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]

Hao, L.; Mu, C.; Kong, B.

doi:10.1107/S1600536808026354

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]

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 Nd^III atoms show different coordination modes. One is coordinated by four bidentate acrylate ligands, two of which bridge Nd^III atoms, and by two O atoms from a further two bridging acrylate ligands. The other Nd^III 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.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536808026354/bi2299sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536808026354/bi2299Isup2.hkl Contains datablock I

CCDC reference: 712263

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.013 Å
R factor = 0.042
wR factor = 0.109
Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.93 Ratio

Author Response: The atom concerned is a terminal C atom of one acrylate ligand. It may be indicative of minor disorder in this region, which was not explicitly modelled.


Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2     ..  H8      ..       2.01 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D       H10    ..  H12     ..       2.04 Ang.

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.74 Ratio

Author Response: The atom concerned is a terminal C atom of one acrylate ligand. It may be indicative of minor disorder in this region, which was not explicitly modelled.

PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.47 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C17    --  C18     ..       6.32 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         13
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12    ..  O11     ..       2.77 Ang.
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         72

   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 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

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 Nd^III 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%.

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

	Fig. 1. The asymmetric unit of the title compound with displacement ellipsoids drawn at 30% probability for non-H atoms.
	Fig. 2. One-dimensional coordination polymers running along the [010] direction.
	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]·3H₂O	F(000) = 1608
M_r = 822.90	D_x = 1.749 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 5390 reflections
a = 10.2012 (10) Å	θ = 1.7–25.1°
b = 15.242 (2) Å	µ = 3.38 mm⁻¹
c = 20.3073 (10) Å	T = 295 K
β = 100.801 (2)°	Block, violet
V = 3101.7 (5) Å³	0.42 × 0.28 × 0.22 mm
Z = 4

Data collection top

Bruker APEXII CCD diffractometer	5390 independent reflections
Radiation source: fine-focus sealed tube	4416 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.034
ϕ and ω scans	θ_max = 25.1°, θ_min = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −12→10
T_min = 0.300, T_max = 0.475	k = −18→18
14403 measured reflections	l = −21→24

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.109	H-atom parameters constrained
S = 1.10	w = 1/[σ²(F_o²) + (0.0473P)² + 8.3226P] where P = (F_o² + 2F_c²)/3
5390 reflections	(Δ/σ)_max = 0.001
343 parameters	Δρ_max = 0.87 e Å⁻³
72 restraints	Δρ_min = −0.87 e Å⁻³

Crystal data top

[Nd₂(C₃H₃O₂)₆(H₂O)₃]·3H₂O	V = 3101.7 (5) Å³
M_r = 822.90	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 10.2012 (10) Å	µ = 3.38 mm⁻¹
b = 15.242 (2) Å	T = 295 K
c = 20.3073 (10) Å	0.42 × 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)
T_min = 0.300, T_max = 0.475	R_int = 0.034
14403 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.041	72 restraints
wR(F²) = 0.109	H-atom parameters constrained
S = 1.10	Δρ_max = 0.87 e Å⁻³
5390 reflections	Δρ_min = −0.87 e Å⁻³
343 parameters

