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metal-organic compounds
The Ce atom in the title compound, Na4[Ce2(C2O4)5]·2H2O, is chelated by five oxalate groups in a bicapped square-antiprismatic geometry; one oxalate ligand is located on a centre of inversion. All oxalate groups function in a μ2-bridging mode, resulting in a three-dimensional network architecture.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806054560/bt2223sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806054560/bt2223Isup2.hkl |
CCDC reference: 636160
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- R factor = 0.026
- wR factor = 0.083
- Data-to-parameter ratio = 13.2
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT731_ALERT_1_B Bond Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Ra O1W -H1 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Ra O1W -H2 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Ra O1W -H1 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.85(6), Rep 0.850(10) ...... 6.00 su-Ra O1W -H2 1.555 1.555
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT213_ALERT_2_C Atom C3 has ADP max/min Ratio ............. 3.10 oblat PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C1_e ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C2 - C3 ... 1.55 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 77 O10 -NA1 -O7 -C4 -78.50 1.00 1.655 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 82 O10 -NA1 -O7 -CE1 97.20 0.80 1.655 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 109(7), Rep 109.4(18) ...... 3.89 su-Ra H1 -O1W -H2 1.555 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.01(6), Rep 2.02(2) ...... 3.00 su-Ra H1 -O3 1.555 3.665
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 12 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2006).
Diaquatetrasodium(I) pentaoxalatodicerate(III) top
Crystal data top
[Na4(H2O)2][Ce2(C2O4)5] | F(000) = 800 |
Mr = 848.33 | Dx = 2.634 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 3229 reflections |
a = 7.8378 (6) Å | θ = 2.5–28.4° |
b = 11.647 (1) Å | µ = 4.39 mm−1 |
c = 11.938 (1) Å | T = 293 K |
β = 101.030 (1)° | Block, colourless |
V = 1069.7 (2) Å3 | 0.14 × 0.06 × 0.05 mm |
Z = 2 |
Data collection top
