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The new tetranuclear alkoxide hexa-μ2-isopropoxy-1:2κ4O;1:3κ4O;1:4κ4O-hexaisopropoxy-2κ2O,3κ2O,4κ2O-trialumin­ium(III)­neodymium(III), [Nd{Al(C3H7O)4}3], has a metal–oxy­gen NdAl3O12 core which consists of four metal atoms arranged in an approximately planar triangular geometry. The central Nd atom is six-coordinated by O atoms and the Al atoms are four-coordinated by O atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270101000750/jz1432sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270101000750/jz1432Isup2.hkl
Contains datablock I

CCDC reference: 164622

Comment top

Lanthanide-aluminium-based alkoxides have recently received much interest because of their structures in the solid state (Kritikos et al., 2001). Another appealing feature of these compounds is that they can be used as precursors in oxide-based materials. Of particular interest is the potential use of [M{Al(iPrO)4}3] (M is Er, Eu or Nd) in high-purity optical materials (Westin et al., 1998, 2000). We present here the structure of the title compound, (I), a new member of this series of materials. \sch

As expected from its composition, compound (I) is almost isostructural with the orthorhombic [Er{Al(iPrO)4}3] (space group P212121; Wijk et al., 1996) and can be considered as a monoclinic deviation from the latter. There is no significant difference in the molecular geometry of the two. The Er-phase, in contrast with the Nd-phase, was studied at room temperature, which might explain the difference in their space groups. It was found by means of PLATON (Spek, 1990) that (I) also possesses, though rather approximately, P212121 symmetry with a maximum deviation of 0.9 Å. An additional pseudo 21 axis relates two independent molecules of (I) present in the asymmetric unit, which thus have nearly identical geometry.

The point group symmetry of the metal-oxygen core of (I) is close to C3, as determined by SYMMOL (Pilati & Forni, 2000); the r.m.s. deviation is estimated at 0.12 Å. The three Al atoms form a triangle, with the Nd atom in the centre. Nd and Al are interconnected by two bridging µ2-O atoms, with µ2-O—Nd-µ2-O angles close to 64.2 (2)°. Each Al has two additional isopropoxy O atoms completing the distorted tetrahedral coordination sphere. Al-µ2-O distances are close to the average value of 1.79 (1) Å, while terminal O atoms are located approximately 1.70 (1) Å from Al. The µ2-O—Al-µ2O and O—Al—O valence angles are close to 89° and 118°, respectively. In addition, all six Nd—O bonds are close to the average value of 2.352 (11) Å. The coordination polyhedron of the Nd atom can be described as halfway between octahedral and trigonal prismatic, i.e. the triangular face of the octahedron is rotated around the threefold axis by 28°.

Interestingly, a solvated analogue, [Nd{Al(iPrO)4}3].iPrOH, of (I) has recently been reported by Veith et al. (2000). In this molecule, the central Nd atom is bonded to an additional protonated isopropoxy group and is thus seven-coordinated by O atoms. Accordingly, this leads to distortion of the molecule from C3 symmetry to C1 and an increase of the average Nd—O distance to 2.44 (6) Å. However, the NdAl3 metal core still has planar geometry (point group Cs, r.m.s. deviation 0.15 Å). The AlO4 tetrahedra are similar to those in (I): Al-µ2-O and Al—O bond distances are close to 1.8 and 1.7 Å, respectively, and µ2-O—Al-µ2-O and O—Al—O valence angles are around 89 and 116°, respectively. These tetrahedra are somewhat different in the similar molecule [Al{Al(iPrO)4}3] (Turova et al., 1979; Folting et al., 1991); while distances remain the same, angles change to 83° for µ2-O—Al-µ2-O and 120° for O—Al—O. It has been observed that [Nd{Al(iPrO)4}3].iPrOH decomposes into [Nd{Al(iPrO)4}3] during distillation under vacuum (Veith et al., 2000).

Related literature top

For related literature, see: Flack (1983); Folting et al. (1991); Kritikos et al. (2001); Pilati & Forni (2000); Spek (1990); Turova et al. (1979); Veith et al. (2000); Westin et al. (1998, 2000); Wijk et al. (1996).

Experimental top

All reactions were performed under an argon atmosphere (<1 p.p.m. H2O, O2) in a glove-box. The toluene, 2-propanol (iPrOH) and n-hexane solvents were dried by distillation over CaH2 under an inert atmosphere. The potassium and anhydrous NdCl3 (Strem Chemicals, 99.9%) were used as purchased, while the Al4(iPrO)12 (Sigma, 99.9%) was recrystallized from toluene-iPrOH before use. Potassium (21.07 mmol) was dissolved in iPrOH-toluene (20 ml; 1:1, v/v) and Al4(iPrO)12 (21.08 mmol) was added with stirring. After 30 min, NdCl3 (7.025 mmol) was added and 48 h later the mixture was centrifuged to precipitate the solid KCl formed in the reaction. The blue solution was evaporated to dryness and dissolved in toluene-n-hexane (1:1, v/v) and once again evaporated to dryness. Compound (I) was then crystallized over a period of more than one month from a concentrated n-hexane solution. FT—IR (nujol, cm-1): 1184, 1171, 1138, 1126, 1119, 1033, 955, 862, 855, 830, 702, 673, 607, 568, 477, 448, 398. The peaks at 1200–1100 cm-1 correspond to C—C vibrations from the isopropyl groups.

Refinement top

The absolute structure of (I) was chosen according to the Flack parameter (Flack, 1983), based on 6949 Friedel pairs. The CH(CH3)2 groups connected to O1, O9, O10, O11, O13, O19, O21 and O23 were disordered over two sites, which were refined isotropically. A common occupancy factor was used for every atom within any given disordered group. The sum of the occupancy factors of two disordered groups connected to the same O atom was constrained to 1.0. The final values of the occupancy factors corresponding to the above O atoms were 0.19 (2), 0.39 (2), 0.38 (2), 0.38 (2), 0.39 (2), 0.42 (2), 0.43 (5) and 0.36 (2), respectively. 1,2 C—C bonding distances were restrained to the expected value of 1.52 Å, and 1,3 C···C interatomic distances were restrained to 2.45 Å. All H atoms were placed in calculated positions with isotropic displacement parameters 1.2 times the Uiso of their respective parent C atom. CH3 (C—H 0.98 Å) and CH (C—H 1.00 Å) groups were constrained to idealized geometries, with H atoms riding. The crystal under investigation was twinned by pseudo-merohedry, with the twin law 1 0 0, 0 1 0, 0 0 1. The twin fraction was refined to 0.3510 (6).

Computing details top

Data collection: IPDS Software (Stoe & Cie, 1996); cell refinement: IPDS Software; data reduction: IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999).

