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Acta Cryst. (2008). E64, m1492-m1493    [ doi:10.1107/S1600536808026354 ]

catena-Poly[[[diacrylato-[kappa]4O,O'-neodymium(III)]-di-[mu]-acrylato-[kappa]3O,O':O';[kappa]3O:O,O'-[triaquaneodymium(III)]-di-[mu]-acrylato-[kappa]3O,O':O';[kappa]3O:O,O'] trihydrate]

L. Hao, C. Mu and B. Kong

Abstract top

The title compound, {[Nd2(CH2CHCOO)6(H2O)3]·3H2O}n, was synthesized by hydrothermal methods. The structure contains one-dimensional coordination polymers in which two distinct NdIII atoms show different coordination modes. One is coordinated by four bidentate acrylate ligands, two of which bridge NdIII atoms, and by two O atoms from a further two bridging acrylate ligands. The other NdIII atom is coordinated by two bidentate acrylate ligands, two O atoms from bridging acrylate ligands, and three water molecules. Extensive hydrogen bonding between the coordinated and uncoordinated water molecules and the O atoms of the acrylate ligands link the coordination polymers into a three-dimensional network.

Comment top

The design of coordination compounds has received long-lasting research interest not only because of their appealing structural and topological novelty but also due to their unusual optical, electronic, magnetic and catalytic properties, and their further potential medical value derived from their antiviral and the inhibition of angiogenesis (Church & Halvorson, 1959; Chung et al., 1971) and in biological systems (Okabe & Oya, 2000; Serre et al., 2005; Pocker & Fong, 1980; Scapin et al., 1997). To date, much of the work has been focused on coordination polymers with relatively large organic acid ligands. In this paper, we report the structure of the title NdIII compound, containing acrylic acid.

Related literature top

For related literature, see: Church & Halvorson (1959); Chung et al. (1971); Okabe & Oya (2000); Okabe et al. (2002); Serre et al. (2005); Pocker & Fong (1980); Scapin et al. (1997).

Experimental top

A mixture of neodymium(III) nitrate hexahydrate (0.1 mmol), acrylic acid (0.2 mmol) and H2O (16 ml) in a 25 ml Teflon-lined stainless steel autoclave was kept at 473 K for three days. Violet crystals were obtained after cooling to room temperature with a yield of 6%. Elemental analysis calculated: C 26.79, H 2.98%; found: C 26.71, H 2.92%.

Refinement top

H atoms bound to C atoms were placed in calculated positions with a C—H bond distance of 0.93%A and refined as riding with Uiso(H) = 1.2Ueq(C). The H atoms of the water molecules were placed so as to form a reasonable hydrogen-bond network, with O—H = 0.85 Å, and refined as riding with Uiso(H) = 1.5Ueq(O). The anisotropic displacement parameters of the two terminal C atoms of each acrylate ligand were restrained to approximate isotropic behaviour.

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT-Plus (Bruker, 2001); data reduction: SAINT-Plus (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: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The asymmetric unit of the title compound with displacement ellipsoids drawn at 30% probability for non-H atoms.
[Figure 2] Fig. 2. One-dimensional coordination polymers running along the [010] direction.
[Figure 3] Fig. 3. View of the packing of the title compound.
catena-Poly[[[diacrylato-κ4O,O'-neodymium(III)]-di-µ- acrylato-κ3O,O':O';κ3O:O,O'-[triaquaneodymium(III)]-di-µ- acrylato-κ3O,O':O';κ3O:O,O'] trihydrate] top
Crystal data top
[Nd2(C3H3O2)6(H2O)3]·3H2OF(000) = 1608
Mr = 822.90Dx = 1.749 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5390 reflections
a = 10.2012 (10) Åθ = 1.7–25.1°
b = 15.242 (2) ŵ = 3.38 mm−1
c = 20.3073 (10) ÅT = 295 K
β = 100.801 (2)°Block, violet
V = 3101.7 (5) Å30.42 × 0.28 × 0.22 mm
Z = 4
Data collection top
Bruker APEXII CCD
diffractometer		5390 independent reflections
Radiation source: fine-focus sealed tube4416 reflections with I > 2σ(I)
graphiteRint = 0.034
φ and ω scansθmax = 25.1°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 2001)		h = −12→10
Tmin = 0.300, Tmax = 0.475k = −18→18
14403 measured reflectionsl = −21→24
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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.0473P)2 + 8.3226P]
where P = (Fo2 + 2Fc2)/3
5390 reflections(Δ/σ)max = 0.001
343 parametersΔρmax = 0.87 e Å−3
72 restraintsΔρmin = −0.87 e Å−3
Crystal data top
[Nd2(C3H3O2)6(H2O)3]·3H2OV = 3101.7 (5) Å3
Mr = 822.90Z = 4
Monoclinic, P21/cMo Kα radiation
a = 10.2012 (10) ŵ = 3.38 mm−1
b = 15.242 (2) ÅT = 295 K
c = 20.3073 (10) Å0.42 × 0.28 × 0.22 mm
β = 100.801 (2)°
Data collection top
Bruker APEXII CCD
diffractometer		5390 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2001)		4416 reflections with I > 2σ(I)
Tmin = 0.300, Tmax = 0.475Rint = 0.034
14403 measured reflectionsθmax = 25.1°
Refinement top
R[F2 > 2σ(F2)] = 0.041H-atom parameters constrained
wR(F2) = 0.109Δρmax = 0.87 e Å−3
S = 1.10Δρmin = −0.87 e Å−3
5390 reflectionsAbsolute structure: ?
343 parametersFlack parameter: ?
72 restraintsRogers parameter: ?
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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
Nd10.56385 (3)0.45807 (2)0.191128 (18)0.03537 (12)
Nd20.35529 (3)0.70432 (2)0.209240 (18)0.03519 (12)
C10.4158 (6)0.2907 (4)0.1465 (3)0.0340 (14)
C20.3402 (8)0.2089 (5)0.1262 (4)0.0483 (18)
H2A0.37510.15610.14480.058*
C30.2300 (10)0.2073 (7)0.0846 (5)0.080 (3)
H3A0.19310.25920.06540.096*
H3B0.18640.15420.07350.096*
C40.7001 (6)0.6303 (4)0.2170 (3)0.0395 (15)
C50.7686 (7)0.7146 (5)0.2180 (4)0.0500 (18)
H5A0.72060.76570.22170.060*
C60.8912 (9)0.7210 (6)0.2139 (5)0.076 (3)
H6A0.94100.67070.21020.092*
H6B0.93110.77600.21470.092*
C70.2188 (7)0.5346 (4)0.1710 (4)0.0417 (16)
C80.1496 (8)0.4493 (5)0.1711 (5)0.067 (2)
H8A0.19790.39800.16870.080*
C90.0265 (10)0.4431 (7)0.1744 (6)0.093 (3)
H9A−0.02370.49360.17680.111*
H9B−0.01330.38820.17430.111*
C100.2684 (7)0.6554 (5)0.3355 (4)0.0459 (17)
C110.2344 (11)0.6327 (6)0.4014 (5)0.080 (3)
H11A0.27770.58520.42470.097*
C120.1484 (14)0.6749 (9)0.4281 (7)0.115 (4)
H12A0.10360.72260.40590.138*
H12B0.13110.65760.46950.138*
C130.1885 (7)0.8637 (4)0.1723 (4)0.0456 (17)
C140.0995 (10)0.9380 (6)0.1499 (5)0.078 (3)
H14A0.11120.99010.17410.094*
C150.0045 (12)0.9334 (8)0.0971 (6)0.114 (4)
H15A−0.00870.88180.07230.137*
H15B−0.05000.98170.08430.137*
C160.4621 (8)0.7649 (5)0.0902 (4)0.0476 (17)
C170.5220 (12)0.7930 (7)0.0339 (5)0.091 (3)
H17A0.51540.7577−0.00390.110*
C180.5862 (17)0.8694 (12)0.0366 (9)0.168 (7)
H18A0.59290.90480.07440.201*
H18B0.62440.88730.00070.201*
O10.5484 (5)0.5364 (3)0.0820 (2)0.0486 (12)
H10.50110.58260.07610.073*
H20.60540.53720.05640.073*
O20.7108 (5)0.3755 (3)0.1297 (2)0.0473 (12)
H30.75010.33000.14800.071*
H40.72470.38020.08990.071*
O30.4934 (8)0.4659 (4)0.3008 (3)0.093 (3)
H50.51480.41740.32060.139*
H60.41080.47570.29910.139*
O40.7608 (5)0.5595 (3)0.2143 (3)0.0539 (14)
O50.5747 (4)0.6278 (3)0.2182 (2)0.0341 (9)
O60.3974 (5)0.3575 (3)0.1107 (2)0.0450 (11)
O70.4972 (4)0.2917 (3)0.2019 (2)0.0364 (10)
O80.4008 (5)0.6912 (3)0.0861 (2)0.0473 (12)
O90.4736 (5)0.8099 (3)0.1423 (2)0.0476 (12)
O100.2794 (4)0.8729 (3)0.2236 (2)0.0392 (10)
O110.1697 (5)0.7925 (3)0.1422 (3)0.0525 (13)
O120.2189 (5)0.7220 (3)0.3044 (3)0.0457 (12)
O130.3521 (5)0.6084 (3)0.3138 (3)0.0508 (12)
O140.1589 (4)0.6050 (3)0.1722 (3)0.0539 (14)
O150.3457 (4)0.5347 (3)0.1730 (3)0.0438 (12)
O160.7445 (5)0.5710 (4)0.0093 (3)0.0594 (14)
H70.70200.5927−0.02710.089*
H80.75960.51610.00950.089*
O170.7927 (5)0.3919 (4)0.0102 (3)0.0590 (14)
H90.72960.3650−0.01510.088*
H100.86510.3843−0.00400.088*
O180.9798 (6)0.6714 (5)0.0387 (3)0.091 (2)
H110.90850.64130.02980.137*
H121.02830.65350.07490.137*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.0335 (2)0.0297 (2)0.0442 (2)0.00266 (13)0.01071 (16)0.00193 (14)
Nd20.0305 (2)0.0306 (2)0.0441 (2)0.00072 (13)0.00585 (15)−0.00324 (14)
C10.032 (3)0.037 (3)0.038 (3)0.003 (3)0.019 (3)−0.004 (3)
C20.053 (4)0.042 (4)0.046 (4)−0.015 (3)−0.002 (3)−0.003 (3)
C30.074 (6)0.074 (5)0.084 (6)−0.021 (4)−0.005 (5)0.000 (5)
C40.035 (4)0.044 (4)0.041 (4)−0.003 (3)0.011 (3)0.000 (3)
C50.043 (4)0.042 (4)0.069 (5)−0.005 (3)0.019 (3)−0.003 (3)
C60.061 (5)0.058 (5)0.117 (7)−0.014 (4)0.033 (5)−0.011 (5)
C70.032 (4)0.043 (4)0.052 (4)−0.006 (3)0.012 (3)−0.001 (3)
C80.044 (4)0.046 (4)0.116 (7)−0.002 (3)0.027 (4)−0.009 (4)
C90.059 (5)0.074 (6)0.151 (8)−0.012 (5)0.035 (5)−0.007 (6)
C100.049 (4)0.039 (4)0.056 (4)−0.012 (3)0.025 (4)−0.009 (3)
C110.100 (6)0.065 (5)0.089 (6)0.002 (5)0.052 (5)0.006 (5)
C120.134 (8)0.110 (7)0.120 (8)−0.011 (7)0.069 (7)0.009 (6)
C130.038 (4)0.036 (4)0.062 (5)0.002 (3)0.007 (3)0.005 (3)
C140.080 (6)0.059 (5)0.085 (6)0.018 (4)−0.013 (5)−0.006 (4)
C150.108 (7)0.099 (7)0.117 (7)0.039 (6)−0.027 (6)−0.004 (6)
C160.059 (5)0.040 (4)0.048 (4)0.009 (3)0.020 (4)0.000 (3)
C170.133 (8)0.079 (6)0.075 (6)−0.033 (6)0.055 (6)−0.009 (5)
C180.205 (11)0.167 (10)0.153 (10)−0.040 (8)0.089 (8)−0.012 (8)
O10.068 (3)0.039 (3)0.045 (3)0.014 (2)0.025 (2)0.012 (2)
O20.055 (3)0.039 (3)0.055 (3)0.014 (2)0.028 (2)0.007 (2)
O30.154 (7)0.070 (4)0.076 (4)0.075 (4)0.074 (4)0.039 (3)
O40.032 (3)0.029 (2)0.100 (4)0.001 (2)0.011 (3)0.000 (3)
O50.021 (2)0.034 (2)0.048 (3)0.0008 (17)0.0099 (18)−0.003 (2)
O60.049 (3)0.039 (3)0.043 (3)−0.001 (2)−0.001 (2)0.004 (2)
O70.032 (2)0.039 (2)0.035 (2)−0.0001 (18)−0.0015 (19)0.0082 (19)
O80.056 (3)0.038 (3)0.047 (3)0.001 (2)0.007 (2)−0.004 (2)
O90.064 (3)0.037 (3)0.048 (3)−0.008 (2)0.023 (2)−0.005 (2)
O100.028 (2)0.042 (3)0.043 (3)−0.0012 (19)−0.004 (2)−0.005 (2)
O110.044 (3)0.038 (3)0.066 (3)0.009 (2)−0.014 (2)−0.005 (2)
O120.045 (3)0.032 (2)0.065 (3)−0.003 (2)0.023 (2)−0.002 (2)
O130.060 (3)0.038 (3)0.060 (3)0.010 (2)0.026 (3)0.002 (2)
O140.030 (2)0.037 (3)0.091 (4)0.000 (2)0.002 (2)−0.016 (3)
O150.022 (2)0.039 (3)0.070 (3)−0.0021 (18)0.011 (2)−0.007 (2)
O160.056 (3)0.068 (4)0.052 (3)0.000 (3)0.006 (3)0.013 (3)
O170.056 (3)0.067 (4)0.054 (3)−0.007 (3)0.011 (3)−0.003 (3)
O180.057 (4)0.135 (6)0.075 (4)0.002 (4)−0.008 (3)−0.010 (4)
Geometric parameters (Å, °) top
Nd1—O22.467 (4)C8—C91.273 (12)
Nd1—O32.468 (6)C8—H8A0.930
Nd1—O152.479 (4)C9—H9A0.930
Nd1—O10i2.490 (4)C9—H9B0.930
Nd1—O12.496 (4)C10—O121.250 (9)
Nd1—O42.508 (5)C10—O131.256 (8)
Nd1—O62.619 (5)C10—C111.485 (12)
Nd1—O52.643 (4)C11—C121.286 (15)
Nd1—O72.645 (4)C11—H11A0.930
Nd1—C42.971 (7)C12—H12A0.930
Nd1—C13.016 (6)C12—H12B0.930
Nd2—O52.500 (4)C13—O111.243 (8)
Nd2—O7ii2.505 (4)C13—O101.266 (8)
Nd2—O112.506 (4)C13—C141.470 (11)
Nd2—O142.511 (4)C14—C151.305 (14)
Nd2—O92.552 (5)C14—H14A0.930
Nd2—O132.583 (5)C15—H15A0.930
Nd2—O122.598 (5)C15—H15B0.930
Nd2—O82.636 (5)C16—O91.247 (8)
Nd2—O152.685 (4)C16—O81.281 (9)
Nd2—O102.716 (4)C16—C171.459 (12)
Nd2—C102.961 (7)C17—C181.331 (17)
Nd2—C72.972 (7)C17—H17A0.930
C1—O61.246 (7)C18—H18A0.930
C1—O71.267 (7)C18—H18B0.930
C1—C21.483 (9)O1—H10.850
C2—C31.274 (11)O1—H20.850
C2—H2A0.930O2—H30.850
C3—H3A0.930O2—H40.850
C3—H3B0.930O3—H50.850
C4—O41.251 (8)O3—H60.850
C4—O51.285 (7)O7—Nd2i2.505 (4)
C4—C51.461 (9)O10—Nd1ii2.490 (4)
C5—C61.273 (11)O16—H70.850
C5—H5A0.930O16—H80.850
C6—H6A0.930O17—H90.850
C6—H6B0.930O17—H100.850
C7—O141.238 (8)O18—H110.850
C7—O151.288 (8)O18—H120.850
C7—C81.480 (10)
O2—Nd1—O3141.98 (17)O14—Nd2—C724.29 (16)
O2—Nd1—O15141.19 (16)O9—Nd2—C7130.91 (17)
O3—Nd1—O1572.91 (19)O13—Nd2—C769.20 (18)
O2—Nd1—O10i73.36 (15)O12—Nd2—C789.70 (17)
O3—Nd1—O10i69.83 (17)O8—Nd2—C780.95 (17)
O15—Nd1—O10i142.21 (16)O15—Nd2—C725.68 (16)
O2—Nd1—O174.85 (15)O10—Nd2—C7136.31 (16)
O3—Nd1—O1142.90 (16)C10—Nd2—C778.80 (19)
O15—Nd1—O174.78 (17)O6—C1—O7120.7 (6)
O10i—Nd1—O1142.37 (16)O6—C1—C2120.8 (6)
O2—Nd1—O482.42 (17)O7—C1—C2118.4 (6)
O3—Nd1—O499.1 (2)O6—C1—Nd159.7 (3)
O15—Nd1—O4113.74 (14)O7—C1—Nd161.0 (3)
O10i—Nd1—O478.65 (15)C2—C1—Nd1178.1 (5)
O1—Nd1—O477.71 (18)C3—C2—C1123.2 (8)
O2—Nd1—O676.75 (16)C3—C2—H2A118.4
O3—Nd1—O6109.1 (2)C1—C2—H2A118.4
O15—Nd1—O673.98 (15)C2—C3—H3A120.0
O10i—Nd1—O6112.68 (14)C2—C3—H3B120.0
O1—Nd1—O678.48 (16)H3A—C3—H3B120.0
O4—Nd1—O6151.69 (18)O4—C4—O5118.6 (6)
O2—Nd1—O5126.78 (14)O4—C4—C5121.4 (6)
O3—Nd1—O576.88 (17)O5—C4—C5120.1 (6)
O15—Nd1—O564.60 (13)O4—C4—Nd156.5 (3)
O10i—Nd1—O5111.66 (14)O5—C4—Nd162.8 (3)
O1—Nd1—O573.12 (14)C5—C4—Nd1170.5 (5)
O4—Nd1—O549.98 (13)C6—C5—C4122.7 (8)
O6—Nd1—O5134.37 (13)C6—C5—H5A118.7
O2—Nd1—O775.09 (15)C4—C5—H5A118.7
O3—Nd1—O781.30 (18)C5—C6—H6A120.0
O15—Nd1—O7103.09 (14)C5—C6—H6B120.0
O10i—Nd1—O765.44 (13)H6A—C6—H6B120.0
O1—Nd1—O7123.89 (15)O14—C7—O15119.7 (6)
O4—Nd1—O7141.67 (14)O14—C7—C8121.6 (6)
O6—Nd1—O749.02 (13)O15—C7—C8118.6 (6)
O5—Nd1—O7157.32 (14)O14—C7—Nd256.5 (3)
O2—Nd1—C4103.41 (17)O15—C7—Nd264.6 (3)
O3—Nd1—C490.2 (2)C8—C7—Nd2164.7 (6)
O15—Nd1—C489.26 (16)C9—C8—C7122.7 (8)
O10i—Nd1—C496.84 (16)C9—C8—H8A118.7
O1—Nd1—C471.59 (17)C7—C8—H8A118.7
O4—Nd1—C424.58 (16)C8—C9—H9A120.0
O6—Nd1—C4148.70 (16)C8—C9—H9B120.0
O5—Nd1—C425.61 (15)H9A—C9—H9B120.0
O7—Nd1—C4162.07 (16)O12—C10—O13121.5 (7)
O2—Nd1—C174.59 (16)O12—C10—C11120.3 (7)
O3—Nd1—C195.6 (2)O13—C10—C11118.2 (7)
O15—Nd1—C188.21 (15)O12—C10—Nd261.1 (4)
O10i—Nd1—C189.33 (16)O13—C10—Nd260.4 (4)
O1—Nd1—C1101.13 (16)C11—C10—Nd2175.9 (6)
O4—Nd1—C1156.34 (16)C12—C11—C10123.8 (11)
O6—Nd1—C124.25 (15)C12—C11—H11A118.1
O5—Nd1—C1152.81 (14)C10—C11—H11A118.1
O7—Nd1—C124.78 (15)C11—C12—H12A120.0
C4—Nd1—C1172.70 (18)C11—C12—H12B120.0
O5—Nd2—O7ii77.69 (14)H12A—C12—H12B120.0
O5—Nd2—O11149.84 (17)O11—C13—O10121.6 (6)
O7ii—Nd2—O11113.40 (15)O11—C13—C14119.4 (7)
O5—Nd2—O14113.20 (14)O10—C13—C14118.9 (7)
O7ii—Nd2—O14150.92 (17)O11—C13—Nd256.0 (3)
O11—Nd2—O1471.41 (16)O10—C13—Nd265.7 (3)
O5—Nd2—O980.01 (15)C14—C13—Nd2175.3 (6)
O7ii—Nd2—O976.61 (15)C15—C14—C13122.3 (10)
O11—Nd2—O975.91 (17)C15—C14—H14A118.9
O14—Nd2—O9130.62 (18)C13—C14—H14A118.9
O5—Nd2—O1379.93 (15)C14—C15—H15A120.0
O7ii—Nd2—O1378.88 (16)C14—C15—H15B120.0
O11—Nd2—O13128.74 (18)H15A—C15—H15B120.0
O14—Nd2—O1376.87 (18)O9—C16—O8120.4 (7)
O9—Nd2—O13151.06 (17)O9—C16—C17121.0 (7)
O5—Nd2—O12126.24 (15)O8—C16—C17118.6 (7)
O7ii—Nd2—O1275.06 (15)O9—C16—Nd258.2 (4)
O11—Nd2—O1283.88 (17)O8—C16—Nd262.2 (4)
O14—Nd2—O1277.10 (16)C17—C16—Nd2176.7 (7)
O9—Nd2—O12134.73 (14)C18—C17—C16120.1 (11)
O13—Nd2—O1249.93 (15)C18—C17—H17A120.0
O5—Nd2—O873.69 (15)C16—C17—H17A120.0
O7ii—Nd2—O8122.36 (15)C17—C18—H18A120.0
O11—Nd2—O876.95 (17)C17—C18—H18B120.0
O14—Nd2—O886.70 (17)H18A—C18—H18B120.0
O9—Nd2—O850.00 (15)Nd1—O1—H1117.5
O13—Nd2—O8140.23 (14)Nd1—O1—H2127.9
O12—Nd2—O8158.09 (16)H1—O1—H2109.7
O5—Nd2—O1563.70 (13)Nd1—O2—H3118.6
O7ii—Nd2—O15134.05 (14)Nd1—O2—H4131.5
O11—Nd2—O15112.49 (15)H3—O2—H4109.5
O14—Nd2—O1549.58 (14)Nd1—O3—H5107.0
O9—Nd2—O15117.26 (15)Nd1—O3—H6115.2
O13—Nd2—O1571.02 (16)H5—O3—H6109.7
O12—Nd2—O15107.85 (14)C4—O4—Nd198.9 (4)
O8—Nd2—O1570.77 (15)C4—O5—Nd2150.0 (4)
O5—Nd2—O10134.66 (13)C4—O5—Nd191.6 (4)
O7ii—Nd2—O1064.17 (13)Nd2—O5—Nd1116.07 (15)
O11—Nd2—O1049.41 (14)C1—O6—Nd196.0 (4)
O14—Nd2—O10112.03 (14)C1—O7—Nd2i147.0 (4)
O9—Nd2—O1068.48 (14)C1—O7—Nd194.2 (4)
O13—Nd2—O10113.55 (14)Nd2i—O7—Nd1116.12 (15)
O12—Nd2—O1067.59 (14)C16—O8—Nd292.4 (4)
O8—Nd2—O10106.17 (14)C16—O9—Nd297.2 (4)
O15—Nd2—O10160.80 (13)C13—O10—Nd1ii155.0 (4)
O5—Nd2—C10103.23 (18)C13—O10—Nd289.2 (4)
O7ii—Nd2—C1075.35 (17)Nd1ii—O10—Nd2114.15 (15)
O11—Nd2—C10106.7 (2)C13—O11—Nd299.7 (4)
O14—Nd2—C1075.88 (19)C10—O12—Nd294.0 (4)
O9—Nd2—C10150.29 (17)C10—O13—Nd294.6 (4)
O13—Nd2—C1025.02 (17)C7—O14—Nd299.2 (4)
O12—Nd2—C1024.91 (17)C7—O15—Nd1150.9 (4)
O8—Nd2—C10159.58 (16)C7—O15—Nd289.7 (4)
O15—Nd2—C1089.62 (17)Nd1—O15—Nd2115.31 (16)
O10—Nd2—C1090.43 (17)H7—O16—H8116.9
O5—Nd2—C788.98 (16)H9—O17—H10109.7
O7ii—Nd2—C7147.14 (17)H11—O18—H12110.4
O11—Nd2—C793.18 (17)
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) −x+1, y+1/2, −z+1/2.
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O80.851.982.808 (6)166
O1—H2···O160.851.922.751 (7)164
O2—H3···O12i0.851.912.723 (6)161
O2—H4···O170.851.892.723 (7)168
O3—H5···O9i0.851.802.637 (7)169
O3—H6···O130.852.152.647 (7)117
O16—H7···O6iii0.851.962.809 (7)180
O16—H8···O170.851.922.772 (8)180
O17—H9···O8iii0.851.962.806 (7)170
O17—H10···O18iv0.852.032.859 (9)163
O18—H12···O11v0.852.773.169 (8)110
O18—H12···O14v0.852.293.139 (8)180
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (iii) −x+1, −y+1, −z; (iv) −x+2, −y+1, −z; (v) x+1, y, z.
Table 1
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O80.851.982.808 (6)166
O1—H2···O160.851.922.751 (7)164
O2—H3···O12i0.851.912.723 (6)161
O2—H4···O170.851.892.723 (7)168
O3—H5···O9i0.851.802.637 (7)169
O3—H6···O130.852.152.647 (7)117
O16—H7···O6ii0.851.962.809 (7)180
O16—H8···O170.851.922.772 (8)180
O17—H9···O8ii0.851.962.806 (7)170
O17—H10···O18iii0.852.032.859 (9)163
O18—H12···O11iv0.852.773.169 (8)110
O18—H12···O14iv0.852.293.139 (8)180
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) −x+1, −y+1, −z; (iii) −x+2, −y+1, −z; (iv) x+1, y, z.
Acknowledgements top

This work is supported by the Natural Science Foundation of Shandong Province (grant No. Y2007D39).

references
References top

Bruker (2001). SADABS and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.

Bruker (2004). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.

Chung, L., Rajan, K. S., Merdinger, E. & Crecz, N. (1971). Biophys. J. 11, 469–475.

Church, B. S. & Halvorson, H. (1959). Nature (London), 183, 124–125.

Okabe, N., Kyoyama, H. & Fujimoto, A. (2002). Acta Cryst. E58, m354–m356.

Okabe, N. & Oya, N. (2000). Acta Cryst. C56, 1416–1417.

Pocker, Y. & Fong, C. T. O. (1980). Biochemistry, 19, 2045–2049.

Scapin, G., Reddy, S. G., Zheng, R. & Blanchard, J. S. (1997). Biochemistry, 36, 15081–15088.

Serre, C., Marrot, J. & Ferey, G. (2005). Inorg. Chem. 44, 654–658.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.