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The cerium ion in the title compound, [Ce(OH2)6]2[Cu(OH2)4](C4O4)4·2H2O, is nine-coordinate in a monocapped square-prismatic geometry. The squarate (3,4-di­hydroxy-3-cyclo­butene-1,2-dionate) group links the cerium and copper ions into a three-dimensional network structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536800018791/cf6009sup1.cif
Contains datablocks I, global

fcf

Structure factor file (CIF format) https://doi.org/10.1107/S1600536800018791/cf6009Isup2.fcf
Contains datablock I

CCDC reference: 155842

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.043
  • wR factor = 0.105
  • Data-to-parameter ratio = 16.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
ABSTM_02 Alert A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. ABSTY_01 Alert A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder
Yellow Alert Alert Level C:
PLAT_420 Alert C D-H without acceptor O(1W) - H(12W) ? PLAT_702 Alert C Angle Calc 65.55(15), Rep 65.80(10), Dev. 1.67 Sigma O3 -CE1 -O6W 4.465 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 9 O5 -CU1 -O5 -C5 0.00 0.30 3.555 1.555 1.555 1.555
2 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
3 Alert Level C = Please check

Comment top

Copper(II)–lanthanium(III) complexes having the squarate group to link the the copper and lanthanum cations are potential precursors to high-temperature superconductors as such complexes can be thermally decomposed to the oxides. Only four have been structurally characterized; the lanthanum complex exists as [La2Cu(C4O4)4(H2O)16]·2H2O, and the gadolinium and yttrium complexes as [Ln2Cu(C4O4)4(H2O)12]·2H2O (Bouayad et al., 1992). The La atom is coordinated by nine O atoms, and its geometry is assigned a monocapped square antiprism. The mixed lanthanum–samarium complex has statistically disordered La atoms; one is assigned a tricapped trigonal prismatic geometry and the other a monocapped square antiprismatic geometry (Shi et al., 1995). The assignment is, however, doubtful as the structure appears to have been refined in an unnecessarily low-symmetry space group (Ng & Hu, 2001). The lanthanum, the lanthanum–samarium and the title, (I), cerium dihydrates are isomorphous.

Experimental top

The title complex was synthesized from squaric acid, copper chloride and cerium nitrate by using the procedure for the preparation of the lanthanum complex (Bouayad et al., 1992). Two molar equivalents of betaine were then added to the solution of the mixture in an attempt to synthesize the betaine adduct; however, only the title complex separated from solution.

Refinement top

The final difference map had large peaks and holes near the Ce1 atom.