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 30% probability displacement ellipsoids. H atoms have been omitted for clarity. Only the higher occupancy part of each disordered CH(CH3)2 group is shown, and only one molecule from the asymmetric unit.
hexa-µ2-isopropoxy-1:2κ4O;1:3κ4O;1:4κ4O-hexaisopropoxy- 2κ2O,3κ2O,4κ2O-trialuminium(III)neodymium(III) top
Crystal data top
[Nd{Al(C3H7O)4}3]F(000) = 1980
Mr = 934.21Dx = 1.230 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2y1Cell parameters from 5000 reflections
a = 13.1476 (15) Åθ = 6–22.9°
b = 22.6558 (16) ŵ = 1.13 mm1
c = 16.9355 (19) ÅT = 110 K
β = 90.221 (14)°Irregular, pale blue
V = 5044.5 (9) Å30.40 × 0.20 × 0.15 mm
Z = 4
Data collection top
Stoe IPDS
diffractometer
16370 independent reflections
Radiation source: fine-focus sealed tube15077 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
Detector resolution: 6.67 pixels mm-1θmax = 26.1°, θmin = 2.6°
ϕ oscillation scansh = 1616
Absorption correction: numerical
[X-SHAPE (Stoe & Cie, 1996) and X-RED (Stoe & Cie, 1996)]
k = 2727
Tmin = 0.661, Tmax = 0.849l = 2020
26970 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.031H-atom parameters constrained
wR(F2) = 0.069 w = 1/[σ2(Fo2) + (0.0351P)2 + 0.0284P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.002
16370 reflectionsΔρmax = 0.68 e Å3
922 parametersΔρmin = 0.92 e Å3
49 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.022 (9)
Crystal data top
[Nd{Al(C3H7O)4}3]V = 5044.5 (9) Å3
Mr = 934.21Z = 4
Monoclinic, P21Mo Kα radiation
a = 13.1476 (15) ŵ = 1.13 mm1
b = 22.6558 (16) ÅT = 110 K
c = 16.9355 (19) Å0.40 × 0.20 × 0.15 mm
β = 90.221 (14)°
Data collection top
Stoe IPDS
diffractometer
16370 independent reflections
Absorption correction: numerical
[X-SHAPE (Stoe & Cie, 1996) and X-RED (Stoe & Cie, 1996)]
15077 reflections with I > 2σ(I)
Tmin = 0.661, Tmax = 0.849Rint = 0.035
26970 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.031H-atom parameters constrained
wR(F2) = 0.069Δρmax = 0.68 e Å3
S = 1.03Δρmin = 0.92 e Å3
16370 reflectionsAbsolute structure: Flack (1983)
922 parametersAbsolute structure parameter: 0.022 (9)
49 restraints
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*/UeqOcc. (<1)
Nd10.87887 (2)0.511856 (10)0.03536 (2)0.02095 (6)
Al10.77068 (14)0.63671 (8)0.01340 (12)0.0256 (4)
Al21.11738 (16)0.48621 (9)0.00331 (14)0.0326 (4)
Al30.74068 (14)0.41185 (8)0.12536 (11)0.0246 (4)
O10.8688 (3)0.61453 (18)0.0540 (3)0.0258 (10)
C10.957 (3)0.6350 (14)0.112 (2)0.042 (10)*0.195 (17)
H10.98160.60010.14330.051*0.195 (17)
C21.043 (2)0.6613 (13)0.070 (2)0.020 (7)*0.195 (17)
H21.04450.64620.01570.024*0.195 (17)
H31.10700.65090.09680.024*0.195 (17)
H41.03580.70440.06890.024*0.195 (17)
C30.901 (2)0.6752 (18)0.1659 (17)0.037 (9)*0.195 (17)
H50.82990.66300.16880.045*0.195 (17)
H60.90520.71570.14560.045*0.195 (17)
H70.93180.67360.21880.045*0.195 (17)
C40.9313 (6)0.6607 (4)0.0902 (5)0.027 (2)*0.805 (17)
H80.89300.69870.08810.033*0.805 (17)
C51.0256 (6)0.6670 (4)0.0429 (7)0.035 (2)*0.805 (17)
H91.00790.67910.01100.042*0.805 (17)
H101.06170.62920.04150.042*0.805 (17)
H111.06950.69700.06710.042*0.805 (17)
C60.9508 (8)0.6451 (5)0.1752 (5)0.044 (3)*0.805 (17)
H120.88590.64290.20340.053*0.805 (17)
H130.99380.67550.19950.053*0.805 (17)
H140.98530.60680.17820.053*0.805 (17)
O20.7536 (3)0.56076 (16)0.0406 (3)0.0220 (8)
C70.6685 (5)0.5359 (3)0.0833 (4)0.0292 (14)
H150.69110.49760.10670.035*
C80.5829 (4)0.5233 (3)0.0287 (4)0.0359 (15)
H160.60590.49620.01280.043*
H170.52680.50520.05820.043*
H180.55970.56020.00460.043*
C90.6380 (5)0.5767 (3)0.1509 (4)0.0371 (15)
H190.69630.58270.18590.045*
H200.61600.61480.12940.045*
H210.58190.55890.18080.045*
O31.0038 (3)0.4986 (2)0.0610 (3)0.0303 (11)
C101.0114 (5)0.5114 (4)0.1448 (4)0.0335 (14)
H221.07780.49540.16390.040*
C110.9271 (6)0.4796 (4)0.1889 (4)0.0475 (19)
H230.93130.43710.17810.057*
H240.93440.48640.24570.057*
H250.86100.49460.17130.057*
C121.0117 (7)0.5768 (4)0.1585 (5)0.0474 (19)
H261.06720.59490.12810.057*
H270.94660.59350.14140.057*
H281.02150.58480.21480.057*
O41.0430 (3)0.48805 (19)0.0826 (3)0.0273 (10)
C131.0691 (6)0.4690 (3)0.1621 (4)0.0386 (17)
H291.01770.48610.19890.046*
C141.0633 (7)0.4026 (4)0.1689 (5)0.052 (2)
H300.99500.38930.15380.062*
H311.07750.39090.22350.062*
H321.11350.38460.13380.062*
C151.1740 (6)0.4928 (5)0.1861 (5)0.065 (3)
H331.17300.53600.18460.078*
H341.22540.47800.14930.078*
H351.19050.47950.23970.078*
O50.7911 (3)0.42107 (18)0.0283 (3)0.0273 (9)
C160.7932 (6)0.3771 (3)0.0340 (5)0.0383 (16)
H360.79640.39830.08570.046*
C170.8877 (7)0.3412 (4)0.0257 (6)0.061 (2)