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

	x	y	z	U_iso*/U_eq
Nd1	0.56385 (3)	0.45807 (2)	0.191128 (18)	0.03537 (12)
Nd2	0.35529 (3)	0.70432 (2)	0.209240 (18)	0.03519 (12)
C1	0.4158 (6)	0.2907 (4)	0.1465 (3)	0.0340 (14)
C2	0.3402 (8)	0.2089 (5)	0.1262 (4)	0.0483 (18)
H2A	0.3751	0.1561	0.1448	0.058*
C3	0.2300 (10)	0.2073 (7)	0.0846 (5)	0.080 (3)
H3A	0.1931	0.2592	0.0654	0.096*
H3B	0.1864	0.1542	0.0735	0.096*
C4	0.7001 (6)	0.6303 (4)	0.2170 (3)	0.0395 (15)
C5	0.7686 (7)	0.7146 (5)	0.2180 (4)	0.0500 (18)
H5A	0.7206	0.7657	0.2217	0.060*
C6	0.8912 (9)	0.7210 (6)	0.2139 (5)	0.076 (3)
H6A	0.9410	0.6707	0.2102	0.092*
H6B	0.9311	0.7760	0.2147	0.092*
C7	0.2188 (7)	0.5346 (4)	0.1710 (4)	0.0417 (16)
C8	0.1496 (8)	0.4493 (5)	0.1711 (5)	0.067 (2)
H8A	0.1979	0.3980	0.1687	0.080*
C9	0.0265 (10)	0.4431 (7)	0.1744 (6)	0.093 (3)
H9A	−0.0237	0.4936	0.1768	0.111*
H9B	−0.0133	0.3882	0.1743	0.111*
C10	0.2684 (7)	0.6554 (5)	0.3355 (4)	0.0459 (17)
C11	0.2344 (11)	0.6327 (6)	0.4014 (5)	0.080 (3)
H11A	0.2777	0.5852	0.4247	0.097*
C12	0.1484 (14)	0.6749 (9)	0.4281 (7)	0.115 (4)
H12A	0.1036	0.7226	0.4059	0.138*
H12B	0.1311	0.6576	0.4695	0.138*
C13	0.1885 (7)	0.8637 (4)	0.1723 (4)	0.0456 (17)
C14	0.0995 (10)	0.9380 (6)	0.1499 (5)	0.078 (3)
H14A	0.1112	0.9901	0.1741	0.094*
C15	0.0045 (12)	0.9334 (8)	0.0971 (6)	0.114 (4)
H15A	−0.0087	0.8818	0.0723	0.137*
H15B	−0.0500	0.9817	0.0843	0.137*
C16	0.4621 (8)	0.7649 (5)	0.0902 (4)	0.0476 (17)
C17	0.5220 (12)	0.7930 (7)	0.0339 (5)	0.091 (3)
H17A	0.5154	0.7577	−0.0039	0.110*
C18	0.5862 (17)	0.8694 (12)	0.0366 (9)	0.168 (7)
H18A	0.5929	0.9048	0.0744	0.201*
H18B	0.6244	0.8873	0.0007	0.201*
O1	0.5484 (5)	0.5364 (3)	0.0820 (2)	0.0486 (12)
H1	0.5011	0.5826	0.0761	0.073*
H2	0.6054	0.5372	0.0564	0.073*
O2	0.7108 (5)	0.3755 (3)	0.1297 (2)	0.0473 (12)
H3	0.7501	0.3300	0.1480	0.071*
H4	0.7247	0.3802	0.0899	0.071*
O3	0.4934 (8)	0.4659 (4)	0.3008 (3)	0.093 (3)
H5	0.5148	0.4174	0.3206	0.139*
H6	0.4108	0.4757	0.2991	0.139*
O4	0.7608 (5)	0.5595 (3)	0.2143 (3)	0.0539 (14)
O5	0.5747 (4)	0.6278 (3)	0.2182 (2)	0.0341 (9)
O6	0.3974 (5)	0.3575 (3)	0.1107 (2)	0.0450 (11)
O7	0.4972 (4)	0.2917 (3)	0.2019 (2)	0.0364 (10)
O8	0.4008 (5)	0.6912 (3)	0.0861 (2)	0.0473 (12)
O9	0.4736 (5)	0.8099 (3)	0.1423 (2)	0.0476 (12)
O10	0.2794 (4)	0.8729 (3)	0.2236 (2)	0.0392 (10)
O11	0.1697 (5)	0.7925 (3)	0.1422 (3)	0.0525 (13)
O12	0.2189 (5)	0.7220 (3)	0.3044 (3)	0.0457 (12)
O13	0.3521 (5)	0.6084 (3)	0.3138 (3)	0.0508 (12)
O14	0.1589 (4)	0.6050 (3)	0.1722 (3)	0.0539 (14)
O15	0.3457 (4)	0.5347 (3)	0.1730 (3)	0.0438 (12)
O16	0.7445 (5)	0.5710 (4)	0.0093 (3)	0.0594 (14)
H7	0.7020	0.5927	−0.0271	0.089*
H8	0.7596	0.5161	0.0095	0.089*
O17	0.7927 (5)	0.3919 (4)	0.0102 (3)	0.0590 (14)