Bruker APEX area-detector diffractometer | 2369 independent reflections |
Radiation source: fine-focus sealed tube | 2131 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
φ and ω scans | θmax = 27.5°, θmin = 2.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −8→10 |
Tmin = 0.578, Tmax = 0.810 | k = −14→15 |
6885 measured reflections | l = −15→11 |
Refinement top
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)] = 0.026 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.083 | All H-atom parameters refined |
S = 1.08 | w = 1/[σ2(Fo2) + (0.05P)2] where P = (Fo2 + 2Fc2)/3 |
2369 reflections | (Δ/σ)max = 0.001 |
180 parameters | Δρmax = 0.89 e Å−3 |
3 restraints | Δρmin = −0.71 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Ce1 | 0.62360 (3) | 0.314478 (18) | 0.326801 (18) | 0.01004 (11) | |
Na1 | 0.8585 (2) | 0.29535 (17) | 0.07326 (16) | 0.0241 (4) | |
Na2 | 0.8855 (2) | 0.68800 (16) | 0.66598 (15) | 0.0207 (5) | |
O1 | 0.7047 (4) | 0.4783 (3) | 0.4669 (3) | 0.0242 (7) | |
O2 | 0.6146 (4) | 0.6175 (2) | 0.5689 (3) | 0.0158 (6) | |
O3 | 0.5317 (4) | 0.5063 (3) | 0.2363 (3) | 0.0231 (7) | |
O4 | 0.6375 (4) | 0.6850 (2) | 0.2482 (3) | 0.0177 (7) | |
O5 | 0.8592 (4) | 0.4268 (2) | 0.2458 (3) | 0.0163 (6) | |
O6 | 0.9360 (4) | 0.6014 (3) | 0.1978 (3) | 0.0235 (7) | |
O7 | 0.5847 (4) | 0.2815 (3) | 0.1135 (3) | 0.0224 (7) | |
O8 | 0.4204 (4) | 0.2178 (3) | −0.0465 (3) | 0.0210 (7) | |
O9 | 0.3026 (4) | 0.2976 (3) | 0.2079 (3) | 0.0199 (7) | |
O10 | 0.1362 (4) | 0.2762 (3) | 0.0343 (3) | 0.0224 (7) | |
O1w | 0.7657 (5) | 0.3901 (3) | −0.0993 (3) | 0.0350 (9) | |
H1 | 0.675 (6) | 0.427 (7) | −0.130 (6) | 0.10 (3)* | |
H2 | 0.849 (6) | 0.409 (8) | −0.132 (6) | 0.11 (4)* | |
C1 | 0.5909 (5) | 0.5269 (3) | 0.5100 (4) | 0.0152 (9) | |
C2 | 0.6512 (5) | 0.5786 (4) | 0.2385 (4) | 0.0153 (9) | |
C3 | 0.8321 (5) | 0.5316 (3) | 0.2274 (3) | 0.0108 (8) | |
C4 | 0.4405 (6) | 0.2563 (4) | 0.0520 (3) | 0.0144 (8) | |
C5 | 0.2791 (5) | 0.2784 (4) | 0.1027 (4) | 0.0142 (8) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Ce1 | 0.01104 (16) | 0.00935 (15) | 0.00976 (16) | 0.00020 (7) | 0.00207 (10) | −0.00104 (8) |
Na1 | 0.0136 (9) | 0.0375 (11) | 0.0226 (11) | 0.0014 (7) | 0.0074 (8) | 0.0012 (8) |
Na2 | 0.0094 (10) | 0.0334 (12) | 0.0203 (11) | −0.0007 (6) | 0.0053 (8) | 0.0018 (7) |