H370.94720.36720.02890.073*
H380.89050.31200.06830.073*
H390.88750.32090.02540.073*
C180.6964 (6)0.3409 (3)0.0332 (5)0.0516 (19)
H400.63770.36710.03940.062*
H410.69130.31970.01710.062*
H420.69770.31240.07670.062*
O60.7962 (3)0.48158 (18)0.1515 (2)0.0221 (8)
C190.7711 (5)0.5166 (3)0.2190 (4)0.0334 (14)
H430.82960.54350.23050.040*
C200.6779 (6)0.5544 (3)0.2011 (4)0.0406 (17)
H440.69200.58000.15580.049*
H450.66170.57870.24730.049*
H460.61990.52880.18870.049*
C210.7537 (6)0.4775 (3)0.2909 (4)0.0406 (17)
H470.81580.45500.30240.049*
H480.69770.45010.28010.049*
H490.73660.50220.33650.049*
O70.8272 (3)0.6802 (2)0.0804 (3)0.0412 (11)
C220.8114 (6)0.7137 (3)0.1507 (5)0.0426 (17)
H500.78190.68700.19190.051*
C230.9126 (6)0.7345 (3)0.1783 (5)0.051 (2)
H510.95750.70050.18630.062*
H520.94250.76080.13860.062*
H530.90460.75590.22820.062*
C240.7412 (7)0.7636 (4)0.1390 (6)0.062 (3)
H540.67520.74880.12120.075*
H550.73250.78490.18890.075*
H560.76940.79040.09910.075*
O80.6614 (3)0.66056 (17)0.0299 (3)0.0360 (11)
C250.6298 (5)0.7173 (3)0.0536 (4)0.0374 (16)
H570.68020.74710.03470.045*
C260.5273 (6)0.7310 (4)0.0180 (6)0.062 (3)
H580.53210.72990.03970.075*
H590.50550.77040.03480.075*
H600.47760.70170.03570.075*
C270.6256 (10)0.7194 (4)0.1424 (5)0.070 (3)
H610.69310.71070.16420.084*
H620.57670.69010.16150.084*
H630.60440.75890.15940.084*
O91.1731 (4)0.4197 (2)0.0161 (3)0.0475 (14)
C281.2360 (18)0.4090 (11)0.0865 (17)0.070 (8)*0.393 (17)
H641.24310.44440.12120.084*0.393 (17)
C291.3352 (14)0.3872 (10)0.0541 (14)0.060 (7)*0.393 (17)
H651.37510.42080.03470.072*0.393 (17)
H661.37290.36700.09580.072*0.393 (17)
H671.32240.35980.01060.072*0.393 (17)
C301.1760 (17)0.3599 (11)0.1239 (16)0.063 (7)*0.393 (17)
H681.11300.37580.14650.076*0.393 (17)
H691.15950.33020.08380.076*0.393 (17)
H701.21650.34160.16570.076*0.393 (17)
C311.2246 (9)0.3791 (6)0.0619 (7)0.043 (3)*0.607 (17)
H711.27010.35610.02590.051*0.607 (17)
C321.2901 (11)0.4105 (7)0.1186 (9)0.058 (4)*0.607 (17)
H721.33430.43810.09010.070*0.607 (17)
H731.24760.43230.15630.070*0.607 (17)
H741.33200.38180.14720.070*0.607 (17)
C331.1527 (10)0.3360 (6)0.1006 (8)0.051 (4)*0.607 (17)
H751.11210.31620.06010.061*0.607 (17)
H761.19180.30650.13010.061*0.607 (17)
H771.10750.35720.13700.061*0.607 (17)
O101.1918 (4)0.5464 (2)0.0159 (4)0.0587 (19)
C341.2912 (11)0.5625 (6)0.0382 (11)0.021 (4)*0.38 (3)
H781.33640.52850.02480.025*0.38 (3)
C351.3182 (15)0.6124 (8)0.0189 (12)0.036 (6)*0.38 (3)
H791.29990.60090.07270.044*0.38 (3)
H801.28050.64810.00410.044*0.38 (3)
H811.39140.62030.01640.044*0.38 (3)
C361.3160 (16)0.5805 (9)0.1198 (11)0.041 (5)*0.38 (3)
H821.30010.54820.15620.049*0.38 (3)
H831.38860.59000.12310.049*0.38 (3)
H841.27590.61540.13410.049*0.38 (3)
C371.3000 (9)0.5570 (5)0.0098 (8)0.033 (3)*0.62 (3)
H851.33760.51860.00960.040*0.62 (3)
C381.3314 (12)0.5931 (7)0.0588 (8)0.054 (4)*0.62 (3)
H861.31770.57130.10760.065*0.62 (3)
H871.29310.63020.05890.065*0.62 (3)
H881.40430.60170.05530.065*0.62 (3)
C391.3195 (12)0.5895 (7)0.0859 (9)0.055 (4)*0.62 (3)
H891.29970.56450.13070.066*0.62 (3)
H901.39200.59910.08970.066*0.62 (3)
H911.27950.62600.08690.066*0.62 (3)
O110.6124 (4)0.41890 (19)0.1349 (3)0.0376 (11)
C400.5140 (15)0.3935 (9)0.1309 (11)0.032 (6)*0.381 (16)
H920.50480.37640.07690.039*0.381 (16)
C410.4338 (18)0.4395 (9)0.1424 (14)0.064 (7)*0.381 (16)
H930.44240.47080.10310.076*0.381 (16)
H940.44010.45630.19560.076*0.381 (16)
H950.36650.42160.13620.076*0.381 (16)
C420.504 (2)0.3444 (10)0.1894 (16)0.072 (8)*0.381 (16)
H960.55910.31570.18100.086*0.381 (16)
H970.43840.32490.18240.086*0.381 (16)
H980.50920.36040.24300.086*0.381 (16)
C430.5308 (10)0.3774 (7)0.1334 (6)0.031 (3)*0.619 (16)
H990.55650.33770.11730.037*0.619 (16)
C440.4478 (11)0.3981 (7)0.0761 (8)0.058 (4)*0.619 (16)
H1000.47540.39980.02250.070*0.619 (16)
H1010.42400.43730.09180.070*0.619 (16)
H1020.39070.37020.07740.070*0.619 (16)
C450.4901 (10)0.3749 (6)0.2157 (6)0.043 (3)*0.619 (16)
H1030.54400.36210.25190.052*0.619 (16)
H1040.43340.34690.21780.052*0.619 (16)
H1050.46610.41420.23130.052*0.619 (16)
O120.7983 (4)0.3517 (2)0.1655 (3)0.0379 (11)
C460.7756 (6)0.3129 (3)0.2304 (5)0.0432 (18)
H1060.71590.32890.26000.052*
C470.8665 (7)0.3110 (4)0.2846 (5)0.052 (2)
H1070.88040.35070.30490.063*
H1080.92580.29670.25540.063*
H1090.85260.28430.32880.063*
C480.7485 (8)0.2537 (4)0.1972 (6)0.071 (3)
H1100.68920.25760.16230.085*
H1110.73240.22650.24040.085*
H1120.80610.23820.16710.085*
Nd20.59685 (2)0.176531 (11)0.53977 (2)0.02245 (7)
Al40.74701 (14)0.06410 (8)0.50547 (11)0.0256 (4)
Al50.36960 (12)0.18785 (8)0.46029 (13)0.0257 (4)
Al60.69738 (15)0.29054 (8)0.63035 (11)0.0282 (4)
O130.6312 (4)0.07487 (19)0.5577 (3)0.0283 (11)
C490.5706 (12)0.0254 (7)0.5731 (11)0.024 (4)*0.39 (2)
H1130.52530.04910.60830.028*0.39 (2)
C500.4868 (12)0.0116 (10)0.5215 (11)0.041 (5)*0.39 (2)
H1140.48060.04230.48100.049*0.39 (2)
H1150.42380.00980.55220.049*0.39 (2)
H1160.49880.02660.49620.049*0.39 (2)
C510.602 (2)0.0109 (11)0.6383 (14)0.077 (9)*0.39 (2)
H1170.66240.00650.66330.092*0.39 (2)
H1180.61860.05060.61910.092*0.39 (2)
H1190.54700.01340.67690.092*0.39 (2)
C520.5755 (11)0.0288 (7)0.5952 (9)0.046 (5)*0.61 (2)
H1200.61210.00940.58680.055*0.61 (2)
C530.4723 (11)0.0247 (8)0.5579 (10)0.058 (5)*0.61 (2)
H1210.47950.01750.50110.069*0.61 (2)
H1220.43540.06170.56630.069*0.61 (2)
H1230.43440.00790.58190.069*0.61 (2)
C540.5641 (15)0.0389 (9)0.6816 (9)0.083 (6)*0.61 (2)
H1240.63150.04170.70620.099*0.61 (2)
H1250.52660.00590.70500.099*0.61 (2)
H1260.52660.07570.69040.099*0.61 (2)
O140.7428 (3)0.14050 (17)0.4768 (3)0.0231 (9)
C550.8137 (5)0.1750 (3)0.4317 (4)0.0320 (14)
H1270.77700.21080.41210.038*
C560.8987 (6)0.1952 (3)0.4814 (5)0.053 (2)
H1280.87210.21690.52690.064*
H1290.94310.22100.45050.064*
H1300.93760.16090.50000.064*
C570.8487 (6)0.1403 (3)0.3604 (5)0.046 (2)
H1310.78940.12800.32930.056*
H1320.88660.10540.37790.056*
H1330.89280.16520.32780.056*
O150.4962 (3)0.1816 (2)0.4248 (2)0.0229 (8)
C580.5285 (5)0.1708 (4)0.3453 (4)0.0379 (17)
H1340.59910.18660.33990.045*
C590.4625 (7)0.2031 (4)0.2879 (5)0.0459 (19)
H1350.46210.24520.30110.055*
H1360.39300.18760.29050.055*
H1370.48900.19780.23440.055*
C600.5326 (7)0.1049 (4)0.3294 (4)0.0458 (19)
H1380.57610.08580.36910.055*
H1390.56060.09790.27670.055*
H1400.46390.08830.33230.055*
O160.4206 (3)0.18575 (19)0.5592 (2)0.0268 (10)
C610.3674 (6)0.2007 (3)0.6307 (4)0.0342 (16)
H1410.40430.18200.67600.041*
C620.3690 (6)0.2667 (3)0.6427 (4)0.0420 (18)
H1420.43970.28040.64500.050*
H1430.33470.27650.69230.050*
H1440.33380.28600.59860.050*
C630.2614 (5)0.1768 (4)0.6293 (4)0.0503 (18)
H1450.26370.13380.62310.060*
H1460.22390.19410.58490.060*
H1470.22720.18670.67890.060*
O170.6531 (3)0.27548 (19)0.5320 (3)0.0291 (10)
C640.6390 (5)0.3162 (3)0.4677 (5)0.0352 (15)
H1480.64090.29340.41720.042*
C650.5369 (7)0.3452 (3)0.4738 (5)0.052 (2)
H1490.48370.31490.47450.062*
H1500.52640.37120.42830.062*
H1510.53380.36840.52260.062*
C660.7247 (6)0.3600 (3)0.4667 (5)0.0501 (19)
H1520.78950.33900.46170.060*
H1530.72450.38270.51590.060*
H1540.71590.38680.42180.060*
O180.6580 (3)0.21757 (19)0.6580 (2)0.0288 (10)
C670.6794 (7)0.1892 (3)0.7333 (4)0.048 (2)
H1550.62440.16010.74530.058*
C680.7803 (8)0.1568 (4)0.7250 (5)0.062 (3)
H1560.77460.12700.68320.074*
H1570.79740.13740.77510.074*
H1580.83380.18510.71140.074*
C690.6867 (10)0.2322 (4)0.7974 (5)0.075 (3)
H1590.62070.25170.80440.090*
H1600.73830.26190.78440.090*
H1610.70590.21200.84640.090*
O190.7298 (4)0.0201 (2)0.4257 (3)0.0341 (10)
C700.7879 (19)0.0289 (8)0.3942 (11)0.038 (5)*0.419 (19)
H1620.86070.02820.41150.045*0.419 (19)
C710.732 (2)0.0839 (10)0.4225 (15)0.085 (9)*0.419 (19)
H1630.74030.08780.47980.101*0.419 (19)
H1640.76040.11880.39640.101*0.419 (19)
H1650.65970.08050.40950.101*0.419 (19)
C720.776 (2)0.0257 (11)0.3052 (11)0.079 (8)*0.419 (19)
H1660.81470.00810.28510.095*0.419 (19)
H1670.70420.02120.29160.095*0.419 (19)
H1680.80250.06210.28150.095*0.419 (19)
C730.7582 (11)0.0337 (6)0.3966 (7)0.029 (3)*0.581 (19)
H1690.78880.05740.44040.034*0.581 (19)
C740.6660 (13)0.0647 (9)0.3667 (12)0.083 (6)*0.581 (19)
H1700.61640.06850.40950.100*0.581 (19)
H1710.68490.10410.34780.100*0.581 (19)
H1720.63590.04200.32330.100*0.581 (19)
C750.8353 (12)0.0273 (7)0.3322 (10)0.066 (5)*0.581 (19)
H1730.89490.00620.35260.079*0.581 (19)
H1740.80550.00510.28820.079*0.581 (19)
H1750.85580.06650.31370.079*0.581 (19)
O200.8379 (4)0.0460 (2)0.5722 (3)0.0407 (12)
C760.9435 (6)0.0303 (3)0.5686 (5)0.0437 (19)
H1760.96950.04020.51480.052*
C770.9574 (8)0.0341 (4)0.5822 (6)0.063 (3)
H1770.91900.05630.54240.075*
H1780.93270.04440.63500.075*
H1791.02980.04400.57830.075*
C781.0016 (6)0.0673 (4)0.6292 (5)0.051 (2)
H1800.99110.10930.61800.061*
H1811.07430.05810.62620.061*
H1820.97660.05830.68230.061*
O210.3144 (4)0.2551 (2)0.4473 (3)0.0369 (12)
C790.2439 (12)0.2860 (9)0.3980 (13)0.026 (5)*0.43 (5)
H1830.23310.26330.34800.031*0.43 (5)
C800.1442 (13)0.2902 (11)0.4423 (17)0.047 (6)*0.43 (5)
H1840.11930.25050.45420.057*0.43 (5)
H1850.09400.31110.40980.057*0.43 (5)
H1860.15490.31190.49170.057*0.43 (5)
C810.2812 (13)0.3476 (10)0.3785 (15)0.035 (5)*0.43 (5)
H1870.34570.34500.34990.042*0.43 (5)
H1880.29140.36990.42750.042*0.43 (5)
H1890.23050.36780.34560.042*0.43 (5)