H9	0.7296	0.3650	−0.0151	0.088*
H10	0.8651	0.3843	−0.0040	0.088*
O18	0.9798 (6)	0.6714 (5)	0.0387 (3)	0.091 (2)
H11	0.9085	0.6413	0.0298	0.137*
H12	1.0283	0.6535	0.0749	0.137*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.0335 (2)	0.0297 (2)	0.0442 (2)	0.00266 (13)	0.01071 (16)	0.00193 (14)
Nd2	0.0305 (2)	0.0306 (2)	0.0441 (2)	0.00072 (13)	0.00585 (15)	−0.00324 (14)
C1	0.032 (3)	0.037 (3)	0.038 (3)	0.003 (3)	0.019 (3)	−0.004 (3)
C2	0.053 (4)	0.042 (4)	0.046 (4)	−0.015 (3)	−0.002 (3)	−0.003 (3)
C3	0.074 (6)	0.074 (5)	0.084 (6)	−0.021 (4)	−0.005 (5)	0.000 (5)
C4	0.035 (4)	0.044 (4)	0.041 (4)	−0.003 (3)	0.011 (3)	0.000 (3)
C5	0.043 (4)	0.042 (4)	0.069 (5)	−0.005 (3)	0.019 (3)	−0.003 (3)
C6	0.061 (5)	0.058 (5)	0.117 (7)	−0.014 (4)	0.033 (5)	−0.011 (5)
C7	0.032 (4)	0.043 (4)	0.052 (4)	−0.006 (3)	0.012 (3)	−0.001 (3)
C8	0.044 (4)	0.046 (4)	0.116 (7)	−0.002 (3)	0.027 (4)	−0.009 (4)
C9	0.059 (5)	0.074 (6)	0.151 (8)	−0.012 (5)	0.035 (5)	−0.007 (6)
C10	0.049 (4)	0.039 (4)	0.056 (4)	−0.012 (3)	0.025 (4)	−0.009 (3)
C11	0.100 (6)	0.065 (5)	0.089 (6)	0.002 (5)	0.052 (5)	0.006 (5)
C12	0.134 (8)	0.110 (7)	0.120 (8)	−0.011 (7)	0.069 (7)	0.009 (6)
C13	0.038 (4)	0.036 (4)	0.062 (5)	0.002 (3)	0.007 (3)	0.005 (3)
C14	0.080 (6)	0.059 (5)	0.085 (6)	0.018 (4)	−0.013 (5)	−0.006 (4)
C15	0.108 (7)	0.099 (7)	0.117 (7)	0.039 (6)	−0.027 (6)	−0.004 (6)
C16	0.059 (5)	0.040 (4)	0.048 (4)	0.009 (3)	0.020 (4)	0.000 (3)
C17	0.133 (8)	0.079 (6)	0.075 (6)	−0.033 (6)	0.055 (6)	−0.009 (5)
C18	0.205 (11)	0.167 (10)	0.153 (10)	−0.040 (8)	0.089 (8)	−0.012 (8)
O1	0.068 (3)	0.039 (3)	0.045 (3)	0.014 (2)	0.025 (2)	0.012 (2)
O2	0.055 (3)	0.039 (3)	0.055 (3)	0.014 (2)	0.028 (2)	0.007 (2)
O3	0.154 (7)	0.070 (4)	0.076 (4)	0.075 (4)	0.074 (4)	0.039 (3)
O4	0.032 (3)	0.029 (2)	0.100 (4)	0.001 (2)	0.011 (3)	0.000 (3)
O5	0.021 (2)	0.034 (2)	0.048 (3)	0.0008 (17)	0.0099 (18)	−0.003 (2)
O6	0.049 (3)	0.039 (3)	0.043 (3)	−0.001 (2)	−0.001 (2)	0.004 (2)
O7	0.032 (2)	0.039 (2)	0.035 (2)	−0.0001 (18)	−0.0015 (19)	0.0082 (19)
O8	0.056 (3)	0.038 (3)	0.047 (3)	0.001 (2)	0.007 (2)	−0.004 (2)
O9	0.064 (3)	0.037 (3)	0.048 (3)	−0.008 (2)	0.023 (2)	−0.005 (2)
O10	0.028 (2)	0.042 (3)	0.043 (3)	−0.0012 (19)	−0.004 (2)	−0.005 (2)
O11	0.044 (3)	0.038 (3)	0.066 (3)	0.009 (2)	−0.014 (2)	−0.005 (2)
O12	0.045 (3)	0.032 (2)	0.065 (3)	−0.003 (2)	0.023 (2)	−0.002 (2)
O13	0.060 (3)	0.038 (3)	0.060 (3)	0.010 (2)	0.026 (3)	0.002 (2)
O14	0.030 (2)	0.037 (3)	0.091 (4)	0.000 (2)	0.002 (2)	−0.016 (3)
O15	0.022 (2)	0.039 (3)	0.070 (3)	−0.0021 (18)	0.011 (2)	−0.007 (2)
O16	0.056 (3)	0.068 (4)	0.052 (3)	0.000 (3)	0.006 (3)	0.013 (3)
O17	0.056 (3)	0.067 (4)	0.054 (3)	−0.007 (3)	0.011 (3)	−0.003 (3)
O18	0.057 (4)	0.135 (6)	0.075 (4)	0.002 (4)	−0.008 (3)	−0.010 (4)

Geometric parameters (Å, º) top

Nd1—O2	2.467 (4)	C8—C9	1.273 (12)
Nd1—O3	2.468 (6)	C8—H8A	0.930
Nd1—O15	2.479 (4)	C9—H9A	0.930
Nd1—O10ⁱ	2.490 (4)	C9—H9B	0.930
Nd1—O1	2.496 (4)	C10—O12	1.250 (9)
Nd1—O4	2.508 (5)	C10—O13	1.256 (8)
Nd1—O6	2.619 (5)	C10—C11	1.485 (12)
Nd1—O5	2.643 (4)	C11—C12	1.286 (15)
Nd1—O7	2.645 (4)	C11—H11A	0.930
Nd1—C4	2.971 (7)	C12—H12A	0.930
Nd1—C1	3.016 (6)	C12—H12B	0.930
Nd2—O5	2.500 (4)	C13—O11	1.243 (8)
Nd2—O7ⁱⁱ	2.505 (4)	C13—O10	1.266 (8)
Nd2—O11	2.506 (4)	C13—C14	1.470 (11)
Nd2—O14	2.511 (4)	C14—C15	1.305 (14)
Nd2—O9	2.552 (5)	C14—H14A	0.930
Nd2—O13	2.583 (5)	C15—H15A	0.930
Nd2—O12	2.598 (5)	C15—H15B	0.930
Nd2—O8	2.636 (5)	C16—O9	1.247 (8)
Nd2—O15	2.685 (4)	C16—O8	1.281 (9)
Nd2—O10	2.716 (4)	C16—C17	1.459 (12)
Nd2—C10	2.961 (7)	C17—C18	1.331 (17)
Nd2—C7	2.972 (7)	C17—H17A	0.930
C1—O6	1.246 (7)	C18—H18A	0.930
C1—O7	1.267 (7)	C18—H18B	0.930
C1—C2	1.483 (9)	O1—H1	0.850
C2—C3	1.274 (11)	O1—H2	0.850
C2—H2A	0.930	O2—H3	0.850
C3—H3A	0.930	O2—H4	0.850
C3—H3B	0.930	O3—H5	0.850
C4—O4	1.251 (8)	O3—H6	0.850
C4—O5	1.285 (7)	O7—Nd2ⁱ	2.505 (4)
C4—C5	1.461 (9)	O10—Nd1ⁱⁱ	2.490 (4)
C5—C6	1.273 (11)	O16—H7	0.850
C5—H5A	0.930	O16—H8	0.850
C6—H6A	0.930	O17—H9	0.850
C6—H6B	0.930	O17—H10	0.850
C7—O14	1.238 (8)	O18—H11	0.850
C7—O15	1.288 (8)	O18—H12	0.850
C7—C8	1.480 (10)

O2—Nd1—O3	141.98 (17)	O14—Nd2—C7	24.29 (16)
O2—Nd1—O15	141.19 (16)	O9—Nd2—C7	130.91 (17)
O3—Nd1—O15	72.91 (19)	O13—Nd2—C7	69.20 (18)
O2—Nd1—O10ⁱ	73.36 (15)	O12—Nd2—C7	89.70 (17)
O3—Nd1—O10ⁱ	69.83 (17)	O8—Nd2—C7	80.95 (17)
O15—Nd1—O10ⁱ	142.21 (16)	O15—Nd2—C7	25.68 (16)
O2—Nd1—O1	74.85 (15)	O10—Nd2—C7	136.31 (16)
O3—Nd1—O1	142.90 (16)	C10—Nd2—C7	78.80 (19)
O15—Nd1—O1	74.78 (17)	O6—C1—O7	120.7 (6)
O10ⁱ—Nd1—O1	142.37 (16)	O6—C1—C2	120.8 (6)
O2—Nd1—O4	82.42 (17)	O7—C1—C2	118.4 (6)
O3—Nd1—O4	99.1 (2)	O6—C1—Nd1	59.7 (3)
O15—Nd1—O4	113.74 (14)	O7—C1—Nd1	61.0 (3)
O10ⁱ—Nd1—O4	78.65 (15)	C2—C1—Nd1	178.1 (5)
O1—Nd1—O4	77.71 (18)	C3—C2—C1	123.2 (8)
O2—Nd1—O6	76.75 (16)	C3—C2—H2A	118.4
O3—Nd1—O6	109.1 (2)	C1—C2—H2A	118.4
O15—Nd1—O6	73.98 (15)	C2—C3—H3A	120.0
O10ⁱ—Nd1—O6	112.68 (14)	C2—C3—H3B	120.0
O1—Nd1—O6	78.48 (16)	H3A—C3—H3B	120.0
O4—Nd1—O6	151.69 (18)	O4—C4—O5	118.6 (6)
O2—Nd1—O5	126.78 (14)	O4—C4—C5	121.4 (6)
O3—Nd1—O5	76.88 (17)	O5—C4—C5	120.1 (6)
O15—Nd1—O5	64.60 (13)	O4—C4—Nd1	56.5 (3)
O10ⁱ—Nd1—O5	111.66 (14)	O5—C4—Nd1	62.8 (3)
O1—Nd1—O5	73.12 (14)	C5—C4—Nd1	170.5 (5)
O4—Nd1—O5	49.98 (13)	C6—C5—C4	122.7 (8)
O6—Nd1—O5	134.37 (13)	C6—C5—H5A	118.7
O2—Nd1—O7	75.09 (15)	C4—C5—H5A	118.7
O3—Nd1—O7	81.30 (18)	C5—C6—H6A	120.0
O15—Nd1—O7	103.09 (14)	C5—C6—H6B	120.0
O10ⁱ—Nd1—O7	65.44 (13)	H6A—C6—H6B	120.0
O1—Nd1—O7	123.89 (15)	O14—C7—O15	119.7 (6)
O4—Nd1—O7	141.67 (14)	O14—C7—C8	121.6 (6)
O6—Nd1—O7	49.02 (13)	O15—C7—C8	118.6 (6)
O5—Nd1—O7	157.32 (14)	O14—C7—Nd2	56.5 (3)
O2—Nd1—C4	103.41 (17)	O15—C7—Nd2	64.6 (3)
O3—Nd1—C4	90.2 (2)	C8—C7—Nd2	164.7 (6)
O15—Nd1—C4	89.26 (16)	C9—C8—C7	122.7 (8)
O10ⁱ—Nd1—C4	96.84 (16)	C9—C8—H8A	118.7
O1—Nd1—C4	71.59 (17)	C7—C8—H8A	118.7
O4—Nd1—C4	24.58 (16)	C8—C9—H9A	120.0
O6—Nd1—C4	148.70 (16)	C8—C9—H9B	120.0
O5—Nd1—C4	25.61 (15)	H9A—C9—H9B	120.0
O7—Nd1—C4	162.07 (16)	O12—C10—O13	121.5 (7)
O2—Nd1—C1	74.59 (16)	O12—C10—C11	120.3 (7)
O3—Nd1—C1	95.6 (2)	O13—C10—C11	118.2 (7)
O15—Nd1—C1	88.21 (15)	O12—C10—Nd2	61.1 (4)
O10ⁱ—Nd1—C1	89.33 (16)	O13—C10—Nd2	60.4 (4)
O1—Nd1—C1	101.13 (16)	C11—C10—Nd2	175.9 (6)
O4—Nd1—C1	156.34 (16)	C12—C11—C10	123.8 (11)
O6—Nd1—C1	24.25 (15)	C12—C11—H11A	118.1
O5—Nd1—C1	152.81 (14)	C10—C11—H11A	118.1
O7—Nd1—C1	24.78 (15)	C11—C12—H12A	120.0
C4—Nd1—C1	172.70 (18)	C11—C12—H12B	120.0
O5—Nd2—O7ⁱⁱ	77.69 (14)	H12A—C12—H12B	120.0
O5—Nd2—O11	149.84 (17)	O11—C13—O10	121.6 (6)
O7ⁱⁱ—Nd2—O11	113.40 (15)	O11—C13—C14	119.4 (7)
O5—Nd2—O14	113.20 (14)	O10—C13—C14	118.9 (7)
O7ⁱⁱ—Nd2—O14	150.92 (17)	O11—C13—Nd2	56.0 (3)
O11—Nd2—O14	71.41 (16)	O10—C13—Nd2	65.7 (3)
O5—Nd2—O9	80.01 (15)	C14—C13—Nd2	175.3 (6)
O7ⁱⁱ—Nd2—O9	76.61 (15)	C15—C14—C13	122.3 (10)
O11—Nd2—O9	75.91 (17)	C15—C14—H14A	118.9
O14—Nd2—O9	130.62 (18)	C13—C14—H14A	118.9
O5—Nd2—O13	79.93 (15)	C14—C15—H15A	120.0
O7ⁱⁱ—Nd2—O13	78.88 (16)	C14—C15—H15B	120.0
O11—Nd2—O13	128.74 (18)	H15A—C15—H15B	120.0
O14—Nd2—O13	76.87 (18)	O9—C16—O8	120.4 (7)
O9—Nd2—O13	151.06 (17)	O9—C16—C17	121.0 (7)
O5—Nd2—O12	126.24 (15)	O8—C16—C17	118.6 (7)
O7ⁱⁱ—Nd2—O12	75.06 (15)	O9—C16—Nd2	58.2 (4)
O11—Nd2—O12	83.88 (17)	O8—C16—Nd2	62.2 (4)
O14—Nd2—O12	77.10 (16)	C17—C16—Nd2	176.7 (7)
O9—Nd2—O12	134.73 (14)	C18—C17—C16	120.1 (11)
O13—Nd2—O12	49.93 (15)	C18—C17—H17A	120.0
O5—Nd2—O8	73.69 (15)	C16—C17—H17A	120.0
O7ⁱⁱ—Nd2—O8	122.36 (15)	C17—C18—H18A	120.0
O11—Nd2—O8	76.95 (17)	C17—C18—H18B	120.0
O14—Nd2—O8	86.70 (17)	H18A—C18—H18B	120.0
O9—Nd2—O8	50.00 (15)	Nd1—O1—H1	117.5
O13—Nd2—O8	140.23 (14)	Nd1—O1—H2	127.9
O12—Nd2—O8	158.09 (16)	H1—O1—H2	109.7
O5—Nd2—O15	63.70 (13)	Nd1—O2—H3	118.6
O7ⁱⁱ—Nd2—O15	134.05 (14)	Nd1—O2—H4	131.5
O11—Nd2—O15	112.49 (15)	H3—O2—H4	109.5
O14—Nd2—O15	49.58 (14)	Nd1—O3—H5	107.0
O9—Nd2—O15	117.26 (15)	Nd1—O3—H6	115.2
O13—Nd2—O15	71.02 (16)	H5—O3—H6	109.7
O12—Nd2—O15	107.85 (14)	C4—O4—Nd1	98.9 (4)
O8—Nd2—O15	70.77 (15)	C4—O5—Nd2	150.0 (4)
O5—Nd2—O10	134.66 (13)	C4—O5—Nd1	91.6 (4)
O7ⁱⁱ—Nd2—O10	64.17 (13)	Nd2—O5—Nd1	116.07 (15)
O11—Nd2—O10	49.41 (14)	C1—O6—Nd1	96.0 (4)
O14—Nd2—O10	112.03 (14)	C1—O7—Nd2ⁱ	147.0 (4)
O9—Nd2—O10	68.48 (14)	C1—O7—Nd1	94.2 (4)
O13—Nd2—O10	113.55 (14)	Nd2ⁱ—O7—Nd1	116.12 (15)
O12—Nd2—O10	67.59 (14)	C16—O8—Nd2	92.4 (4)
O8—Nd2—O10	106.17 (14)	C16—O9—Nd2	97.2 (4)
O15—Nd2—O10	160.80 (13)	C13—O10—Nd1ⁱⁱ	155.0 (4)
O5—Nd2—C10	103.23 (18)	C13—O10—Nd2	89.2 (4)
O7ⁱⁱ—Nd2—C10	75.35 (17)	Nd1ⁱⁱ—O10—Nd2	114.15 (15)
O11—Nd2—C10	106.7 (2)	C13—O11—Nd2	99.7 (4)
O14—Nd2—C10	75.88 (19)	C10—O12—Nd2	94.0 (4)
O9—Nd2—C10	150.29 (17)	C10—O13—Nd2	94.6 (4)
O13—Nd2—C10	25.02 (17)	C7—O14—Nd2	99.2 (4)
O12—Nd2—C10	24.91 (17)	C7—O15—Nd1	150.9 (4)
O8—Nd2—C10	159.58 (16)	C7—O15—Nd2	89.7 (4)
O15—Nd2—C10	89.62 (17)	Nd1—O15—Nd2	115.31 (16)
O10—Nd2—C10	90.43 (17)	H7—O16—H8	116.9
O5—Nd2—C7	88.98 (16)	H9—O17—H10	109.7
O7ⁱⁱ—Nd2—C7	147.14 (17)	H11—O18—H12	110.4
O11—Nd2—C7	93.18 (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, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O8	0.85	1.98	2.808 (6)	166
O1—H2···O16	0.85	1.92	2.751 (7)	164
O2—H3···O12ⁱ	0.85	1.91	2.723 (6)	161
O2—H4···O17	0.85	1.89	2.723 (7)	168
O3—H5···O9ⁱ	0.85	1.80	2.637 (7)	169
O3—H6···O13	0.85	2.15	2.647 (7)	117
O16—H7···O6ⁱⁱⁱ	0.85	1.96	2.809 (7)	180
O16—H8···O17	0.85	1.92	2.772 (8)	180
O17—H9···O8ⁱⁱⁱ	0.85	1.96	2.806 (7)	170
O17—H10···O18^iv	0.85	2.03	2.859 (9)	163
O18—H12···O11^v	0.85	2.77	3.169 (8)	110
O18—H12···O14^v	0.85	2.29	3.139 (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.

Experimental details

Crystal data
Chemical formula	[Nd₂(C₃H₃O₂)₆(H₂O)₃]·3H₂O
M_r	822.90
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	295
a, b, c (Å)	10.2012 (10), 15.242 (2), 20.3073 (10)
β (°)	100.801 (2)
V (Å³)	3101.7 (5)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	3.38
Crystal size (mm)	0.42 × 0.28 × 0.22

Data collection
Diffractometer	Bruker APEXII CCD diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2001)
T_min, T_max	0.300, 0.475
No. of measured, independent and observed [I > 2σ(I)] reflections	14403, 5390, 4416
R_int	0.034
(sin θ/λ)_max (Å⁻¹)	0.597

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.041, 0.109, 1.10
No. of reflections	5390
No. of parameters	343
No. of restraints	72
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.87, −0.87

Computer programs: APEX2 (Bruker, 2004), SAINT-Plus (Bruker, 2001), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).