O1 | 0.0222 (17) | 0.0250 (17) | 0.0262 (18) | −0.0028 (13) | 0.0070 (14) | −0.0127 (14) |
O2 | 0.0098 (14) | 0.0168 (15) | 0.0208 (16) | −0.0016 (11) | 0.0030 (12) | −0.0078 (12) |
O3 | 0.0179 (16) | 0.0141 (15) | 0.036 (2) | −0.0011 (12) | 0.0024 (14) | 0.0078 (14) |
O4 | 0.0168 (17) | 0.0118 (15) | 0.0248 (18) | 0.0017 (11) | 0.0048 (13) | 0.0028 (12) |
O5 | 0.0162 (15) | 0.0114 (14) | 0.0223 (17) | −0.0009 (11) | 0.0061 (13) | 0.0027 (12) |
O6 | 0.0235 (17) | 0.0140 (15) | 0.036 (2) | 0.0012 (13) | 0.0134 (15) | 0.0061 (14) |
O7 | 0.0170 (17) | 0.0359 (18) | 0.0137 (16) | −0.0028 (14) | 0.0009 (13) | −0.0048 (14) |
O8 | 0.0106 (16) | 0.0383 (18) | 0.0152 (16) | −0.0047 (14) | 0.0055 (13) | −0.0073 (14) |
O9 | 0.0115 (16) | 0.0334 (18) | 0.0152 (17) | 0.0003 (13) | 0.0038 (13) | −0.0034 (13) |
O10 | 0.0150 (17) | 0.0316 (18) | 0.0209 (18) | 0.0033 (14) | 0.0038 (13) | −0.0053 (15) |
O1w | 0.027 (2) | 0.042 (2) | 0.037 (2) | 0.0078 (17) | 0.0095 (18) | 0.0157 (18) |
C1 | 0.019 (2) | 0.014 (2) | 0.011 (2) | 0.0011 (16) | 0.0005 (17) | 0.0010 (16) |
C2 | 0.018 (2) | 0.015 (2) | 0.012 (2) | 0.0029 (16) | 0.0023 (17) | 0.0034 (16) |
C3 | 0.0021 (18) | 0.0137 (19) | 0.017 (2) | 0.0009 (14) | 0.0022 (15) | 0.0006 (16) |
C4 | 0.013 (2) | 0.021 (2) | 0.010 (2) | −0.0031 (16) | 0.0039 (16) | 0.0006 (17) |
C5 | 0.011 (2) | 0.017 (2) | 0.015 (2) | 0.0029 (16) | 0.0031 (17) | −0.0025 (17) |
Geometric parameters (Å, º) top
Ce1—O1 | 2.537 (3) | Na2—O5vi | 2.469 (3) |
Ce1—O2i | 2.560 (3) | Na2—O4vii | 2.512 (3) |
Ce1—O3 | 2.526 (3) | Na2—O1wv | 2.687 (5) |
Ce1—O4ii | 2.688 (3) | O1—C1 | 1.247 (5) |
Ce1—O5 | 2.596 (3) | O2—C1 | 1.261 (5) |
Ce1—O6ii | 2.532 (3) | O3—C2 | 1.256 (5) |
Ce1—O7 | 2.535 (3) | O4—C2 | 1.250 (5) |
Ce1—O8iii | 2.548 (3) | O5—C3 | 1.251 (5) |
Ce1—O9 | 2.649 (3) | O6—C3 | 1.249 (5) |
Ce1—O10iii | 2.677 (3) | O7—C4 | 1.259 (5) |
Na1—O7 | 2.293 (4) | O8—C4 | 1.240 (5) |
Na1—O10iv | 2.322 (4) | O9—C5 | 1.254 (5) |
Na1—O1w | 2.327 (4) | O10—C5 | 1.254 (5) |
Na1—O4ii | 2.484 (4) | O1w—H1 | 0.85 (1) |
Na1—O5 | 2.566 (4) | O1w—H2 | 0.85 (1) |
Na1—O2ii | 2.712 (4) | C1—C1i | 1.534 (8) |
Na2—O8v | 2.302 (4) | C2—C3 | 1.550 (6) |
Na2—O9i | 2.306 (4) | C4—C5 | 1.525 (6) |
Na2—O2 | 2.363 (3) | ||
O3—Ce1—O6ii | 141.83 (11) | O2—Na2—O5vi | 126.86 (12) |
