Download citation
Download citation
link to html
The UVI atom in the title complex, [UO2(C5H7O2)2(C4H8O)], has a penta­gonal-bipyramidal geometry. The UVI atom is surrounded by seven O atoms, four of pentane-2,4-dione, one of the tetra­hydro­furan ligand and the two uranyl O atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806025566/ww2033sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806025566/ww2033Isup2.hkl
Contains datablock I

CCDC reference: 618342

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C)= 0.004 Å
  • R factor = 0.020
  • wR factor = 0.049
  • Data-to-parameter ratio = 20.1

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Bruker, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Dioxobis(pentane-2,4-dionato)(tetrahydrofuran)uranium(VI) top
Crystal data top
[UO2(C5H7O2)2(C4H8O)]F(000) = 1016
Mr = 540.35Dx = 2.143 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9580 reflections
a = 13.2988 (8) Åθ = 2.6–30.6°
b = 8.0155 (5) ŵ = 9.72 mm1
c = 16.0928 (9) ÅT = 100 K
β = 102.465 (1)°Block, orange
V = 1675.00 (17) Å30.34 × 0.22 × 0.22 mm
Z = 4
Data collection top
Bruker AXS SMART APEX CCD
diffractometer
4090 independent reflections
Radiation source: fine-focus sealed tube3830 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.019
ω scansθmax = 28.3°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS in SAINT-Plus; Bruker, 2003)
h = 1717
Tmin = 0.065, Tmax = 0.118k = 910
10188 measured reflectionsl = 2115
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.020Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.049H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.0231P)2 + 1.9168P]
where P = (Fo2 + 2Fc2)/3
4090 reflections(Δ/σ)max = 0.001
203 parametersΔρmax = 1.30 e Å3
0 restraintsΔρmin = 0.86 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
C10.9819 (3)0.0345 (4)0.2809 (2)0.0228 (7)
H1A1.02210.06680.29870.034*
H1B1.02860.13000.28400.034*
H1C0.93420.05360.31860.034*
C20.9219 (2)0.0141 (4)0.1909 (2)0.0164 (6)
C30.9499 (2)0.1054 (4)0.1260 (2)0.0180 (6)
H31.01390.16290.13820.022*
C40.8890 (2)0.1172 (4)0.0437 (2)0.0159 (6)
C50.9125 (3)0.2514 (4)0.0151 (2)0.0223 (7)
H5A0.85130.32090.03440.033*
H5B0.96930.32090.01530.033*
H5C0.93210.19960.06440.033*
C60.7658 (3)0.6268 (4)0.2717 (2)0.0195 (6)
H6A0.72950.56890.31020.029*
H6B0.75040.74640.27160.029*
H6C0.84010.60980.29110.029*
C70.7309 (2)0.5582 (4)0.18296 (19)0.0138 (5)
C80.6907 (2)0.6656 (4)0.1161 (2)0.0158 (6)