C820.2419 (11)0.2730 (9)0.3838 (12)0.043 (5)*0.57 (5)
H1900.24460.24430.33900.051*0.57 (5)
C830.1378 (10)0.2756 (8)0.4164 (13)0.043 (5)*0.57 (5)
H1910.11580.23590.43140.052*0.57 (5)
H1920.09120.29150.37640.052*0.57 (5)
H1930.13730.30130.46300.052*0.57 (5)
C840.2755 (12)0.3332 (8)0.3568 (13)0.044 (4)*0.57 (5)
H1940.34360.33040.33370.053*0.57 (5)
H1950.27720.36020.40200.053*0.57 (5)
H1960.22770.34810.31700.053*0.57 (5)
O220.3051 (4)0.1268 (2)0.4314 (3)0.0397 (12)
C850.2046 (5)0.1032 (3)0.4333 (5)0.0387 (17)
H1970.16240.12890.46830.046*
C860.2090 (6)0.0430 (3)0.4691 (6)0.054 (2)
H1980.23690.04570.52270.064*
H1990.25260.01760.43700.064*
H2000.14030.02630.47120.064*
C870.1587 (7)0.1049 (5)0.3512 (5)0.063 (2)
H2010.15740.14570.33210.076*
H2020.08920.08930.35280.076*
H2030.19990.08070.31550.076*
O230.8266 (4)0.2947 (2)0.6387 (3)0.0464 (13)
C880.907 (2)0.3331 (13)0.6557 (16)0.037 (9)*0.36 (2)
H2040.88290.37500.65670.044*0.36 (2)
C890.987 (3)0.3242 (19)0.5937 (16)0.114 (16)*0.36 (2)
H2050.96180.33790.54240.137*0.36 (2)
H2061.00460.28220.59020.137*0.36 (2)
H2071.04840.34670.60810.137*0.36 (2)
C900.956 (2)0.3157 (13)0.7353 (14)0.067 (8)*0.36 (2)
H2080.90610.31990.77770.080*0.36 (2)
H2091.01440.34150.74590.080*0.36 (2)
H2100.97920.27460.73280.080*0.36 (2)
C910.8999 (15)0.3346 (10)0.6685 (13)0.064 (8)*0.64 (2)
H2110.87390.35660.71540.077*0.64 (2)
C920.9396 (12)0.3761 (6)0.6055 (9)0.066 (5)*0.64 (2)
H2120.88470.40240.58820.080*0.64 (2)
H2130.96400.35310.56040.080*0.64 (2)
H2140.99560.39960.62720.080*0.64 (2)
C930.9885 (19)0.2935 (10)0.6909 (15)0.119 (9)*0.64 (2)
H2150.96550.26490.73040.143*0.64 (2)
H2161.04450.31700.71280.143*0.64 (2)
H2171.01190.27250.64380.143*0.64 (2)
O240.6262 (4)0.3449 (2)0.6713 (3)0.0410 (11)
C940.6402 (7)0.3863 (3)0.7322 (5)0.0483 (19)
H2180.69850.37310.76590.058*
C950.5468 (8)0.3891 (5)0.7827 (6)0.067 (3)
H2190.53350.35000.80530.080*
H2200.48850.40130.75040.080*
H2210.55730.41760.82540.080*
C960.6676 (9)0.4450 (3)0.6958 (6)0.063 (3)
H2220.72970.44070.66450.076*
H2230.67900.47420.73770.076*
H2240.61180.45830.66160.076*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.01795 (12)0.01907 (15)0.02585 (16)0.00080 (12)0.00198 (14)0.00269 (17)
Al10.0242 (9)0.0184 (9)0.0343 (11)0.0014 (7)0.0059 (7)0.0026 (7)
Al20.0191 (9)0.0314 (10)0.0474 (12)0.0005 (8)0.0071 (9)0.0070 (9)
Al30.0277 (9)0.0196 (9)0.0266 (9)0.0054 (7)0.0011 (7)0.0043 (7)
O10.027 (2)0.017 (2)0.033 (3)0.0063 (16)0.0020 (19)0.0089 (18)
O20.0156 (16)0.0216 (19)0.029 (2)0.0041 (14)0.008 (2)0.0014 (19)
C70.027 (3)0.023 (3)0.037 (4)0.002 (2)0.006 (3)0.004 (3)
C80.021 (3)0.039 (4)0.047 (4)0.007 (2)0.010 (3)0.008 (3)
C90.039 (4)0.039 (4)0.034 (4)0.003 (3)0.008 (3)0.001 (3)
O30.026 (2)0.038 (3)0.027 (3)0.0029 (17)0.0196 (17)0.0019 (18)
C100.025 (3)0.035 (3)0.041 (4)0.008 (3)0.015 (3)0.001 (4)
C110.050 (5)0.068 (5)0.025 (4)0.002 (4)0.004 (3)0.003 (3)
C120.058 (5)0.047 (5)0.037 (4)0.003 (4)0.014 (4)0.014 (3)
O40.015 (2)0.032 (2)0.035 (3)0.0036 (16)0.0032 (18)0.0060 (18)
C130.033 (4)0.055 (5)0.028 (4)0.004 (3)0.006 (3)0.003 (3)
C140.055 (5)0.052 (5)0.048 (5)0.021 (4)0.013 (4)0.008 (4)
C150.030 (4)0.111 (9)0.056 (5)0.010 (4)0.015 (4)0.010 (5)
O50.037 (2)0.023 (2)0.022 (2)0.0045 (17)0.004 (2)0.0014 (17)
C160.067 (5)0.026 (3)0.022 (3)0.012 (3)0.006 (4)0.008 (3)
C170.082 (6)0.032 (4)0.069 (6)0.005 (4)0.013 (6)0.023 (4)
C180.071 (5)0.048 (4)0.035 (4)0.032 (4)0.001 (4)0.010 (4)
O60.023 (2)0.026 (2)0.018 (2)0.0055 (16)0.0076 (16)0.0017 (16)
C190.036 (3)0.036 (4)0.028 (3)0.005 (3)0.005 (3)0.014 (3)
C200.044 (4)0.040 (4)0.038 (4)0.008 (3)0.019 (3)0.005 (3)
C210.055 (4)0.038 (4)0.030 (4)0.007 (3)0.009 (3)0.002 (3)
O70.040 (2)0.035 (3)0.049 (3)0.001 (3)0.007 (2)0.017 (2)
C220.035 (4)0.043 (4)0.049 (5)0.005 (3)0.008 (3)0.018 (3)
C230.044 (4)0.043 (4)0.067 (5)0.005 (3)0.023 (4)0.027 (4)
C240.059 (5)0.060 (5)0.069 (6)0.017 (4)0.026 (5)0.034 (4)
O80.037 (2)0.019 (2)0.052 (3)0.0035 (15)0.014 (2)0.005 (2)
C250.037 (3)0.018 (3)0.058 (5)0.009 (2)0.016 (3)0.001 (3)
C260.042 (4)0.047 (5)0.098 (8)0.015 (3)0.010 (5)0.028 (5)
C270.110 (9)0.051 (5)0.050 (5)0.026 (5)0.021 (6)0.004 (4)
O90.044 (3)0.040 (3)0.058 (4)0.016 (2)0.012 (3)0.011 (2)
O100.028 (3)0.035 (3)0.112 (6)0.004 (2)0.020 (3)0.007 (3)
O110.030 (3)0.030 (2)0.053 (3)0.005 (2)0.001 (2)0.0092 (19)
O120.044 (3)0.033 (3)0.036 (3)0.005 (2)0.006 (2)0.016 (2)
C460.050 (4)0.035 (4)0.045 (4)0.010 (3)0.015 (4)0.025 (3)
C470.064 (6)0.050 (5)0.043 (4)0.017 (4)0.008 (4)0.020 (4)
C480.073 (6)0.044 (5)0.095 (8)0.014 (5)0.002 (6)0.033 (5)
Nd20.02260 (13)0.02053 (16)0.02421 (16)0.00079 (12)0.00072 (15)0.00071 (17)
Al40.0263 (9)0.0211 (9)0.0295 (10)0.0017 (7)0.0002 (7)0.0007 (7)
Al50.0199 (7)0.0303 (10)0.0270 (9)0.0000 (7)0.0024 (9)0.0014 (8)
Al60.0355 (10)0.0238 (10)0.0255 (10)0.0031 (8)0.0002 (8)0.0032 (7)
O130.032 (2)0.022 (2)0.031 (3)0.0051 (19)0.008 (2)0.0046 (19)
O140.0204 (19)0.022 (2)0.027 (2)0.0007 (15)0.0092 (17)0.0003 (17)
C550.033 (3)0.026 (3)0.037 (3)0.006 (3)0.015 (2)0.011 (3)
C560.034 (4)0.056 (5)0.070 (6)0.019 (3)0.000 (4)0.010 (4)
C570.056 (5)0.035 (4)0.049 (5)0.012 (3)0.022 (4)0.017 (3)
O150.0199 (17)0.034 (2)0.0152 (19)0.0038 (19)0.0001 (14)0.001 (2)
C580.037 (4)0.064 (5)0.013 (3)0.012 (4)0.005 (2)0.007 (3)
C590.051 (5)0.055 (5)0.032 (4)0.010 (4)0.006 (4)0.005 (3)
C600.056 (5)0.054 (5)0.027 (4)0.007 (4)0.001 (3)0.014 (3)
O160.0229 (19)0.032 (3)0.025 (2)0.0038 (18)0.0072 (15)0.0033 (17)
C610.049 (4)0.030 (3)0.024 (3)0.006 (3)0.005 (3)0.005 (2)
C620.054 (5)0.034 (4)0.038 (4)0.012 (3)0.017 (4)0.007 (3)
C630.042 (4)0.063 (5)0.046 (4)0.016 (5)0.019 (3)0.008 (4)
O170.039 (2)0.025 (2)0.023 (2)0.0018 (17)0.001 (2)0.0028 (19)
C640.052 (4)0.027 (3)0.027 (3)0.005 (3)0.001 (4)0.010 (3)
C650.069 (5)0.033 (4)0.053 (6)0.010 (4)0.010 (4)0.014 (4)
C660.064 (5)0.043 (4)0.044 (4)0.002 (3)0.024 (5)0.015 (4)
O180.037 (2)0.031 (2)0.019 (2)0.0000 (18)0.0013 (18)0.0037 (17)
C670.067 (5)0.049 (5)0.027 (4)0.002 (4)0.005 (3)0.017 (3)
C680.072 (6)0.072 (7)0.041 (5)0.011 (5)0.023 (4)0.006 (4)
C690.131 (10)0.063 (6)0.032 (5)0.004 (6)0.003 (5)0.007 (4)
O190.041 (2)0.025 (3)0.036 (2)0.006 (2)0.0000 (19)0.002 (2)
O200.039 (3)0.041 (3)0.042 (3)0.010 (2)0.008 (2)0.002 (2)
C760.035 (4)0.055 (5)0.041 (4)0.009 (3)0.002 (3)0.004 (3)
C770.058 (6)0.059 (6)0.071 (7)0.009 (5)0.008 (5)0.001 (5)
C780.035 (4)0.066 (5)0.052 (5)0.006 (4)0.019 (4)0.002 (4)
O210.030 (2)0.041 (3)0.040 (3)0.009 (2)0.006 (2)0.001 (2)
O220.028 (3)0.042 (3)0.049 (3)0.009 (2)0.004 (2)0.008 (2)
C850.020 (3)0.046 (4)0.050 (5)0.006 (3)0.003 (3)0.015 (3)
C860.042 (4)0.053 (4)0.066 (6)0.022 (3)0.009 (5)0.001 (4)
C870.040 (4)0.096 (7)0.053 (6)0.014 (5)0.009 (4)0.012 (5)
O230.036 (3)0.051 (3)0.052 (3)0.011 (2)0.004 (3)0.009 (3)
O240.056 (3)0.035 (2)0.031 (2)0.004 (2)0.005 (2)0.0120 (19)
C940.064 (5)0.033 (4)0.048 (5)0.002 (3)0.008 (4)0.011 (3)
C950.073 (7)0.062 (6)0.064 (6)0.009 (5)0.030 (5)0.020 (5)
C960.089 (7)0.036 (5)0.065 (6)0.009 (4)0.023 (5)0.009 (4)
Geometric parameters (Å, º) top
Nd1—O32.339 (4)Nd2—O142.346 (4)
Nd1—O12.351 (4)Nd2—O182.347 (4)
Nd1—O62.353 (4)Nd2—O162.351 (4)
Nd1—O42.361 (4)Nd2—O152.352 (4)
Nd1—O22.361 (4)Nd2—O172.364 (4)
Nd1—O52.362 (4)Nd2—O132.366 (4)
Al1—O71.678 (5)Al4—O201.692 (5)
Al1—O81.704 (5)Al4—O191.693 (5)
Al1—O11.791 (5)Al4—O131.780 (5)
Al1—O21.795 (4)Al4—O141.799 (4)
Al2—O91.689 (5)Al5—O221.694 (5)
Al2—O101.692 (5)Al5—O211.701 (5)
Al2—O41.756 (5)Al5—O151.778 (4)
Al2—O31.803 (5)Al5—O161.802 (4)
Al3—O121.699 (5)Al6—O241.697 (5)
Al3—O111.703 (5)Al6—O231.707 (6)
Al3—O51.787 (5)Al6—O181.795 (5)
Al3—O61.795 (4)Al6—O171.795 (5)
O1—C41.463 (9)O13—C491.402 (16)
O1—C11.59 (4)O13—C521.426 (16)
C1—C21.473 (19)C49—C511.435 (16)
C1—C31.480 (19)C49—C501.438 (15)
C4—C51.485 (9)C52—C541.490 (15)
C4—C61.504 (10)C52—C531.497 (14)
O2—C71.444 (7)O14—C551.438 (7)
C7—C81.487 (9)C55—C561.469 (10)
C7—C91.525 (9)C55—C571.514 (10)
O3—C101.453 (8)O15—C581.435 (7)
C10—C121.500 (11)C58—C591.493 (11)
C10—C111.517 (10)C58—C601.518 (12)
O4—C131.454 (8)O16—C611.441 (7)
C13—C141.510 (11)C61—C631.494 (10)
C13—C151.535 (10)C61—C621.509 (9)
O5—C161.451 (8)O17—C641.439 (8)
C16—C171.490 (12)C64—C651.499 (10)
C16—C181.514 (9)C64—C661.500 (9)
O6—C191.431 (7)O18—C671.454 (8)
C19—C201.524 (10)C67—C691.463 (12)
C19—C211.524 (10)C67—C681.523 (13)
O7—C221.427 (8)O19—C731.368 (13)
C22—C241.474 (11)O19—C701.45 (2)
C22—C231.489 (10)C70—C721.516 (17)
O8—C251.410 (7)C70—C711.524 (17)
C25—C271.505 (10)C73—C741.489 (15)
C25—C261.506 (10)C73—C751.498 (14)
O9—C311.383 (13)O20—C761.434 (8)
O9—C281.47 (3)C76—C771.489 (12)
C28—C291.495 (18)C76—C781.527 (11)
C28—C301.502 (18)O21—C791.428 (19)
C31—C321.475 (14)O21—C821.491 (18)
C31—C331.508 (13)C79—C801.516 (15)
O10—C341.410 (15)C79—C811.517 (16)
O10—C371.446 (13)C82—C831.479 (14)
C34—C361.478 (16)C82—C841.505 (15)
C34—C351.529 (15)O22—C851.425 (7)
C37—C381.478 (13)C85—C861.493 (11)
C37—C391.509 (14)C85—C871.514 (11)
O11—C401.42 (2)O23—C881.40 (3)
O11—C431.426 (14)O23—C911.41 (3)
C40—C421.495 (17)C88—C891.510 (19)
C40—C411.496 (17)C88—C901.545 (18)
C43—C451.495 (13)C91—C921.516 (16)
C43—C441.531 (14)C91—C931.536 (17)
O12—C461.441 (7)O24—C941.407 (8)
C46—C481.497 (12)C94—C951.501 (12)
C46—C471.506 (12)C94—C961.510 (11)
O3—Nd1—O1105.13 (16)O14—Nd2—O18104.35 (15)
O3—Nd1—O6150.85 (15)O14—Nd2—O16154.56 (14)
O1—Nd1—O698.62 (15)O18—Nd2—O16100.37 (15)
O3—Nd1—O464.12 (17)O14—Nd2—O1595.68 (14)
O1—Nd1—O4103.44 (15)O18—Nd2—O15151.22 (16)
O6—Nd1—O494.30 (16)O16—Nd2—O1563.90 (13)
O3—Nd1—O299.83 (16)O14—Nd2—O1792.74 (15)
O1—Nd1—O264.49 (14)O18—Nd2—O1764.27 (16)
O6—Nd1—O2105.57 (15)O16—Nd2—O17103.43 (15)
O4—Nd1—O2157.85 (15)O15—Nd2—O1794.73 (17)
O3—Nd1—O5101.36 (15)O14—Nd2—O1364.12 (14)
O1—Nd1—O5147.22 (15)O18—Nd2—O13102.21 (16)
O6—Nd1—O563.96 (14)O16—Nd2—O13104.86 (16)
O4—Nd1—O5105.32 (15)O15—Nd2—O13105.09 (17)
O2—Nd1—O592.36 (14)O17—Nd2—O13150.49 (15)
O7—Al1—O8118.8 (2)O20—Al4—O19118.9 (3)
O7—Al1—O1106.0 (2)O20—Al4—O13107.7 (3)
O8—Al1—O1114.9 (3)O19—Al4—O13111.4 (2)
O7—Al1—O2116.4 (3)O20—Al4—O14115.7 (2)
O8—Al1—O2108.0 (2)O19—Al4—O14110.3 (2)
O1—Al1—O289.05 (19)O13—Al4—O1488.7 (2)
O9—Al2—O10116.8 (3)O22—Al5—O21118.7 (3)
O9—Al2—O4111.8 (3)O22—Al5—O15107.8 (2)
O10—Al2—O4114.2 (3)O21—Al5—O15115.3 (3)
O9—Al2—O3115.3 (3)O22—Al5—O16115.5 (2)
O10—Al2—O3106.5 (3)O21—Al5—O16107.5 (2)
O4—Al2—O389.0 (2)O15—Al5—O1688.06 (18)
O12—Al3—O11118.6 (2)O24—Al6—O23118.5 (3)
O12—Al3—O5107.2 (2)O24—Al6—O18113.6 (2)
O11—Al3—O5116.5 (2)O23—Al6—O18108.5 (3)
O12—Al3—O6115.3 (2)O24—Al6—O17109.9 (2)
O11—Al3—O6107.2 (2)O23—Al6—O17114.0 (3)
O5—Al3—O688.39 (19)O18—Al6—O1788.5 (2)
C4—O1—C128.8 (12)C49—O13—C5215.7 (9)
C4—O1—Al1117.9 (4)C49—O13—Al4118.1 (8)
C1—O1—Al1146.7 (13)C52—O13—Al4124.2 (7)
C4—O1—Nd1137.0 (4)C49—O13—Nd2134.0 (7)
C1—O1—Nd1109.3 (13)C52—O13—Nd2132.2 (7)
Al1—O1—Nd1103.46 (19)Al4—O13—Nd2103.5 (2)
C2—C1—C3115.7 (19)O13—C49—C51116.0 (15)
C2—C1—O1112 (3)O13—C49—C50119.7 (14)
C3—C1—O1101 (3)C51—C49—C50124.2 (16)
O1—C4—C5108.2 (7)O13—C52—C54112.3 (13)
O1—C4—C6109.1 (7)O13—C52—C53108.9 (12)
C5—C4—C6113.6 (7)C54—C52—C53109.2 (12)
C7—O2—Al1126.8 (3)C55—O14—Al4130.4 (4)
C7—O2—Nd1128.8 (3)C55—O14—Nd2125.8 (4)
Al1—O2—Nd1102.94 (19)Al4—O14—Nd2103.65 (18)
O2—C7—C8110.5 (5)O14—C55—C56111.0 (5)
O2—C7—C9109.9 (5)O14—C55—C57109.9 (6)
C8—C7—C9112.6 (5)C56—C55—C57112.7 (6)
C10—O3—Al2120.0 (3)C58—O15—Al5127.7 (4)
C10—O3—Nd1135.0 (4)C58—O15—Nd2127.0 (4)
Al2—O3—Nd1103.0 (2)Al5—O15—Nd2104.40 (18)
O3—C10—C12110.4 (6)O15—C58—C59110.7 (6)
O3—C10—C11109.4 (5)O15—C58—C60110.2 (6)
C12—C10—C11113.3 (7)C59—C58—C60112.9 (6)
C13—O4—Al2129.1 (4)C61—O16—Al5126.5 (4)
C13—O4—Nd1126.4 (4)C61—O16—Nd2128.4 (4)
Al2—O4—Nd1103.6 (2)Al5—O16—Nd2103.63 (17)
O4—C13—C14110.8 (6)O16—C61—C63110.9 (5)
O4—C13—C15110.4 (7)O16—C61—C62109.8 (5)
C14—C13—C15112.1 (7)C63—C61—C62112.0 (7)
C16—O5—Al3126.6 (4)C64—O17—Al6128.3 (4)
C16—O5—Nd1128.6 (4)C64—O17—Nd2127.7 (4)
Al3—O5—Nd1103.8 (2)Al6—O17—Nd2103.2 (2)
O5—C16—C17109.0 (6)O17—C64—C65110.0 (6)
O5—C16—C18110.3 (6)O17—C64—C66109.8 (6)
C17—C16—C18113.9 (6)C65—C64—C66112.6 (6)
C19—O6—Al3126.1 (4)C67—O18—Al6125.5 (4)
C19—O6—Nd1127.9 (4)C67—O18—Nd2129.6 (4)
Al3—O6—Nd1103.86 (19)Al6—O18—Nd2103.9 (2)
O6—C19—C20109.9 (5)O18—C67—C69111.6 (7)
O6—C19—C21110.6 (6)O18—C67—C68107.4 (6)
C20—C19—C21111.3 (6)C69—C67—C68109.6 (8)
C22—O7—Al1144.4 (5)C73—O19—C7016.2 (9)
O7—C22—C24112.7 (7)C73—O19—Al4140.9 (6)
O7—C22—C23107.6 (6)C70—O19—Al4132.4 (9)
C24—C22—C23111.1 (7)O19—C70—C72106.1 (17)
C25—O8—Al1131.5 (4)O19—C70—C71104.8 (18)
O8—C25—C27109.0 (6)C72—C70—C71107.7 (14)
O8—C25—C26109.8 (6)O19—C73—C74108.6 (12)
C27—C25—C26111.0 (7)O19—C73—C75111.3 (11)
C31—O9—C2832.7 (10)C74—C73—C75110.5 (11)
C31—O9—Al2151.6 (7)C76—O20—Al4135.5 (5)
C28—O9—Al2119.8 (11)O20—C76—C77110.8 (7)
O9—C28—C29104 (2)O20—C76—C78108.5 (6)
O9—C28—C30100 (2)C77—C76—C78111.9 (7)
C29—C28—C30111.5 (16)C79—O21—C8214.8 (9)
O9—C31—C32109.5 (11)C79—O21—Al5142.2 (11)
O9—C31—C33111.6 (10)C82—O21—Al5127.5 (10)
C32—C31—C33113.3 (10)O21—C79—C80107.6 (14)
C34—O10—C3720.5 (7)O21—C79—C81111.6 (14)
C34—O10—Al2141.2 (7)C80—C79—C81109.2 (13)
C37—O10—Al2133.9 (6)C83—C82—O21109.4 (12)
O10—C34—C36122.0 (15)C83—C82—C84110.5 (12)
O10—C34—C35103.6 (12)O21—C82—C84106.2 (12)
C36—C34—C35109.6 (12)C85—O22—Al5139.7 (5)
O10—C37—C38114.9 (11)O22—C85—C86108.5 (6)
O10—C37—C39101.0 (10)O22—C85—C87109.6 (6)
C38—C37—C39110.7 (10)C86—C85—C87114.2 (7)
C40—O11—C4317.3 (8)C88—O23—C919.6 (16)
C40—O11—Al3149.5 (9)C88—O23—Al6143.3 (12)
C43—O11—Al3133.0 (7)C91—O23—Al6137.9 (9)
O11—C40—C42110.5 (17)O23—C88—C89108 (3)
O11—C40—C41110.7 (17)O23—C88—C90110 (2)
C42—C40—C41111.8 (15)C89—C88—C90106.2 (16)
O11—C43—C45106.3 (10)O23—C91—C92112.4 (16)
O11—C43—C44110.1 (11)O23—C91—C93102.5 (18)
C45—C43—C44110.2 (10)C92—C91—C93106.7 (14)
C46—O12—Al3134.5 (5)C94—O24—Al6135.5 (5)
O12—C46—C48108.1 (7)O24—C94—C95109.8 (7)
O12—C46—C47108.4 (6)O24—C94—C96108.6 (7)
C48—C46—C47113.0 (7)C95—C94—C96113.2 (7)

Experimental details

Crystal data
Chemical formula[Nd{Al(C3H7O)4}3]
Mr934.21
Crystal system, space groupMonoclinic, P21
Temperature (K)110
a, b, c (Å)13.1476 (15), 22.6558 (16), 16.9355 (19)
β (°) 90.221 (14)
V3)5044.5 (9)
Z4
Radiation typeMo Kα
µ (mm1)1.13
Crystal size (mm)0.40 × 0.20 × 0.15
Data collection
DiffractometerStoe IPDS
diffractometer
Absorption correctionNumerical
[X-SHAPE (Stoe & Cie, 1996) and X-RED (Stoe & Cie, 1996)]
Tmin, Tmax0.661, 0.849
No. of measured, independent and
observed [I > 2σ(I)] reflections
26970, 16370, 15077
Rint0.035
(sin θ/λ)max1)0.619
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.031, 0.069, 1.03
No. of reflections16370
No. of parameters922
No. of restraints49
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.68, 0.92
Absolute structureFlack (1983)
Absolute structure parameter0.022 (9)

Computer programs: IPDS Software (Stoe & Cie, 1996), IPDS Software, SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), DIAMOND (Brandenburg, 1999).

Selected bond lengths (Å) top
Nd1—O32.339 (4)Nd2—O142.346 (4)
Nd1—O12.351 (4)Nd2—O182.347 (4)
Nd1—O62.353 (4)Nd2—O162.351 (4)
Nd1—O42.361 (4)Nd2—O152.352 (4)
Nd1—O22.361 (4)Nd2—O172.364 (4)
Nd1—O52.362 (4)Nd2—O132.366 (4)
Al1—O71.678 (5)Al4—O201.692 (5)
Al1—O81.704 (5)Al4—O191.693 (5)
Al1—O11.791 (5)Al4—O131.780 (5)
Al1—O21.795 (4)Al4—O141.799 (4)
Al2—O91.689 (5)Al5—O221.694 (5)
Al2—O101.692 (5)Al5—O211.701 (5)
Al2—O41.756 (5)Al5—O151.778 (4)
Al2—O31.803 (5)Al5—O161.802 (4)
Al3—O121.699 (5)Al6—O241.697 (5)
Al3—O111.703 (5)Al6—O231.707 (6)
Al3—O51.787 (5)Al6—O181.795 (5)
Al3—O61.795 (4)Al6—O171.795 (5)
 

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