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. ORTEPII (Johnson, 1976) plot showing the monocapped square-prismatic geometry of cerium in (I) with 50% probability ellipsoids.
[Figure 2] Fig. 2. The hydrogen-bonding interactions and coordination of the metal ions.
Bis[hexaaquacerium(III)] tetraaquacopper(II) tetrasquarate dihydrate top
Crystal data top
[Ce(H2O)6]2[Cu(H2O)4](C4O4)4·2H2OF(000) = 1098
Mr = 1116.23Dx = 2.236 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 6.7685 (1) ÅCell parameters from 8181 reflections
b = 32.2337 (1) Åθ = 1.3–28.3°
c = 8.1730 (1) ŵ = 3.46 mm1
β = 111.578 (1)°T = 298 K
V = 1658.17 (3) Å3Plate, yellow
Z = 20.32 × 0.18 × 0.04 mm
Data collection top
Siemens CCD area-detector
diffractometer
4037 independent reflections
Radiation source: fine-focus sealed tube3283 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.075
Detector resolution: 8.33 pixels mm-1θmax = 28.3°, θmin = 1.3°
ω scansh = 95
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 4234
Tmin = 0.404, Tmax = 0.874l = 910
11717 measured reflections
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)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H-atom parameters not refined
S = 1.02 w = 1/[σ2(Fo2) + (0.0378P)2]
where P = (Fo2 + 2Fc2)/3
4037 reflections(Δ/σ)max = 0.001
241 parametersΔρmax = 1.16 e Å3
0 restraintsΔρmin = 2.62 e Å3
Crystal data top
[Ce(H2O)6]2[Cu(H2O)4](C4O4)4·2H2OV = 1658.17 (3) Å3
Mr = 1116.23Z = 2
Monoclinic, P21/cMo Kα radiation
a = 6.7685 (1) ŵ = 3.46 mm1
b = 32.2337 (1) ÅT = 298 K
c = 8.1730 (1) Å0.32 × 0.18 × 0.04 mm
β = 111.578 (1)°
Data collection top
Siemens CCD area-detector
diffractometer
4037 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
3283 reflections with I > 2σ(I)
Tmin = 0.404, Tmax = 0.874Rint = 0.075
11717 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0430 restraints
wR(F2) = 0.105H-atom parameters not refined
S = 1.02Δρmax = 1.16 e Å3
4037 reflectionsΔρmin = 2.62 e Å3
241 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ce10.03834 (4)0.157242 (8)0.33368 (3)0.0103 (1)
Cu10.00000.00000.00000.0149 (2)
O10.2688 (6)0.2184 (1)0.3781 (5)0.024 (1)
O20.6819 (6)0.1964 (1)0.7230 (5)0.022 (1)
O30.7566 (6)0.2940 (1)0.8134 (5)0.021 (1)
O40.3831 (6)0.3170 (1)0.4447 (5)0.021 (1)
O50.1014 (6)0.0175 (1)0.2464 (5)0.020 (1)
O60.0724 (6)0.0792 (1)0.3433 (5)0.017 (1)
O70.3970 (6)0.0601 (1)0.7457 (5)0.024 (1)
O80.3731 (7)0.0380 (1)0.6492 (5)0.023 (1)
O1w0.0210 (6)0.2059 (1)0.0606 (5)0.024 (1)
O2w0.3832 (6)0.1364 (1)0.5774 (5)0.023 (1)