O3—Ce1—O7 | 74.63 (11) | O8v—Na2—O4vii | 65.80 (12) |
O6ii—Ce1—O7 | 75.57 (11) | O9i—Na2—O4vii | 104.79 (13) |
O3—Ce1—O1 | 68.39 (11) | O2—Na2—O4vii | 164.10 (13) |
O6ii—Ce1—O1 | 146.21 (11) | O5vi—Na2—O4vii | 68.89 (11) |
O7—Ce1—O1 | 138.00 (11) | O8v—Na2—O1wv | 89.47 (13) |
O3—Ce1—O8iii | 122.51 (11) | O9i—Na2—O1wv | 80.14 (13) |
O6ii—Ce1—O8iii | 92.97 (11) | O2—Na2—O1wv | 81.66 (12) |
O7—Ce1—O8iii | 119.64 (10) | O5vi—Na2—O1wv | 151.24 (13) |
O1—Ce1—O8iii | 68.55 (11) | O4vii—Na2—O1wv | 82.48 (12) |
O3—Ce1—O2i | 76.07 (10) | C1—O1—Ce1 | 120.3 (3) |
O6ii—Ce1—O2i | 102.96 (10) | C1—O2—Na2 | 125.9 (3) |
O7—Ce1—O2i | 125.22 (10) | C1—O2—Ce1i | 119.1 (3) |
O1—Ce1—O2i | 63.93 (10) | Na2—O2—Ce1i | 108.93 (11) |
O8iii—Ce1—O2i | 115.14 (10) | C1—O2—Na1v | 108.1 (3) |
O3—Ce1—O5 | 63.88 (10) | Na2—O2—Na1v | 82.60 (10) |
O6ii—Ce1—O5 | 125.41 (9) | Ce1i—O2—Na1v | 102.66 (11) |
O7—Ce1—O5 | 70.10 (10) | C2—O3—Ce1 | 115.7 (3) |
O1—Ce1—O5 | 76.13 (10) | C2—O4—Na1v | 127.2 (3) |
O8iii—Ce1—O5 | 70.24 (10) | C2—O4—Na2viii | 128.5 (3) |
O2i—Ce1—O5 | 131.45 (9) | Na1v—O4—Na2viii | 84.84 (11) |
O3—Ce1—O9 | 70.89 (10) | C2—O4—Ce1v | 116.6 (3) |
O6ii—Ce1—O9 | 74.32 (10) | Na1v—O4—Ce1v | 95.76 (11) |
O7—Ce1—O9 | 62.05 (10) | Na2viii—O4—Ce1v | 94.88 (10) |
O1—Ce1—O9 | 120.10 (10) | C3—O5—Na2vi | 134.4 (3) |
O8iii—Ce1—O9 | 166.58 (11) | C3—O5—Na1 | 117.8 (3) |
O2i—Ce1—O9 | 64.99 (10) | Na2vi—O5—Na1 | 84.04 (11) |
O5—Ce1—O9 | 120.54 (10) | C3—O5—Ce1 | 116.6 (3) |
O3—Ce1—O10iii | 134.57 (11) | Na2vi—O5—Ce1 | 98.29 (11) |
O6ii—Ce1—O10iii | 72.18 (11) | Na1—O5—Ce1 | 96.08 (10) |
O7—Ce1—O10iii | 147.72 (11) | C3—O6—Ce1v | 123.7 (3) |
O1—Ce1—O10iii | 74.13 (11) | C4—O7—Na1 | 131.8 (3) |
O8iii—Ce1—O10iii | 61.62 (10) | C4—O7—Ce1 | 122.9 (3) |
O2i—Ce1—O10iii | 64.76 (10) | Na1—O7—Ce1 | 105.20 (12) |
O5—Ce1—O10iii | 129.83 (9) | C4—O8—Na2ii | 131.5 (3) |
O9—Ce1—O10iii | 109.24 (10) | C4—O8—Ce1ix | 123.5 (3) |
O3—Ce1—O4ii | 120.92 (10) | Na2ii—O8—Ce1ix | 104.26 (13) |
O6ii—Ce1—O4ii | 62.36 (9) | C5—O9—Na2i | 132.6 (3) |
O7—Ce1—O4ii | 62.47 (10) | C5—O9—Ce1 | 119.5 (3) |
O1—Ce1—O4ii | 122.63 (10) | Na2i—O9—Ce1 | 107.77 (13) |
O8iii—Ce1—O4ii | 60.01 (11) | C5—O10—Na1x | 128.5 (3) |
O2i—Ce1—O4ii | 162.77 (10) | C5—O10—Ce1ix | 118.8 (3) |
