A novel uranium-containing coordination polymer: poly­[dioxouranium(VI)-μ₄-n-pentane-1,5-di­carboxyl­ato]

The title compound, [U(C₅H₆O₄)O₂], consists of (UO₂)₂O₈ dimers connected by n-pentane-1,5-di­carboxyl­ate (glutaric acid) mol­ecules to form chains running in the [010] direction. These chains are further connected by the carboxylate ligand to form sheets in the (10) plane.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.027
• wR factor = 0.062
• Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.71
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.27 Ratio

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalMaker (CrystalMaker, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).

poly[dioxouranium(VI)-µ₄-n-pentane-1,5-dicarboxylato]

Crystal data

[U(C5H6O4)O2]	F(000) = 704
Mr = 400.13	Dx = 3.348 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2700 reflections
a = 6.0458 (3) Å	θ = 2.6–27.5°
b = 9.3592 (5) Å	µ = 20.43 mm^−1
c = 14.0314 (6) Å	T = 298 K
β = 90.500 (1)°	Plate, yellow
V = 793.92 (7) Å^3	0.12 × 0.11 × 0.02 mm
Z = 4

Data collection

Bruker APEX CCD diffractometer	1830 independent reflections
Radiation source: fine-focus sealed tube	1571 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
ω and φ scans	θmax = 27.5°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 2002)	h = −7→6
Tmin = 0.099, Tmax = 0.665	k = −11→11
6142 measured reflections	l = −18→12

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.062	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0296P)^2 + 0.2377P] where P = (Fo^2 + 2Fc^2)/3
1785 reflections	(Δ/σ)max = 0.001
109 parameters	Δρmax = 1.95 e Å^−3
0 restraints	Δρmin = −1.25 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
U1	0.93360 (3)	0.21799 (2)	0.491671 (14)	0.02524 (9)
O1	1.1686 (9)	0.2329 (5)	0.4212 (4)	0.0436 (12)
O2	0.6972 (8)	0.1974 (5)	0.5613 (4)	0.0405 (11)
O3	0.8829 (7)	−0.0286 (4)	0.4216 (3)	0.0327 (10)
O4	0.7255 (8)	0.1485 (4)	0.3475 (3)	0.0397 (11)
O5	0.8124 (8)	0.4345 (5)	0.4372 (3)	0.0447 (13)
O6	1.0937 (8)	0.3522 (4)	0.6145 (3)	0.0402 (11)
C1	0.7668 (9)	0.0188 (6)	0.3502 (4)	0.0271 (13)
C2	0.6960 (9)	−0.0846 (6)	0.2751 (4)	0.0277 (13)
H2A	0.6092	−0.1590	0.3051	0.033*
H2B	0.8273	−0.1293	0.2493	0.033*
C3	0.5612 (10)	−0.0230 (7)	0.1926 (4)	0.0331 (14)
H3A	0.5692	−0.0879	0.1388	0.040*
H3B	0.6263	0.0672	0.1733	0.040*
C4	0.3191 (10)	0.0015 (6)	0.2172 (4)	0.0337 (15)
H4A	0.2599	−0.0823	0.2487	0.040*
H4B	0.3060	0.0823	0.2600	0.040*
C5	0.8095 (10)	0.5304 (6)	0.3742 (4)	0.0278 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
U1	0.03415 (15)	0.01817 (13)	0.02318 (14)	−0.00397 (8)	−0.01215 (9)	0.00191 (8)
O1	0.049 (3)	0.044 (3)	0.038 (3)	−0.011 (2)	−0.003 (2)	0.003 (2)
O2	0.040 (3)	0.043 (3)	0.039 (3)	−0.006 (2)	−0.003 (2)	−0.005 (2)
O3	0.045 (3)	0.025 (2)	0.028 (2)	−0.0024 (18)	−0.0196 (19)	0.0004 (17)
O4	0.060 (3)	0.021 (2)	0.038 (2)	0.003 (2)	−0.027 (2)	−0.0032 (19)
O5	0.064 (3)	0.026 (2)	0.044 (3)	−0.005 (2)	−0.035 (2)	0.005 (2)
O6	0.058 (3)	0.021 (2)	0.041 (2)	−0.010 (2)	−0.028 (2)	0.0013 (19)
C1	0.030 (3)	0.027 (3)	0.023 (3)	0.002 (2)	−0.011 (2)	0.002 (2)
C2	0.032 (3)	0.026 (3)	0.025 (3)	0.008 (2)	−0.016 (2)	−0.004 (2)
C3	0.045 (4)	0.034 (3)	0.021 (3)	0.004 (3)	−0.013 (3)	−0.002 (2)
C4	0.039 (4)	0.030 (3)	0.032 (3)	0.005 (3)	−0.014 (3)	0.002 (2)
C5	0.033 (3)	0.021 (3)	0.029 (3)	0.003 (2)	−0.011 (2)	−0.003 (2)

Geometric parameters (Å, º)

U1—O1	1.743 (5)	O6—C5^ii	1.255 (7)
U1—O2	1.749 (5)	C1—C2	1.491 (7)
U1—O3	2.526 (4)	C2—C3	1.524 (7)
U1—O3^i	2.414 (4)	C2—H2A	0.9700
U1—O4	2.461 (4)	C2—H2B	0.9700
U1—O5	2.284 (4)	C3—C4	1.524 (9)
U1—O6	2.336 (4)	C3—H3A	0.9700
U1—C1	2.898 (5)	C3—H3B	0.9700
O3—C1	1.297 (6)	C4—C5^iii	1.518 (7)
O4—C1	1.239 (7)	C4—H4A	0.9700
O5—C5	1.259 (7)	C4—H4B	0.9700
O1—U1—O2	178.2 (2)	C1—O4—U1	97.6 (3)
O1—U1—O5	90.0 (2)	C5—O5—U1	150.4 (5)
O2—U1—O5	91.3 (2)	C5^ii—O6—U1	138.9 (4)
O1—U1—O6	92.3 (2)	O4—C1—O3	117.8 (5)
O2—U1—O6	88.97 (19)	O4—C1—C2	123.9 (5)
O5—U1—O6	84.25 (14)	O3—C1—C2	118.3 (5)
O1—U1—O3^i	88.3 (2)	O4—C1—U1	57.3 (3)
O2—U1—O3^i	90.68 (19)	O3—C1—U1	60.5 (3)
O5—U1—O3^i	164.72 (13)	C2—C1—U1	176.3 (4)
O6—U1—O3^i	80.65 (13)	C1—C2—C3	116.1 (5)
O1—U1—O4	88.2 (2)	C1—C2—H2A	108.3
O2—U1—O4	90.90 (19)	C3—C2—H2A	108.3
O5—U1—O4	78.41 (13)	C1—C2—H2B	108.3
O6—U1—O4	162.65 (14)	C3—C2—H2B	108.3
O3^i—U1—O4	116.70 (13)	H2A—C2—H2B	107.4
O1—U1—O3	87.09 (19)	C2—C3—C4	113.1 (5)
O2—U1—O3	91.14 (18)	C2—C3—H3A	109.0
O5—U1—O3	130.00 (13)	C4—C3—H3A	109.0
O6—U1—O3	145.73 (13)	C2—C3—H3B	109.0
O3^i—U1—O3	65.09 (13)	C4—C3—H3B	109.0
O4—U1—O3	51.62 (12)	H3A—C3—H3B	107.8
O1—U1—C1	86.8 (2)	C5^iii—C4—C3	108.7 (5)
O2—U1—C1	91.76 (19)	C5^iii—C4—H4A	109.9
O5—U1—C1	103.45 (14)	C3—C4—H4A	109.9
O6—U1—C1	172.25 (15)	C5^iii—C4—H4B	109.9
O3^i—U1—C1	91.63 (14)	C3—C4—H4B	109.9
O4—U1—C1	25.08 (13)	H4A—C4—H4B	108.3
O3—U1—C1	26.55 (13)	O6^ii—C5—O5	122.2 (5)
C1—O3—U1^i	152.1 (4)	O6^ii—C5—C4^iv	119.8 (5)
C1—O3—U1	92.9 (3)	O5—C5—C4^iv	118.0 (5)
U1^i—O3—U1	114.91 (13)

Symmetry codes: (i) −x+2, −y, −z+1; (ii) −x+2, −y+1, −z+1; (iii) −x+1, y−1/2, −z+1/2; (iv) −x+1, y+1/2, −z+1/2.