O3w0.2700 (7)0.1326 (1)0.1717 (5)0.022 (1)
O4w0.2479 (6)0.1297 (1)0.0479 (5)0.022 (1)
O5w0.2585 (6)0.1203 (1)0.4127 (5)0.022 (1)
O6w0.0574 (7)0.1873 (2)0.6301 (5)0.036 (1)
O7w0.2125 (7)0.0379 (1)0.0340 (5)0.023 (1)
O8w0.2776 (6)0.0518 (1)0.0558 (5)0.022 (1)
O9w0.1018 (9)0.1070 (1)0.2044 (6)0.042 (1)
C10.4081 (8)0.2393 (2)0.4942 (7)0.016 (1)
C20.5891 (8)0.2296 (2)0.6506 (7)0.015 (1)
C30.6268 (8)0.2733 (2)0.6887 (7)0.016 (1)
C40.4542 (8)0.2834 (2)0.5248 (7)0.014 (1)
C50.1698 (8)0.0044 (1)0.3830 (6)0.011 (1)
C60.1654 (8)0.0478 (2)0.4274 (7)0.013 (1)
C70.3072 (9)0.0388 (2)0.6108 (7)0.016 (1)
C80.2975 (8)0.0053 (2)0.5667 (6)0.014 (1)
H1w10.03590.18900.04310.050*
H1w20.10070.22410.08420.050*
H2w10.49610.15570.64110.050*
H2w20.40430.11100.64560.050*
H3w10.22840.10400.14330.050*
H3w20.26060.14660.06320.050*
H4w10.19480.13810.04370.050*
H4w20.36600.14800.03890.050*
H5w10.23710.09080.39960.060*
H5w20.21810.12460.53940.060*
H6w10.15370.17040.72370.050*
H6w20.08050.18780.64100.050*
H7w10.28250.05410.07340.050*
H7w20.14260.05680.13020.050*
H8w10.28960.05990.05490.050*
H8w20.42050.04460.13750.050*
H9w10.12720.07700.19660.050*
H9w20.14730.11370.32960.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ce10.0108 (2)0.0096 (2)0.0080 (2)0.0006 (1)0.0006 (1)0.0005 (1)
Cu10.0209 (5)0.0148 (5)0.0067 (4)0.0035 (4)0.0023 (3)0.0004 (3)
O10.024 (2)0.020 (2)0.019 (2)0.011 (2)0.002 (2)0.006 (2)
O20.023 (2)0.015 (2)0.021 (2)0.001 (2)0.003 (2)0.001 (2)
O30.023 (2)0.024 (2)0.014 (2)0.013 (2)0.004 (2)0.007 (2)
O40.025 (2)0.013 (2)0.019 (2)0.002 (2)0.003 (2)0.001 (2)
O50.032 (2)0.016 (2)0.008 (2)0.001 (2)0.004 (2)0.001 (2)
O60.021 (2)0.008 (2)0.017 (2)0.004 (2)0.002 (2)0.003 (1)
O70.032 (2)0.019 (2)0.012 (2)0.004 (2)0.002 (2)0.004 (2)
O80.030 (2)0.014 (2)0.018 (2)0.002 (2)0.000 (2)0.006 (2)
O1w0.030 (2)0.024 (2)0.014 (2)0.004 (2)0.004 (2)0.000 (2)
O2w0.021 (2)0.013 (2)0.023 (2)0.001 (2)0.005 (2)0.001 (2)
O3w0.031 (2)0.016 (2)0.024 (2)0.003 (2)0.016 (2)0.003 (2)
O4w0.024 (2)0.025 (2)0.012 (2)0.002 (2)0.001 (2)0.000 (2)
O5w0.025 (2)0.019 (2)0.024 (2)0.000 (2)0.013 (2)0.002 (2)
O6w0.022 (2)0.065 (3)0.016 (2)0.010 (2)0.001 (2)0.004 (2)
O7w0.035 (2)0.018 (2)0.016 (2)0.005 (2)0.009 (2)0.003 (2)
O8w0.022 (2)0.025 (2)0.015 (2)0.001 (2)0.003 (2)0.002 (2)
O9w0.075 (4)0.030 (3)0.026 (3)0.012 (2)0.025 (3)0.006 (2)
C10.015 (3)0.021 (3)0.011 (2)0.005 (2)0.004 (2)0.003 (2)
C20.017 (3)0.014 (3)0.015 (3)0.004 (2)0.007 (2)0.001 (2)
C30.015 (3)0.021 (3)0.013 (3)0.003 (2)0.007 (2)0.001 (2)
C40.017 (3)0.016 (3)0.011 (3)0.003 (2)0.006 (2)0.002 (2)