O5—Ce1—O4ii | 64.44 (9) | Na1x—O10—Ce1ix | 110.69 (13) |
O9—Ce1—O4ii | 115.50 (10) | Na1—O1w—Na2ii | 83.83 (13) |
O10iii—Ce1—O4ii | 100.48 (10) | Na1—O1w—H1 | 135 (5) |
O7—Na1—O10iv | 170.43 (16) | Na2ii—O1w—H1 | 91 (6) |
O7—Na1—O1w | 94.14 (15) | Na1—O1w—H2 | 113 (5) |
O10iv—Na1—O1w | 90.83 (15) | Na2ii—O1w—H2 | 115 (7) |
O7—Na1—O4ii | 69.03 (12) | H1—O1w—H2 | 109.4 (18) |
O10iv—Na1—O4ii | 105.32 (13) | O1—C1—O2 | 124.7 (4) |
O1w—Na1—O4ii | 162.77 (15) | O1—C1—C1i | 117.8 (5) |
O7—Na1—O5 | 74.46 (12) | O2—C1—C1i | 117.5 (5) |
O10iv—Na1—O5 | 111.12 (13) | O4—C2—O3 | 126.1 (4) |
O1w—Na1—O5 | 112.32 (15) | O4—C2—C3 | 117.0 (4) |
O4ii—Na1—O5 | 67.81 (11) | O3—C2—C3 | 116.9 (4) |
O7—Na1—O2ii | 105.38 (13) | O6—C3—O5 | 126.0 (4) |
O10iv—Na1—O2ii | 67.24 (11) | O6—C3—C2 | 116.8 (4) |
O1w—Na1—O2ii | 81.76 (13) | O5—C3—C2 | 117.2 (4) |
O4ii—Na1—O2ii | 98.75 (11) | O8—C4—O7 | 125.1 (4) |
O5—Na1—O2ii | 165.92 (12) | O8—C4—C5 | 118.2 (4) |
O8v—Na2—O9i | 167.01 (16) | O7—C4—C5 | 116.7 (4) |
O8v—Na2—O2 | 112.76 (13) | O10—C5—O9 | 126.7 (4) |
O9i—Na2—O2 | 73.65 (12) | O10—C5—C4 | 116.3 (4) |
O8v—Na2—O5vi | 76.60 (12) | O9—C5—C4 | 117.0 (4) |
O9i—Na2—O5vi | 109.16 (13) | ||
O3—Ce1—O1—C1 | 75.1 (3) | O6ii—Ce1—O7—C4 | 69.4 (3) |
O6ii—Ce1—O1—C1 | −83.1 (4) | O1—Ce1—O7—C4 | −115.3 (3) |
O7—Ce1—O1—C1 | 105.1 (3) | O8iii—Ce1—O7—C4 | 154.6 (3) |
O8iii—Ce1—O1—C1 | −144.0 (3) | O2i—Ce1—O7—C4 | −26.4 (4) |
O2i—Ce1—O1—C1 | −9.5 (3) | O5—Ce1—O7—C4 | −153.7 (4) |
O5—Ce1—O1—C1 | 142.1 (3) | O9—Ce1—O7—C4 | −10.2 (3) |
O9—Ce1—O1—C1 | 24.6 (4) | O10iii—Ce1—O7—C4 | 71.6 (4) |
O10iii—Ce1—O1—C1 | −78.8 (3) | O4ii—Ce1—O7—C4 | 135.5 (4) |
O4ii—Ce1—O1—C1 | −171.2 (3) | O3—Ce1—O7—Na1 | 97.36 (15) |
O8v—Na2—O2—C1 | 57.4 (4) | O6ii—Ce1—O7—Na1 | −106.77 (15) |
O9i—Na2—O2—C1 | −134.6 (4) | O1—Ce1—O7—Na1 | 68.5 (2) |
O5vi—Na2—O2—C1 | −32.6 (4) | O8iii—Ce1—O7—Na1 | −21.64 (19) |
O4vii—Na2—O2—C1 | 138.8 (5) | O2i—Ce1—O7—Na1 | 157.39 (12) |
O1wv—Na2—O2—C1 | 143.3 (4) | O5—Ce1—O7—Na1 | 30.07 (12) |
O8v—Na2—O2—Ce1i | −150.49 (13) | O9—Ce1—O7—Na1 | 173.57 (19) |
O9i—Na2—O2—Ce1i | 17.51 (12) | O10iii—Ce1—O7—Na1 | −104.56 (19) |
O5vi—Na2—O2—Ce1i | 119.49 (14) | O4ii—Ce1—O7—Na1 | −40.73 (12) |
O4vii—Na2—O2—Ce1i | −69.1 (5) | O3—Ce1—O9—C5 | 84.1 (3) |
O1wv—Na2—O2—Ce1i | −64.60 (13) | O6ii—Ce1—O9—C5 | −80.0 (3) |
