

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S160053681102277X/qm2010sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S160053681102277X/qm2010Isup2.hkl |
CCDC reference: 840993
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean
(C-C) = 0.009 Å
- R factor = 0.046
- wR factor = 0.076
- Data-to-parameter ratio = 12.9
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT774_ALERT_1_B Suspect X-Y Bond in CIF: CE1 -- CE1 .. 4.13 Ang.
Alert level C PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.0 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N2 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0089 Ang
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.80 mm PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_G Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_G Missing _cell_measurement_theta_min datum .... ? PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.28 Ratio PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 75 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
All reagents were of analytical grade. A mixture of cerium nitrate (40 mg, 0.10 mmol) and µ3-benzene-1,3,5-tricarboxylate acid(H3BTC) (10 mg, 0.05 mmol) was dissolved in N,N'-dimethylformamide (DMF) (10 mL) and isopropanol (2 mL) at room temperature, two drops of triethylamine was added, then some nitric acid(2M) was added utill the solution is clear. This mixture was placed in a 20 mL test tube. Then a small vial containing triethylamine (0.1 mL) and DMF (1.5 mL) was put in the test tube. The test tube was left undisturbed at room temprature for 15 days.
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); 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 (Sheldrick, 2008).
![]() | Fig. 1. Coordination environment of Ce in the compound with nonhydrogen atoms represented by thermal ellipsoids draw at 30 % probability level. |
[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 monochromator | 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 = 1.02 | 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 |
[Ce(C9H3O6)(C3H7NO)2] | V = 1748.5 (3) Å3 |
Mr = 493.43 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 10.6994 (11) Å | µ = 2.65 mm−1 |
b = 13.6773 (14) Å | T = 298 K |
c = 12.1961 (13) Å | 0.8 × 0.6 × 0.5 mm |
β = 101.574 (2)° |
Bruker SMART CCD area-detector diffractometer | 3087 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2001) | 2516 reflections with I > 2σ(I) |
Tmin = 0.226, Tmax = 0.351 | Rint = 0.059 |
9223 measured reflections |
R[F2 > 2σ(F2)] = 0.046 | 0 restraints |
wR(F2) = 0.076 | H-atom parameters constrained |
S = 1.02 | Δρmax = 1.14 e Å−3 |
3087 reflections | Δρmin = −1.05 e Å−3 |
239 parameters |
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) |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+3/2, y+1/2, −z+3/2; (iii) −x+2, −y+2, −z+1; (iv) −x+3/2, y−1/2, −z+3/2; (v) x+1/2, −y+3/2, z+1/2; (vi) x−1/2, −y+3/2, z−1/2. |
Experimental details
Crystal data | |
Chemical formula | [Ce(C9H3O6)(C3H7NO)2] |
Mr | 493.43 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 298 |
a, b, c (Å) | 10.6994 (11), 13.6773 (14), 12.1961 (13) |
β (°) | 101.574 (2) |
V (Å3) | 1748.5 (3) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 2.65 |
Crystal size (mm) | 0.8 × 0.6 × 0.5 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2001) |
Tmin, Tmax | 0.226, 0.351 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 9223, 3087, 2516 |
Rint | 0.059 |
(sin θ/λ)max (Å−1) | 0.594 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.046, 0.076, 1.02 |
No. of reflections | 3087 |
No. of parameters | 239 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.14, −1.05 |
Computer programs: SMART (Bruker, 2001), SAINT (Bruker, 2001), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).