C50.013 (2)0.009 (2)0.012 (2)0.003 (2)0.007 (2)0.002 (2)
C60.014 (3)0.013 (2)0.012 (2)0.002 (2)0.007 (2)0.002 (2)
C70.020 (3)0.019 (3)0.009 (2)0.002 (2)0.006 (2)0.000 (2)
C80.016 (3)0.017 (3)0.008 (2)0.002 (2)0.003 (2)0.000 (2)
Geometric parameters (Å, º) top
Ce1—O12.456 (4)C2—C31.446 (7)
Ce1—O3i2.429 (4)C3—C41.454 (7)
Ce1—O62.525 (3)C5—C61.449 (7)
Ce1—O1w2.635 (4)C5—C81.464 (7)
Ce1—O2w2.540 (4)C6—C71.481 (7)
Ce1—O3w2.523 (4)C7—C81.462 (7)
Ce1—O4w2.582 (4)O1w—H1w10.98
Ce1—O5w2.613 (4)O1w—H1w20.97
Ce1—O6w2.568 (4)O2w—H2w10.98
Cu1—O51.957 (4)O2w—H2w20.97
Cu1—O5ii1.957 (4)O3w—H3w10.97
Cu1—O7w1.984 (4)O3w—H3w20.98
Cu1—O7wii1.984 (4)O4w—H4w10.98
Cu1—O8w2.427 (4)O4w—H4w20.97
Cu1—O8wii2.427 (4)O5w—H5w10.97
O1—C11.259 (6)O5w—H5w20.98
O2—C21.272 (6)O6w—H6w10.97
O3—C31.264 (6)O6w—H6w20.97
O4—C41.264 (6)O7w—H7w10.98
O5—C51.256 (6)O7w—H7w20.97
O6—C61.254 (6)O8w—H8w10.97
O7—C71.251 (6)O8w—H8w20.98
O8—C81.255 (6)O9w—H9w10.99
C1—C21.442 (7)O9w—H9w20.98
C1—C41.459 (7)
O1—Ce1—O3i86.0 (1)C3—O3—Ce1iii133.8 (3)
O1—Ce1—O6138.5 (1)C5—O5—Cu1128.9 (3)
O1—Ce1—O1w62.5 (1)C6—O6—Ce1147.4 (3)
O1—Ce1—O2w75.3 (1)O1—C1—C2135.1 (5)
O1—Ce1—O3w81.2 (1)O1—C1—C4134.8 (5)
O1—Ce1—O4w129.3 (1)C2—C1—C490.1 (4)
O1—Ce1—O5w146.5 (1)O2—C2—C1135.1 (5)
O1—Ce1—O6w75.5 (1)O2—C2—C3134.6 (5)
O3i—Ce1—O6135.0 (1)C1—C2—C390.3 (4)
O3i—Ce1—O1w71.7 (1)O3—C3—C2134.7 (5)
O3i—Ce1—O2w134.2 (1)O3—C3—C4135.2 (5)
O3i—Ce1—O3w142.3 (1)C2—C3—C490.1 (4)
O3i—Ce1—O4w81.5 (1)O4—C4—C3133.8 (5)
O3i—Ce1—O5w69.9 (1)O4—C4—C1136.8 (5)
O3i—Ce1—O6w65.8 (1)C3—C4—C189.3 (4)
O6—Ce1—O1w127.1 (1)O5—C5—C6136.9 (5)
O6—Ce1—O2w70.4 (1)O5—C5—C8132.7 (4)
O6—Ce1—O3w68.7 (1)C6—C5—C890.5 (4)
O6—Ce1—O4w73.5 (1)O6—C6—C5134.0 (5)
O6—Ce1—O5w66.9 (1)O6—C6—C7136.1 (5)
O6—Ce1—O6w111.9 (1)C5—C6—C789.9 (4)
O1w—Ce1—O2w129.2 (1)O7—C7—C8135.6 (5)
O1w—Ce1—O3w70.9 (1)O7—C7—C6135.1 (5)
O1w—Ce1—O4w66.9 (1)C8—C7—C689.3 (4)
O1w—Ce1—O5w126.1 (1)O8—C8—C7135.4 (5)
O1w—Ce1—O6w121.0 (1)O8—C8—C5134.5 (5)
O2w—Ce1—O3w76.1 (1)C7—C8—C590.1 (4)
O2w—Ce1—O6w69.3 (1)Ce1—O1w—H1w1109.7
O2w—Ce1—O4w141.8 (1)Ce1—O1w—H1w2109.7
O2w—Ce1—O5w104.7 (1)H1w1—O1w—H1w2108.6
O3w—Ce1—O4w79.7 (1)Ce1—O2w—H2w1124.3
O3w—Ce1—O5w132.0 (1)Ce1—O2w—H2w2124.9
O3w—Ce1—O6w142.0 (1)H2w1—O2w—H2w2108.1
O4w—Ce1—O6w138.0 (1)Ce1—O3w—H3w1104.1
O4w—Ce1—O5w71.2 (1)Ce1—O3w—H3w2119.2
O5w—Ce1—O6w73.5 (1)H3w1—O3w—H3w2107.8
O5—Cu1—O5ii180.0Ce1—O4w—H4w1103.5
O5—Cu1—O7w91.8 (2)Ce1—O4w—H4w2100.5
O5—Cu1—O7wii88.2 (2)H4w1—O4w—H4w2107.3
O5—Cu1—O8w92.9 (1)Ce1—O5w—H5w1105.0
O5—Cu1—O8wii87.1 (1)Ce1—O5w—H5w2104.8
O5ii—Cu1—O7w88.2 (2)H5w1—O5w—H5w2105.1
O5ii—Cu1—O7wii91.8 (2)Ce1—O6w—H6w1108.6