O8v—Na2—O2—Na1v | −49.59 (14) | O7—Ce1—O9—C5 | 1.7 (3) |
O9i—Na2—O2—Na1v | 118.40 (12) | O1—Ce1—O9—C5 | 133.4 (3) |
O5vi—Na2—O2—Na1v | −139.61 (14) | O8iii—Ce1—O9—C5 | −99.1 (5) |
O4vii—Na2—O2—Na1v | 31.8 (5) | O2i—Ce1—O9—C5 | 167.2 (3) |
O1wv—Na2—O2—Na1v | 36.30 (11) | O5—Ce1—O9—C5 | 42.2 (3) |
Na1vi—Na2—O2—Na1v | 151.77 (14) | O10iii—Ce1—O9—C5 | −144.2 (3) |
O7—Ce1—O3—C2 | −102.2 (3) | O4ii—Ce1—O9—C5 | −31.9 (3) |
O1—Ce1—O3—C2 | 57.5 (3) | O3—Ce1—O9—Na2i | −99.53 (15) |
O8iii—Ce1—O3—C2 | 13.4 (4) | O6ii—Ce1—O9—Na2i | 96.44 (14) |
O2i—Ce1—O3—C2 | 124.6 (3) | O7—Ce1—O9—Na2i | 178.15 (18) |
O5—Ce1—O3—C2 | −27.2 (3) | O1—Ce1—O9—Na2i | −50.19 (17) |
O9—Ce1—O3—C2 | −167.4 (3) | O8iii—Ce1—O9—Na2i | 77.3 (4) |
O10iii—Ce1—O3—C2 | 94.0 (3) | O2i—Ce1—O9—Na2i | −16.40 (12) |
O4ii—Ce1—O3—C2 | −58.5 (3) | O5—Ce1—O9—Na2i | −141.35 (12) |
O7—Na1—O5—C3 | −96.5 (3) | O10iii—Ce1—O9—Na2i | 32.20 (16) |
O10iv—Na1—O5—C3 | 91.7 (3) | O4ii—Ce1—O9—Na2i | 144.54 (12) |
O1w—Na1—O5—C3 | −8.4 (3) | O10iv—Na1—O1w—Na2ii | 103.69 (13) |
O4ii—Na1—O5—C3 | −169.8 (3) | O4ii—Na1—O1w—Na2ii | −56.1 (6) |
O2ii—Na1—O5—C3 | 172.2 (4) | O5—Na1—O1w—Na2ii | −143.01 (12) |
Na2ii—Na1—O5—C3 | −64.6 (3) | O2ii—Na1—O1w—Na2ii | 36.84 (10) |
Na2vi—Na1—O5—C3 | 137.8 (3) | Ce1—O1—C1—O2 | −170.8 (3) |
O10iv—Na1—O5—Na2vi | −46.10 (14) | Ce1—O1—C1—C1i | 9.1 (6) |
O1w—Na1—O5—Na2vi | −146.19 (14) | Na2—O2—C1—O1 | −21.5 (6) |
O4ii—Na1—O5—Na2vi | 52.43 (11) | Ce1i—O2—C1—O1 | −171.0 (3) |
O2ii—Na1—O5—Na2vi | 34.4 (5) | Na1v—O2—C1—O1 | 72.5 (4) |
O7—Na1—O5—Ce1 | 27.97 (11) | Na2—O2—C1—C1i | 158.6 (3) |
O10iv—Na1—O5—Ce1 | −143.84 (12) | Ce1i—O2—C1—C1i | 9.0 (6) |
O1w—Na1—O5—Ce1 | 116.07 (14) | Na1v—O2—C1—C1i | −107.4 (4) |
O4ii—Na1—O5—Ce1 | −45.31 (11) | Na1v—O4—C2—O3 | 80.6 (5) |
O2ii—Na1—O5—Ce1 | −63.3 (5) | Na2viii—O4—C2—O3 | −36.6 (6) |
O3—Ce1—O5—C3 | 17.4 (3) | Ce1v—O4—C2—O3 | −157.9 (3) |
O6ii—Ce1—O5—C3 | 154.0 (3) | Na1v—O4—C2—C3 | −99.8 (4) |
O7—Ce1—O5—C3 | 99.6 (3) | Na2viii—O4—C2—C3 | 142.9 (3) |
O1—Ce1—O5—C3 | −55.0 (3) | Ce1v—O4—C2—C3 | 21.6 (5) |
O8iii—Ce1—O5—C3 | −126.9 (3) | Ce1—O3—C2—O4 | −146.0 (4) |
O2i—Ce1—O5—C3 | −20.3 (3) | Ce1—O3—C2—C3 | 34.5 (5) |
O9—Ce1—O5—C3 | 62.0 (3) | Ce1v—O6—C3—O5 | −176.4 (3) |
O10iii—Ce1—O5—C3 | −110.1 (3) | Ce1v—O6—C3—C2 | 5.6 (5) |
O4ii—Ce1—O5—C3 | 167.8 (3) | Na2vi—O5—C3—O6 | 37.8 (7) |
O3—Ce1—O5—Na2vi | 167.25 (15) | Na1—O5—C3—O6 | −72.8 (5) |
O6ii—Ce1—O5—Na2vi | −56.22 (16) | Ce1—O5—C3—O6 | 173.6 (3) |
O7—Ce1—O5—Na2vi | −110.59 (13) | Na2vi—O5—C3—C2 | −144.2 (3) |
O1—Ce1—O5—Na2vi | 94.80 (12) | Na1—O5—C3—C2 | 105.1 (4) |
O8iii—Ce1—O5—Na2vi | 22.95 (11) | Ce1—O5—C3—C2 | −8.4 (5) |
O2i—Ce1—O5—Na2vi | 129.50 (11) | O4—C2—C3—O6 | −19.0 (6) |
O9—Ce1—O5—Na2vi | −148.19 (10) | O3—C2—C3—O6 | 160.6 (4) |
O10iii—Ce1—O5—Na2vi | 39.75 (17) | O4—C2—C3—O5 | 162.9 (4) |
O4ii—Ce1—O5—Na2vi | −42.41 (11) | O3—C2—C3—O5 | −17.6 (6) |
O3—Ce1—O5—Na1 | −107.92 (13) | Na2ii—O8—C4—O7 | −5.5 (7) |
O6ii—Ce1—O5—Na1 | 28.61 (16) | Ce1ix—O8—C4—O7 | −174.2 (3) |
O7—Ce1—O5—Na1 | −25.76 (11) | Na2ii—O8—C4—C5 | 172.8 (3) |
O1—Ce1—O5—Na1 | 179.63 (13) | Ce1ix—O8—C4—C5 | 4.0 (6) |
O8iii—Ce1—O5—Na1 | 107.78 (13) | Na1—O7—C4—O8 | 10.0 (7) |
O2i—Ce1—O5—Na1 | −145.67 (11) | Ce1—O7—C4—O8 | −165.1 (3) |
O9—Ce1—O5—Na1 | −63.36 (13) | Na1—O7—C4—C5 | −168.3 (3) |
O10iii—Ce1—O5—Na1 | 124.58 (13) | Ce1—O7—C4—C5 | 16.6 (5) |
O4ii—Ce1—O5—Na1 | 42.42 (11) | Na1x—O10—C5—O9 | −3.9 (7) |
O10iv—Na1—O7—C4 | −78.5 (10) | Ce1ix—O10—C5—O9 | −165.9 (3) |
O1w—Na1—O7—C4 | 42.6 (4) | Na1x—O10—C5—C4 | 176.5 (3) |
O4ii—Na1—O7—C4 | −133.6 (4) | Ce1ix—O10—C5—C4 | 14.6 (5) |
O5—Na1—O7—C4 | 154.6 (4) | Na2i—O9—C5—O10 | 10.0 (7) |
O2ii—Na1—O7—C4 | −40.0 (4) | Ce1—O9—C5—O10 | −174.7 (4) |
O10iv—Na1—O7—Ce1 | 97.2 (8) | Na2i—O9—C5—C4 | −170.4 (3) |
O1w—Na1—O7—Ce1 | −141.69 (15) | Ce1—O9—C5—C4 | 4.9 (5) |
O4ii—Na1—O7—Ce1 | 42.09 (12) | O8—C4—C5—O10 | −12.7 (6) |
O5—Na1—O7—Ce1 | −29.66 (12) | O7—C4—C5—O10 | 165.7 (4) |
O2ii—Na1—O7—Ce1 | 135.73 (12) | O8—C4—C5—O9 | 167.7 (4) |
O3—Ce1—O7—C4 | −86.4 (4) | O7—C4—C5—O9 | −13.9 (6) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+3/2, y−1/2, −z+1/2; (iii) x+1/2, −y+1/2, z+1/2; (iv) x+1, y, z; (v) −x+3/2, y+1/2, −z+1/2; (vi) −x+2, −y+1, −z+1; (vii) x+1/2, −y+3/2, z+1/2; (viii) x−1/2, −y+3/2, z−1/2; (ix) x−1/2, −y+1/2, z−1/2; (x) x−1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1···O3xi | 0.85 (1) | 2.02 (2) | 2.848 (5) | 166 (8) |
O1w—H2···O6xii | 0.85 (1) | 1.99 (3) | 2.813 (5) | 161 (8) |
Symmetry codes: (xi) −x+1, −y+1, −z; (xii) −x+2, −y+1, −z. |
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