O5i	124.65 (13)	N1—C12—H12A	109.5
O1—Ce1—C9	102.23 (17)	N1—C12—H12B	109.5
O5—Ce1—C9	152.48 (15)	H12A—C12—H12B	109.5
O7—Ce1—C9	73.23 (16)	N1—C12—H12C	109.5
O6—Ce1—C9	76.78 (15)	H12A—C12—H12C	109.5
O2i—Ce1—C9	117.46 (17)	H12B—C12—H12C	109.5
O8—Ce1—C9	93.97 (17)	O8—C13—N2	125.4 (7)
O3—Ce1—C9	25.29 (16)	O8—C13—H13	117.3
O4—Ce1—C9	26.02 (16)	N2—C13—H13	117.3
O5i—Ce1—C9	124.18 (15)	N2—C14—H14A	109.5
O1—Ce1—C8ii	67.83 (15)	N2—C14—H14B	109.5
O5—Ce1—C8ii	102.05 (15)	H14A—C14—H14B	109.5
O7—Ce1—C8ii	145.03 (17)	N2—C14—H14C	109.5
O6—Ce1—C8ii	23.26 (14)	H14A—C14—H14C	109.5
O2i—Ce1—C8ii	73.98 (16)	H14B—C14—H14C	109.5
O8—Ce1—C8ii	143.82 (16)	N2—C15—H15A	109.5
O3—Ce1—C8ii	89.90 (15)	N2—C15—H15B	109.5
O4—Ce1—C8ii	102.32 (16)	H15A—C15—H15B	109.5
O5i—Ce1—C8ii	24.66 (13)	N2—C15—H15C	109.5
C9—Ce1—C8ii	99.56 (17)	H15A—C15—H15C	109.5
O1—Ce1—Ce1i	60.72 (10)	H15B—C15—H15C	109.5
O5—Ce1—Ce1i	42.67 (9)	C10—N1—C11	121.7 (7)
O7—Ce1—Ce1i	116.20 (11)	C10—N1—C12	120.9 (7)
O6—Ce1—Ce1i	82.87 (9)	C11—N1—C12	117.3 (6)
O2i—Ce1—Ce1i	70.56 (10)	C13—N2—C15	121.6 (7)
O8—Ce1—Ce1i	109.76 (11)	C13—N2—C14	122.2 (7)
O3—Ce1—Ce1i	134.19 (10)	C15—N2—C14	116.2 (7)
O4—Ce1—Ce1i	157.85 (10)	C1—O1—Ce1	140.8 (4)
O5i—Ce1—Ce1i	35.43 (8)	C1—O2—Ce1i	126.5 (4)
C9—Ce1—Ce1i	156.13 (14)	C9—O3—Ce1	93.2 (4)
C8ii—Ce1—Ce1i	59.61 (12)	C9—O4—Ce1	92.3 (4)
O2—C1—O1	125.5 (6)	C8vi—O5—Ce1	164.1 (4)
O2—C1—C2	118.6 (6)	C8vi—O5—Ce1i	85.9 (3)
O1—C1—C2	115.9 (5)	Ce1—O5—Ce1i	101.90 (14)
C7—C2—C3	119.0 (6)	C8ii—O6—Ce1	103.0 (4)
C7—C2—C1	122.6 (5)	C10—O7—Ce1	145.6 (4)
C3—C2—C1	118.3 (6)	C13—O8—Ce1	130.4 (5)
C4—C3—C2	120.2 (6)