O5ii—Cu1—O8w87.1 (2)Ce1—O6w—H6w2112.1
O5ii—Cu1—O8wii92.9 (2)H6w1—O6w—H6w2109.1
O7w—Cu1—O7wii180.0Cu1—O7w—H7w1109.8
O7w—Cu1—O8w95.8 (2)Cu1—O7w—H7w2109.7
O7w—Cu1—O8wii84.2 (2)H7w1—O7w—H7w2109.0
O7wii—Cu1—O8w84.2 (2)Cu1—O8w—H8w1109.5
O7wii—Cu1—O8wii95.8 (2)Cu1—O8w—H8w2117.9
O8w—Cu1—O8wii180.00H8w1—O8w—H8w2107.3
C1—O1—Ce1143.1 (4)H9w1—O9w—H9w2106.8
O3i—Ce1—O1—C1100.8 (6)O2—C2—C3—C4174.3 (6)
O3w—Ce1—O1—C1114.8 (6)C1—C2—C3—C43.9 (4)
O6—Ce1—O1—C171.9 (7)O3—C3—C4—O46 (1)
O2w—Ce1—O1—C137.0 (6)C2—C3—C4—O4174.4 (6)
O6w—Ce1—O1—C135.0 (6)O3—C3—C4—C1176.1 (6)
O4w—Ce1—O1—C1176.3 (6)C2—C3—C4—C13.8 (4)
O5w—Ce1—O1—C157.5 (7)O1—C1—C4—O45 (1)
O1w—Ce1—O1—C1172.2 (7)C2—C1—C4—O4174.3 (7)
O5ii—Cu1—O5—C50.0 (3)O1—C1—C4—C3176.8 (7)
O7w—Cu1—O5—C555.5 (5)C2—C1—C4—C33.8 (4)
O7wii—Cu1—O5—C5124.5 (5)Cu1—O5—C5—C616.1 (9)
O8wii—Cu1—O5—C5139.6 (5)Cu1—O5—C5—C8161.4 (4)
O8w—Cu1—O5—C540.4 (5)Ce1—O6—C6—C5168.4 (4)
O3i—Ce1—O6—C6119.3 (6)Ce1—O6—C6—C715 (1)
O1—Ce1—O6—C650.2 (7)O5—C5—C6—O68 (1)
O3w—Ce1—O6—C696.5 (6)C8—C5—C6—O6174.3 (6)
O2w—Ce1—O6—C614.3 (6)O5—C5—C6—C7174.4 (6)
O6w—Ce1—O6—C642.5 (7)C8—C5—C6—C73.7 (4)
O4w—Ce1—O6—C6178.3 (7)O6—C6—C7—O76 (1)
O5w—Ce1—O6—C6102.1 (6)C5—C6—C7—O7176.2 (7)
O1w—Ce1—O6—C6139.2 (6)O6—C6—C7—C8174.2 (6)
Ce1—O1—C1—C240 (1)C5—C6—C7—C83.7 (4)
Ce1—O1—C1—C4140.5 (5)O7—C7—C8—O82 (1)
O1—C1—C2—O25 (1)C6—C7—C8—O8178.6 (7)
C4—C1—C2—O2174.3 (7)O7—C7—C8—C5176.2 (7)
O1—C1—C2—C3176.8 (7)C6—C7—C8—C53.7 (4)
C4—C1—C2—C33.8 (4)O5—C5—C8—O83 (1)
Ce1iii—O3—C3—C2116.7 (6)C6—C5—C8—O8178.4 (6)
Ce1iii—O3—C3—C463.4 (9)O5—C5—C8—C7174.5 (6)
O2—C2—C3—O36 (1)C6—C5—C8—C73.8 (4)
C1—C2—C3—O3176.1 (6)
Symmetry codes: (i) x1, y+1/2, z1/2; (ii) x, y, z; (iii) x+1, y+1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O10.972.262.646 (5)103
O1w—H1w1···O2iv0.982.162.769 (5)119
O2w—H2w1···O20.981.772.734 (5)170
O2w—H2w2···O70.971.842.802 (5)170
O3w—H3w2···O4v0.981.902.776 (5)149
O3w—H3w1···O8w0.971.912.781 (5)149
O4w—H4w1···O9w0.981.932.696 (6)133
O4w—H4w2···O4i0.971.952.889 (5)162
O5w—H5w1···O8vi0.971.902.756 (5)145
O5w—H5w2···O9wvii0.982.032.943 (6)155
O6w—H6w1···O4viii0.971.942.706 (5)134
O6w—H6w2···O2ix0.971.982.923 (6)165
O7w—H7w1···O7iv0.982.142.909 (5)135
O7w—H7w2···O60.971.952.880 (5)160
O8w—H8w2···O8x0.981.802.722 (5)155
O8w—H8w1···O7xi0.972.012.942 (6)159
O9w—H9w1···O5ii0.991.982.905 (5)155
O9w—H9w2···O5wxi0.981.972.943 (6)173
Symmetry codes: (i) x1, y+1/2, z1/2; (ii) x, y, z; (iv) x1, y, z1; (v) x, y+1/2, z1/2; (vi) x, y, z+1; (vii) x, y, z+1; (viii) x, y+1/2, z+1/2; (ix) x1, y, z; (x) x+1, y, z+1; (xi) x, y, z1.

Experimental details

Crystal data
Chemical formula[Ce(H2O)6]2[Cu(H2O)4](C4O4)4·2H2O
Mr1116.23
Crystal system, space groupMonoclinic, P21/c
Temperature (K)298
a, b, c (Å)6.7685 (1), 32.2337 (1), 8.1730 (1)
β (°) 111.578 (1)
V3)1658.17 (3)
Z2
Radiation typeMo Kα
µ (mm1)3.46
Crystal size (mm)0.32 × 0.18 × 0.04
Data collection
DiffractometerSiemens CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.404, 0.874
No. of measured, independent and
observed [I > 2σ(I)] reflections
11717, 4037, 3283
Rint0.075
(sin θ/λ)max1)0.667
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.043, 0.105, 1.02
No. of reflections4037
No. of parameters241
H-atom treatmentH-atom parameters not refined
Δρmax, Δρmin (e Å3)1.16, 2.62

Computer programs: SMART (Siemens, 1996), SAINT (Siemens, 1996), SAINT, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEPII (Johnson, 1976), SHELXL97.

Selected geometric parameters (Å, º) top
Ce1—O12.456 (4)Ce1—O6w2.568 (4)
Ce1—O3i2.429 (4)Cu1—O51.957 (4)
Ce1—O62.525 (3)Cu1—O5ii1.957 (4)
Ce1—O1w2.635 (4)Cu1—O7w1.984 (4)
Ce1—O2w2.540 (4)Cu1—O7wii1.984 (4)
Ce1—O3w2.523 (4)Cu1—O8w2.427 (4)
Ce1—O4w2.582 (4)Cu1—O8wii2.427 (4)
Ce1—O5w2.613 (4)
O1—Ce1—O3i86.0 (1)O2w—Ce1—O3w76.1 (1)
O1—Ce1—O6138.5 (1)O2w—Ce1—O6w69.3 (1)
O1—Ce1—O1w62.5 (1)O2w—Ce1—O4w141.8 (1)
O1—Ce1—O2w75.3 (1)O2w—Ce1—O5w104.7 (1)
O1—Ce1—O3w81.2 (1)O3w—Ce1—O4w79.7 (1)
O1—Ce1—O4w129.3 (1)O3w—Ce1—O5w132.0 (1)
O1—Ce1—O5w146.5 (1)O3w—Ce1—O6w142.0 (1)
O1—Ce1—O6w75.5 (1)O4w—Ce1—O6w138.0 (1)
O3i—Ce1—O6135.0 (1)O4w—Ce1—O5w71.2 (1)
O3i—Ce1—O1w71.7 (1)O5w—Ce1—O6w73.5 (1)
O3i—Ce1—O2w134.2 (1)O5—Cu1—O5ii180.0
O3i—Ce1—O3w142.3 (1)O5—Cu1—O7w91.8 (2)
O3i—Ce1—O4w81.5 (1)O5—Cu1—O7wii88.2 (2)
O3i—Ce1—O5w69.9 (1)O5—Cu1—O8w92.9 (1)
O3i—Ce1—O6w65.8 (1)O5—Cu1—O8wii87.1 (1)
O6—Ce1—O1w127.1 (1)O5ii—Cu1—O7w88.2 (2)
O6—Ce1—O2w70.4 (1)O5ii—Cu1—O7wii91.8 (2)
O6—Ce1—O3w68.7 (1)O5ii—Cu1—O8w87.1 (2)
O6—Ce1—O4w73.5 (1)O5ii—Cu1—O8wii92.9 (2)
O6—Ce1—O5w66.9 (1)O7w—Cu1—O7wii180.0
O6—Ce1—O6w111.9 (1)O7w—Cu1—O8w95.8 (2)
O1w—Ce1—O2w129.2 (1)O7w—Cu1—O8wii84.2 (2)
O1w—Ce1—O3w70.9 (1)O7wii—Cu1—O8w84.2 (2)
O1w—Ce1—O4w66.9 (1)O7wii—Cu1—O8wii95.8 (2)
O1w—Ce1—O5w126.1 (1)O8w—Cu1—O8wii180.00
O1w—Ce1—O6w121.0 (1)
Symmetry codes: (i) x1, y+1/2, z1/2; (ii) x, y, z.
 

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