H80.69270.78220.12720.019*
C90.6477 (2)0.6112 (4)0.03364 (19)0.0131 (6)
C100.5982 (2)0.7340 (4)0.0337 (2)0.0166 (6)
H10A0.64450.75530.07240.025*
H10B0.58470.83880.00670.025*
H10C0.53310.68800.06600.025*
C110.5735 (2)0.1843 (4)0.1323 (2)0.0195 (6)
H11A0.53150.24230.09740.023*
H11B0.55610.06400.13440.023*
C120.5539 (3)0.2572 (4)0.2212 (2)0.0211 (7)
H12A0.48210.29720.23940.025*
H12B0.56820.17460.26290.025*
C130.6308 (3)0.4023 (4)0.2102 (2)0.0221 (7)
H13A0.64670.43510.26530.027*
H13B0.60450.50060.18430.027*
C140.7242 (2)0.3273 (4)0.1508 (2)0.0189 (6)
H14A0.76860.26910.18360.023*
H14B0.76520.41530.11570.023*
O10.85698 (16)0.3310 (3)0.04501 (14)0.0190 (5)
O20.63437 (15)0.1133 (3)0.07478 (14)0.0154 (4)
O30.84468 (16)0.0854 (3)0.18044 (14)0.0186 (5)
O40.81135 (16)0.0258 (3)0.01504 (14)0.0172 (4)
O50.73956 (17)0.4005 (3)0.17555 (13)0.0174 (4)
O60.64598 (16)0.4587 (3)0.01001 (14)0.0174 (4)
O70.68303 (16)0.2092 (3)0.09684 (14)0.0142 (4)
U10.746420 (7)0.222698 (13)0.061442 (7)0.01064 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0219 (16)0.0184 (17)0.0231 (17)0.0039 (12)0.0060 (13)0.0028 (13)
C20.0139 (13)0.0109 (15)0.0222 (16)0.0007 (11)0.0012 (11)0.0037 (12)
C30.0140 (13)0.0144 (15)0.0242 (16)0.0053 (11)0.0011 (12)0.0048 (12)
C40.0150 (13)0.0114 (14)0.0236 (16)0.0023 (11)0.0095 (12)0.0035 (12)
C50.0259 (17)0.0184 (18)0.0234 (18)0.0091 (13)0.0075 (14)0.0010 (13)
C60.0251 (16)0.0187 (17)0.0143 (15)0.0011 (12)0.0032 (12)0.0044 (12)
C70.0137 (12)0.0141 (14)0.0146 (14)0.0000 (11)0.0055 (10)0.0037 (12)
C80.0192 (14)0.0097 (14)0.0180 (15)0.0010 (11)0.0032 (11)0.0028 (12)
C90.0115 (12)0.0130 (14)0.0159 (14)0.0014 (10)0.0054 (11)0.0017 (11)
C100.0184 (14)0.0126 (15)0.0180 (16)0.0036 (11)0.0018 (12)0.0023 (11)
C110.0157 (14)0.0222 (17)0.0181 (15)0.0028 (12)0.0017 (12)0.0023 (13)
C120.0204 (15)0.0285 (19)0.0122 (15)0.0058 (13)0.0014 (12)0.0001 (12)
C130.0328 (18)0.0183 (17)0.0154 (15)0.0045 (13)0.0054 (13)0.0043 (13)
C140.0235 (15)0.0186 (16)0.0146 (14)0.0036 (13)0.0041 (12)0.0010 (13)
O10.0146 (10)0.0206 (12)0.0211 (11)0.0019 (9)0.0019 (8)0.0001 (10)
O20.0134 (10)0.0135 (11)0.0185 (11)0.0016 (8)0.0021 (8)0.0010 (8)
O30.0199 (11)0.0176 (12)0.0169 (11)0.0070 (9)0.0009 (8)0.0013 (9)
O40.0189 (11)0.0140 (11)0.0182 (11)0.0072 (8)0.0029 (8)0.0009 (9)
O50.0239 (11)0.0139 (11)0.0138 (10)0.0025 (9)0.0030 (8)0.0005 (8)
O60.0218 (11)0.0094 (11)0.0182 (11)0.0048 (8)0.0014 (8)0.0014 (8)
O70.0157 (10)0.0138 (11)0.0125 (10)0.0003 (8)0.0016 (8)0.0001 (8)
U10.01043 (6)0.00959 (7)0.01107 (6)0.00195 (4)0.00046 (4)0.00004 (4)
Geometric parameters (Å, º) top
C1—C21.504 (4)C10—H10A0.9800
C1—H1A0.9800C10—H10B0.9800
C1—H1B0.9800C10—H10C0.9800
C1—H1C0.9800C11—O71.459 (4)
C2—O31.282 (4)C11—C121.515 (5)
C2—C31.391 (5)C11—H11A0.9900
C3—C41.398 (4)C11—H11B0.9900
C3—H30.9500C12—C131.534 (5)
C4—O41.268 (3)C12—H12A0.9900
C4—C51.510 (5)C12—H12B0.9900
C5—H5A0.9800C13—C141.519 (4)
C5—H5B0.9800C13—H13A0.9900
C5—H5C0.9800C13—H13B0.9900
C6—C71.507 (4)C14—O71.468 (4)
C6—H6A0.9800C14—H14A0.9900
C6—H6B0.9800C14—H14B0.9900
C6—H6C0.9800O1—U11.776 (2)
C7—O51.278 (4)O2—U11.781 (2)
C7—C81.391 (4)O3—U12.347 (2)
C8—C91.397 (4)O4—U12.356 (2)
C8—H80.9500O5—U12.342 (2)
C9—O61.279 (4)O6—U12.360 (2)
C9—C101.507 (4)O7—U12.507 (2)
C2—C1—H1A109.5H11A—C11—H11B108.7
C2—C1—H1B109.5C11—C12—C13102.1 (3)
H1A—C1—H1B109.5C11—C12—H12A111.4
C2—C1—H1C109.5C13—C12—H12A111.4
H1A—C1—H1C109.5C11—C12—H12B111.4
H1B—C1—H1C109.5C13—C12—H12B111.4
O3—C2—C3124.4 (3)H12A—C12—H12B109.2
O3—C2—C1116.0 (3)C14—C13—C12101.9 (3)
C3—C2—C1119.6 (3)C14—C13—H13A111.4
C2—C3—C4123.5 (3)C12—C13—H13A111.4
C2—C3—H3118.2C14—C13—H13B111.4
C4—C3—H3118.2C12—C13—H13B111.4
O4—C4—C3124.4 (3)H13A—C13—H13B109.2
O4—C4—C5116.5 (3)O7—C14—C13105.6 (3)
C3—C4—C5119.0 (3)O7—C14—H14A110.6
C4—C5—H5A109.5C13—C14—H14A110.6
C4—C5—H5B109.5O7—C14—H14B110.6
H5A—C5—H5B109.5C13—C14—H14B110.6
C4—C5—H5C109.5H14A—C14—H14B108.7
H5A—C5—H5C109.5C2—O3—U1133.5 (2)
H5B—C5—H5C109.5C4—O4—U1134.3 (2)
C7—C6—H6A109.5C7—O5—U1134.0 (2)
C7—C6—H6B109.5C9—O6—U1133.59 (19)
H6A—C6—H6B109.5C11—O7—C14109.0 (2)
C7—C6—H6C109.5C11—O7—U1119.45 (18)
H6A—C6—H6C109.5C14—O7—U1119.10 (17)
H6B—C6—H6C109.5O1—U1—O2178.39 (10)
O5—C7—C8124.6 (3)O1—U1—O589.60 (9)
O5—C7—C6115.7 (3)O2—U1—O591.71 (9)
C8—C7—C6119.7 (3)O1—U1—O391.01 (9)
C7—C8—C9123.5 (3)O2—U1—O390.22 (9)
C7—C8—H8118.3O5—U1—O375.80 (8)
C9—C8—H8118.3O1—U1—O489.66 (10)
O6—C9—C8123.9 (3)O2—U1—O489.74 (9)
O6—C9—C10115.7 (3)O5—U1—O4147.37 (7)
C8—C9—C10120.4 (3)O3—U1—O471.60 (7)
C9—C10—H10A109.5O1—U1—O688.87 (9)
C9—C10—H10B109.5O2—U1—O690.68 (9)
H10A—C10—H10B109.5O5—U1—O670.88 (7)
C9—C10—H10C109.5O3—U1—O6146.67 (8)
H10A—C10—H10C109.5O4—U1—O6141.72 (7)
H10B—C10—H10C109.5O1—U1—O788.71 (9)
O7—C11—C12105.7 (3)O2—U1—O789.69 (8)
O7—C11—H11A110.6O5—U1—O7139.62 (7)
C12—C11—H11A110.6O3—U1—O7144.57 (7)
O7—C11—H11B110.6O4—U1—O772.97 (7)
C12—C11—H11B110.6O6—U1—O768.75 (7)
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds