(4′-All­yloxy-2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)(dibenzoyl­methanido-κ2O,O′)bis­(nitrato-κ2O,O′)neodymium(III) acetonitrile solvate

Mei, Q.; Tong, B.

doi:10.1107/S160053680905185X

(4′-Allyloxy-2,2′:6′,2′′-terpyridine-κ³N,N′,N′′)(dibenzoylmethanido-κ²O,O′)bis(nitrato-κ²O,O′)neodymium(III) acetonitrile solvate

The title complex, [Nd(C₁₅H₁₁O₂)(NO₃)₂(C₁₈H₁₅N₃O)]·CH₃CN or [Nd(altpy)(dbm)(NO₃)₂]·CH₃CN (altpy = 4′-allyloxy-2,2′:6′,2′′-terpyridine, dbm = dibenzoylmethanide anion), has been synthesized from 4′-allyloxy-2,2′:6′,2′′-terpyridine, dibenzoylmethanate and neodymium nitrate. The Nd³⁺ atom is nine-coordinated by two O atoms from the bidentate dbm ligand, three N atoms from the tridentate altpy ligand and four O atoms from two nitrate anions that act as bidentate ligands and occupy mutually trans sites in a distorted monocapped square-antiprismatic geometry.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680905185X/sj2697sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S160053680905185X/sj2697Isup2.hkl Contains datablock I

CCDC reference: 766647

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Key indicators

Single-crystal X-ray study
T = 569 K
Mean (C-C) = 0.005 Å
R factor = 0.029
wR factor = 0.069
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O6     --  N4      ..       6.36 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Nd1    --  O5      ..       6.39 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Nd1    --  O6      ..       6.49 su
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C34

Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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

Lanthanide complexes are often used as shift reagents to probe metal-binding sites in solutions (Su et al., 1999) and they are also used in functional materials (Sutter et al., 1998) or catalysts (Aspinall et al., 1998). The ability of these elements to adopt coordination numbers from six to twelve provides a rich and variable structural chemistry. In the title compound, [Nd(altpy)(dbm)(NO₃)₂].CH₃CN(altpy=4'-allyloxy-2, 2':6', 2''-terpyridine, dbm=dibenzoylmethanate), each Nd(III) atom is in a nine coordinate environment comprising two oxygen atoms from the bidentate dbm ligand, three nitrogen atoms from the tridentate altpy ligand and four oxygen atoms from two tertiary nitrate anions that act as bidentate ligands an occupy mutually trans sites in the coordination polyhedron. The coordination polyhedron is a distorted monocapped square antiprism. The Nd—O distances lie in two groups, those to the beta-diketone oxygen atoms in the range 2.343 (2)–2.354 (2) Å and those to nitrate O atoms in the range 2.550 (3)–2.573 (3) Å. These are comparable to those [2.485 (19), 2.600 (15) Å] in the nine-coordinate complex [Nd₂(O₂CMe)₄(NO₃)₂(phen)₂] (phen=1,10-phenanthroline) which also contains bidentate chelating nitrate anions (Niu et al., 1997). The O—Nd—O angle (73.64 (8) °) of the beta-diketonate ligand is somewhat higher as compared to those found in the neodymium tris(beta-diketonates) type of complexes (Chen et al., 1998). The average Nd—N distance (2.595 (3) Å) is slightly longer than that in the nine-coordinate complex [Eu(terpy)(NO₃)₃^-(H₂O)] (2.554 Å)(Cotton et al. (2003)).The geometrical parameters of the [NO₃]^- anions in the title complex are as expected with normal distances and angles, comparable to those reported by Hunter et al., (2007) for a complex also containing bidentate chelating nitrate anions

Related literature top

For the use of lanthanide complexes as shift reagents, functional materials and as catalysts, see: Su et al. (1999); Sutter et al. (1998); Aspinall et al. (1998). For related structures, see: Niu et al. (1997); Chen et al. (1998); Cotton et al. (2003); Hunter et al. (2007). Scheme - show solvate

Experimental top

The title compound was obtained by refluxing neodymium nitrate, 4'-allyloxy-2, 2':6',2''-terpyridine and dibenzoylmethanate in ethanol to give the title compound as a blue precipitate in 78% yield. Recrystallization from ethanol and acetonitrile (1:1) gave blue block-like crystals suitable for an X-ray diffraction determination. Anal.Calcd. for C₃₅H₃₀N₆NdO₉: C, 51.03, H, 3.64, N, 10.21%. Found:C, 51.10, H, 3.67, N, 10.12%.

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); 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 molecular structure of (I), with atom labels and 30% probability displacement ellipsoids for non-H atoms.

(4'-Allyloxy-2,2':6',2''-terpyridine-κ³N,N',N'') (dibenzoylmethanido-κ²O,O')bis(nitrato-κ²O,O') neodymium(III) acetonitrile solvate top

Crystal data top

[Nd(C₁₅H₁₁O₂)(NO₃)₂(C₁₈H₁₅N₃O)]·C₂H₃N	F(000) = 1652
M_r = 821.88	D_x = 1.632 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 4901 reflections
a = 13.3711 (16) Å	θ = 2.2–27.1°
b = 16.1009 (19) Å	µ = 1.62 mm⁻¹
c = 15.9490 (19) Å	T = 569 K
β = 103.040 (2)°	Block, blue
V = 3345.1 (7) Å³	0.41 × 0.36 × 0.25 mm
Z = 4

Data collection top

Bruker SMART CCD area-detector diffractometer	6565 independent reflections
Radiation source: fine-focus sealed tube	5101 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.000
ϕ and ω scans	θ_max = 26.0°, θ_min = 1.8°
Absorption correction: multi-scan SADABS (Bruker, 1997)	h = −16→16
T_min = 0.557, T_max = 0.688	k = 0→19
6565 measured reflections	l = 0→19

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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.069	H-atom parameters constrained
S = 1.09	w = 1/[σ²(F_o²) + (0.0298P)² + 2.1769P] where P = (F_o² + 2F_c²)/3
6565 reflections	(Δ/σ)_max = 0.002
461 parameters	Δρ_max = 0.91 e Å⁻³
0 restraints	Δρ_min = −0.46 e Å⁻³

Crystal data top

[Nd(C₁₅H₁₁O₂)(NO₃)₂(C₁₈H₁₅N₃O)]·C₂H₃N	V = 3345.1 (7) Å³
M_r = 821.88	Z = 4
Monoclinic, P2₁/n	Mo Kα radiation
a = 13.3711 (16) Å	µ = 1.62 mm⁻¹
b = 16.1009 (19) Å	T = 569 K
c = 15.9490 (19) Å	0.41 × 0.36 × 0.25 mm
β = 103.040 (2)°

Data collection top

Bruker SMART CCD area-detector diffractometer	6565 independent reflections
Absorption correction: multi-scan SADABS (Bruker, 1997)	5101 reflections with I > 2σ(I)
T_min = 0.557, T_max = 0.688	R_int = 0.000
6565 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.029	0 restraints
wR(F²) = 0.069	H-atom parameters constrained
S = 1.09	Δρ_max = 0.91 e Å⁻³
6565 reflections	Δρ_min = −0.46 e Å⁻³
461 parameters

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

	x	y	z	U_iso*/U_eq
Nd1	0.754510 (13)	0.201262 (9)	0.532547 (11)	0.02286 (6)
O1	0.65947 (18)	−0.20624 (13)	0.48248 (16)	0.0353 (6)
O2	0.66289 (17)	0.31699 (12)	0.56350 (14)	0.0284 (5)
O3	0.87760 (16)	0.30266 (12)	0.59043 (15)	0.0297 (5)
O4	0.7676 (2)	0.26540 (18)	0.28068 (18)	0.0557 (8)
O5	0.8192 (2)	0.18627 (14)	0.39321 (17)	0.0406 (6)
O6	0.73546 (19)	0.29852 (13)	0.40375 (16)	0.0359 (6)
O7	0.6621 (2)	0.11468 (16)	0.75275 (16)	0.0447 (7)
O8	0.78009 (18)	0.16492 (16)	0.69217 (15)	0.0381 (6)
O9	0.62830 (17)	0.14135 (14)	0.61564 (15)	0.0343 (6)
N1	0.91391 (19)	0.10513 (15)	0.57890 (17)	0.0253 (6)
N2	0.73078 (19)	0.04405 (15)	0.49459 (17)	0.0226 (6)
N3	0.5878 (2)	0.15850 (15)	0.42526 (17)	0.0272 (6)
N4	0.7744 (2)	0.25116 (18)	0.3572 (2)	0.0365 (7)
N5	0.6896 (2)	0.13977 (17)	0.68938 (19)	0.0307 (6)
C1	1.0065 (2)	0.1370 (2)	0.6148 (2)	0.0303 (8)
H1A	1.0126	0.1945	0.6190	0.036*
C2	1.0924 (3)	0.0903 (2)	0.6457 (2)	0.0316 (8)
H2A	1.1550	0.1154	0.6694	0.038*
C3	1.0836 (3)	0.0049 (2)	0.6407 (2)	0.0307 (8)
H3A	1.1403	−0.0289	0.6610	0.037*
C4	0.9891 (2)	−0.02924 (19)	0.6049 (2)	0.0292 (7)
H4A	0.9817	−0.0867	0.6015	0.035*
C5	0.9050 (2)	0.02128 (18)	0.57400 (19)	0.0217 (7)
C6	0.8018 (2)	−0.01195 (18)	0.53183 (19)	0.0221 (7)
C7	0.7835 (2)	−0.09649 (19)	0.5309 (2)	0.0266 (7)
H7A	0.8338	−0.1331	0.5590	0.032*
C8	0.6886 (3)	−0.12537 (18)	0.4872 (2)	0.0273 (7)
C9	0.6162 (2)	−0.06896 (19)	0.4457 (2)	0.0268 (7)
H9A	0.5529	−0.0873	0.4143	0.032*
C10	0.6386 (2)	0.01495 (18)	0.45141 (19)	0.0221 (7)
C11	0.5613 (2)	0.07775 (19)	0.4104 (2)	0.0241 (7)
C12	0.4668 (2)	0.0560 (2)	0.3595 (2)	0.0306 (8)
H12A	0.4500	0.0003	0.3488	0.037*
C13	0.3977 (3)	0.1170 (2)	0.3246 (2)	0.0345 (8)
H13A	0.3332	0.1029	0.2918	0.041*
C14	0.4251 (3)	0.1991 (2)	0.3389 (2)	0.0344 (8)
H14A	0.3804	0.2414	0.3148	0.041*
C15	0.5201 (2)	0.2169 (2)	0.3894 (2)	0.0312 (8)
H15A	0.5385	0.2724	0.3994	0.037*
C16	0.7296 (3)	−0.2675 (2)	0.5289 (2)	0.0360 (9)
H16A	0.6917	−0.3175	0.5357	0.043*
H16B	0.7602	−0.2464	0.5859	0.043*
C17	0.8127 (3)	−0.2887 (2)	0.4840 (3)	0.0404 (9)
H17A	0.7947	−0.2985	0.4251	0.048*
C18	0.9096 (3)	−0.2942 (2)	0.5230 (3)	0.0482 (10)
H18A	0.9297	−0.2846	0.5819	0.058*
H18B	0.9583	−0.3076	0.4919	0.058*
C19	0.4968 (2)	0.4175 (2)	0.5694 (2)	0.0303 (8)
H19A	0.4850	0.3694	0.5364	0.036*
C20	0.4149 (3)	0.4633 (2)	0.5825 (2)	0.0348 (8)
H20A	0.3482	0.4463	0.5579	0.042*
C21	0.4313 (3)	0.5348 (2)	0.6323 (2)	0.0354 (8)
H21A	0.3761	0.5662	0.6407	0.042*
C22	0.5302 (3)	0.5587 (2)	0.6692 (2)	0.0330 (8)
H22A	0.5415	0.6058	0.7038	0.040*
C23	0.6124 (3)	0.5138 (2)	0.6556 (2)	0.0308 (8)
H23A	0.6787	0.5312	0.6806	0.037*
C24	0.5976 (2)	0.44244 (19)	0.6050 (2)	0.0251 (7)
C25	0.6845 (2)	0.39060 (19)	0.5897 (2)	0.0253 (7)
C26	0.7840 (2)	0.4243 (2)	0.6058 (2)	0.0285 (7)
H26	0.7904	0.4809	0.6174	0.034*
C27	0.8732 (2)	0.38068 (19)	0.6059 (2)	0.0256 (7)
C28	0.9738 (2)	0.4246 (2)	0.6312 (2)	0.0281 (7)
C29	0.9844 (3)	0.5074 (2)	0.6094 (3)	0.0413 (9)
H29A	0.9280	0.5365	0.5785	0.050*
C30	1.0788 (3)	0.5464 (2)	0.6338 (3)	0.0544 (12)
H30A	1.0857	0.6012	0.6176	0.065*
C31	1.1621 (3)	0.5051 (2)	0.6814 (3)	0.0474 (10)
H31A	1.2248	0.5323	0.6985	0.057*
C32	1.1530 (3)	0.4234 (2)	0.7041 (2)	0.0378 (9)
H32A	1.2093	0.3953	0.7368	0.045*
C33	1.0595 (2)	0.3832 (2)	0.6780 (2)	0.0304 (8)
H33A	1.0540	0.3276	0.6919	0.036*
N6	0.6450 (3)	0.3229 (2)	0.7792 (2)	0.0617 (10)
C34	0.5672 (3)	0.2950 (2)	0.7485 (2)	0.0437 (9)
C35	0.4712 (3)	0.2565 (3)	0.7093 (3)	0.0672 (14)
H35A	0.4633	0.2553	0.6480	0.101*
H35B	0.4159	0.2876	0.7233	0.101*
H35C	0.4701	0.2007	0.7305	0.101*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.01860 (9)	0.01540 (8)	0.03276 (10)	−0.00015 (7)	0.00199 (7)	−0.00221 (8)
O1	0.0337 (13)	0.0161 (11)	0.0516 (15)	−0.0058 (10)	0.0004 (11)	−0.0030 (11)
O2	0.0249 (12)	0.0218 (11)	0.0377 (13)	0.0013 (9)	0.0056 (10)	−0.0055 (10)
O3	0.0175 (11)	0.0207 (11)	0.0493 (14)	−0.0011 (9)	0.0042 (10)	−0.0045 (11)
O4	0.077 (2)	0.0503 (17)	0.0436 (17)	0.0050 (16)	0.0222 (16)	0.0098 (14)
O5	0.0416 (15)	0.0335 (14)	0.0478 (15)	0.0110 (11)	0.0128 (12)	0.0039 (12)
O6	0.0406 (14)	0.0231 (11)	0.0472 (14)	0.0069 (11)	0.0168 (12)	0.0005 (11)
O7	0.0451 (16)	0.0499 (16)	0.0405 (15)	0.0039 (13)	0.0128 (13)	0.0123 (13)
O8	0.0231 (13)	0.0509 (15)	0.0372 (14)	−0.0033 (12)	−0.0001 (11)	0.0041 (12)
O9	0.0273 (13)	0.0358 (13)	0.0363 (14)	−0.0086 (11)	0.0000 (11)	−0.0002 (11)
N1	0.0224 (14)	0.0195 (13)	0.0330 (15)	−0.0005 (11)	0.0038 (12)	−0.0016 (12)
N2	0.0212 (14)	0.0163 (12)	0.0287 (14)	−0.0015 (11)	0.0022 (11)	−0.0001 (11)
N3	0.0249 (15)	0.0216 (14)	0.0329 (16)	0.0029 (12)	0.0022 (12)	0.0002 (12)
N4	0.0354 (18)	0.0287 (17)	0.046 (2)	−0.0041 (14)	0.0112 (15)	0.0031 (14)
N5	0.0266 (16)	0.0260 (14)	0.0378 (18)	0.0053 (12)	0.0035 (14)	0.0025 (13)
C1	0.0252 (18)	0.0207 (16)	0.043 (2)	−0.0014 (14)	0.0024 (16)	−0.0021 (15)
C2	0.0236 (18)	0.0329 (18)	0.0362 (19)	−0.0023 (15)	0.0023 (15)	−0.0035 (16)
C3	0.0244 (18)	0.0315 (18)	0.0323 (19)	0.0083 (15)	−0.0019 (15)	0.0017 (15)
C4	0.0295 (19)	0.0203 (16)	0.0364 (19)	0.0010 (14)	0.0045 (15)	0.0007 (14)
C5	0.0232 (17)	0.0187 (15)	0.0232 (16)	−0.0002 (13)	0.0051 (13)	−0.0002 (13)
C6	0.0171 (16)	0.0218 (15)	0.0276 (17)	0.0012 (13)	0.0052 (13)	−0.0031 (13)
C7	0.0253 (17)	0.0203 (15)	0.0325 (18)	0.0027 (13)	0.0030 (15)	−0.0014 (14)
C8	0.0304 (18)	0.0180 (15)	0.0339 (19)	−0.0020 (14)	0.0081 (15)	−0.0037 (14)
C9	0.0204 (17)	0.0250 (16)	0.0330 (18)	−0.0030 (13)	0.0016 (14)	−0.0031 (14)
C10	0.0201 (16)	0.0207 (15)	0.0248 (16)	−0.0021 (13)	0.0035 (13)	−0.0019 (13)
C11	0.0224 (17)	0.0255 (16)	0.0238 (16)	−0.0017 (13)	0.0043 (13)	−0.0025 (13)
C12	0.0250 (18)	0.0301 (17)	0.0347 (19)	−0.0038 (15)	0.0026 (15)	0.0000 (15)
C13	0.0221 (18)	0.046 (2)	0.0308 (19)	0.0003 (16)	−0.0043 (15)	0.0022 (16)
C14	0.0306 (19)	0.0372 (19)	0.0336 (19)	0.0076 (17)	0.0037 (15)	0.0069 (17)
C15	0.0269 (18)	0.0276 (18)	0.0360 (19)	0.0026 (14)	0.0009 (15)	0.0003 (14)
C16	0.038 (2)	0.0177 (15)	0.050 (2)	−0.0010 (15)	0.0051 (19)	0.0008 (16)
C17	0.050 (2)	0.0289 (19)	0.039 (2)	0.0042 (17)	0.0052 (18)	−0.0038 (16)
C18	0.055 (3)	0.040 (2)	0.053 (2)	0.016 (2)	0.017 (2)	0.001 (2)
C19	0.0275 (18)	0.0242 (17)	0.039 (2)	−0.0009 (14)	0.0061 (15)	−0.0052 (15)
C20	0.0235 (18)	0.0361 (19)	0.045 (2)	0.0012 (15)	0.0073 (16)	−0.0022 (17)
C21	0.035 (2)	0.0285 (18)	0.046 (2)	0.0088 (16)	0.0145 (17)	0.0014 (16)
C22	0.037 (2)	0.0238 (17)	0.038 (2)	0.0009 (15)	0.0098 (17)	−0.0066 (15)
C23	0.0261 (18)	0.0256 (17)	0.039 (2)	0.0000 (14)	0.0037 (15)	−0.0037 (15)
C24	0.0260 (17)	0.0242 (16)	0.0257 (17)	0.0034 (14)	0.0072 (14)	0.0007 (13)
C25	0.0266 (17)	0.0226 (16)	0.0252 (17)	−0.0001 (14)	0.0024 (14)	0.0010 (13)
C26	0.0213 (17)	0.0234 (16)	0.038 (2)	−0.0002 (14)	0.0012 (15)	0.0002 (14)
C27	0.0235 (17)	0.0231 (16)	0.0272 (17)	−0.0022 (13)	−0.0003 (14)	−0.0014 (13)
C28	0.0228 (17)	0.0262 (17)	0.0346 (19)	−0.0028 (14)	0.0050 (15)	−0.0073 (14)
C29	0.027 (2)	0.0290 (18)	0.062 (3)	−0.0025 (16)	−0.0009 (18)	0.0064 (18)
C30	0.040 (2)	0.033 (2)	0.085 (3)	−0.0126 (18)	0.003 (2)	0.007 (2)
C31	0.026 (2)	0.045 (2)	0.068 (3)	−0.0131 (18)	0.0032 (19)	−0.003 (2)
C32	0.0223 (18)	0.041 (2)	0.046 (2)	0.0005 (16)	0.0007 (16)	−0.0059 (18)
C33	0.0257 (18)	0.0282 (17)	0.0362 (19)	−0.0008 (14)	0.0048 (15)	−0.0040 (15)
N6	0.067 (3)	0.061 (2)	0.047 (2)	−0.009 (2)	−0.007 (2)	0.0015 (18)
C34	0.050 (3)	0.047 (2)	0.033 (2)	0.006 (2)	0.0069 (19)	0.0003 (19)
C35	0.044 (3)	0.080 (4)	0.074 (3)	−0.006 (3)	0.006 (3)	0.007 (3)

Geometric parameters (Å, º) top

Nd1—O2	2.343 (2)	C12—H12A	0.9300
Nd1—O3	2.354 (2)	C13—C14	1.377 (5)
Nd1—O6	2.550 (2)	C13—H13A	0.9300
Nd1—O9	2.558 (2)	C14—C15	1.373 (5)
Nd1—O8	2.559 (2)	C14—H14A	0.9300
Nd1—O5	2.571 (3)	C15—H15A	0.9300
Nd1—N3	2.578 (3)	C16—C17	1.491 (5)
Nd1—N1	2.603 (2)	C16—H16A	0.9700
Nd1—N2	2.605 (2)	C16—H16B	0.9700
Nd1—N4	2.979 (3)	C17—C18	1.307 (5)
Nd1—N5	2.995 (3)	C17—H17A	0.9300
O1—C8	1.356 (3)	C18—H18A	0.9300
O1—C16	1.445 (4)	C18—H18B	0.9300
O2—C25	1.268 (4)	C19—C20	1.374 (5)
O3—C27	1.284 (4)	C19—C24	1.398 (4)
O4—N4	1.224 (4)	C19—H19A	0.9300
O5—N4	1.275 (4)	C20—C21	1.388 (5)
O6—N4	1.257 (4)	C20—H20A	0.9300
O7—N5	1.220 (3)	C21—C22	1.375 (5)
O8—N5	1.267 (3)	C21—H21A	0.9300
O9—N5	1.273 (3)	C22—C23	1.373 (5)
N1—C1	1.343 (4)	C22—H22A	0.9300
N1—C5	1.356 (4)	C23—C24	1.392 (4)
N2—C6	1.347 (4)	C23—H23A	0.9300
N2—C10	1.353 (4)	C24—C25	1.495 (4)
N3—C15	1.341 (4)	C25—C26	1.405 (4)
N3—C11	1.355 (4)	C26—C27	1.384 (4)
C1—C2	1.368 (4)	C26—H26	0.9300
C1—H1A	0.9300	C27—C28	1.493 (4)
C2—C3	1.382 (5)	C28—C33	1.388 (5)
C2—H2A	0.9300	C28—C29	1.392 (5)
C3—C4	1.377 (4)	C29—C30	1.384 (5)
C3—H3A	0.9300	C29—H29A	0.9300
C4—C5	1.386 (4)	C30—C31	1.371 (5)
C4—H4A	0.9300	C30—H30A	0.9300
C5—C6	1.491 (4)	C31—C32	1.377 (5)
C6—C7	1.383 (4)	C31—H31A	0.9300
C7—C8	1.383 (4)	C32—C33	1.386 (5)
C7—H7A	0.9300	C32—H32A	0.9300
C8—C9	1.382 (4)	C33—H33A	0.9300
C9—C10	1.382 (4)	N6—C34	1.138 (5)
C9—H9A	0.9300	C34—C35	1.436 (6)
C10—C11	1.488 (4)	C35—H35A	0.9600
C11—C12	1.384 (4)	C35—H35B	0.9600
C12—C13	1.377 (5)	C35—H35C	0.9600

O2—Nd1—O3	73.64 (7)	N1—C5—C6	116.3 (3)
O2—Nd1—O6	73.70 (7)	C4—C5—C6	123.0 (3)
O3—Nd1—O6	79.86 (8)	N2—C6—C7	123.3 (3)
O2—Nd1—O9	75.72 (7)	N2—C6—C5	116.6 (3)
O3—Nd1—O9	122.89 (8)	C7—C6—C5	120.1 (3)
O6—Nd1—O9	133.74 (8)	C6—C7—C8	118.5 (3)
O2—Nd1—O8	86.05 (8)	C6—C7—H7A	120.8
O3—Nd1—O8	81.01 (8)	C8—C7—H7A	120.8
O6—Nd1—O8	155.32 (8)	O1—C8—C9	116.3 (3)
O9—Nd1—O8	49.77 (7)	O1—C8—C7	124.7 (3)
O2—Nd1—O5	123.40 (8)	C9—C8—C7	119.0 (3)
O3—Nd1—O5	93.58 (8)	C10—C9—C8	119.5 (3)
O6—Nd1—O5	49.70 (7)	C10—C9—H9A	120.2
O9—Nd1—O5	143.33 (8)	C8—C9—H9A	120.2
O8—Nd1—O5	147.45 (8)	N2—C10—C9	122.1 (3)
O2—Nd1—N3	86.42 (8)	N2—C10—C11	116.8 (3)
O3—Nd1—N3	150.31 (8)	C9—C10—C11	121.1 (3)
O6—Nd1—N3	73.44 (8)	N3—C11—C12	121.0 (3)
O9—Nd1—N3	70.77 (8)	N3—C11—C10	116.5 (3)
O8—Nd1—N3	120.05 (8)	C12—C11—C10	122.5 (3)
O5—Nd1—N3	79.05 (8)	C13—C12—C11	119.8 (3)
O2—Nd1—N1	147.86 (8)	C13—C12—H12A	120.1
O3—Nd1—N1	81.13 (8)	C11—C12—H12A	120.1
O6—Nd1—N1	121.37 (8)	C14—C13—C12	119.3 (3)
O9—Nd1—N1	102.84 (8)	C14—C13—H13A	120.4
O8—Nd1—N1	70.39 (8)	C12—C13—H13A	120.4
O5—Nd1—N1	77.07 (8)	C15—C14—C13	118.3 (3)
N3—Nd1—N1	124.02 (8)	C15—C14—H14A	120.8
O2—Nd1—N2	141.22 (8)	C13—C14—H14A	120.8
O3—Nd1—N2	143.39 (7)	N3—C15—C14	123.4 (3)
O6—Nd1—N2	115.13 (8)	N3—C15—H15A	118.3
O9—Nd1—N2	72.18 (8)	C14—C15—H15A	118.3
O8—Nd1—N2	89.48 (8)	O1—C16—C17	112.2 (3)
O5—Nd1—N2	75.82 (8)	O1—C16—H16A	109.2
N3—Nd1—N2	62.91 (8)	C17—C16—H16A	109.2
N1—Nd1—N2	62.43 (8)	O1—C16—H16B	109.2
O2—Nd1—N4	98.34 (8)	C17—C16—H16B	109.2
O3—Nd1—N4	88.77 (8)	H16A—C16—H16B	107.9
O6—Nd1—N4	24.74 (7)	C18—C17—C16	123.5 (4)
O9—Nd1—N4	142.86 (8)	C18—C17—H17A	118.2
O8—Nd1—N4	167.30 (8)	C16—C17—H17A	118.2
O5—Nd1—N4	25.20 (7)	C17—C18—H18A	120.0
N3—Nd1—N4	72.29 (8)	C17—C18—H18B	120.0
N1—Nd1—N4	100.72 (8)	H18A—C18—H18B	120.0
N2—Nd1—N4	94.35 (8)	C20—C19—C24	120.9 (3)
O2—Nd1—N5	79.81 (7)	C20—C19—H19A	119.6
O3—Nd1—N5	102.15 (8)	C24—C19—H19A	119.6
O6—Nd1—N5	151.74 (7)	C19—C20—C21	120.2 (3)
O9—Nd1—N5	24.95 (7)	C19—C20—H20A	119.9
O8—Nd1—N5	24.82 (7)	C21—C20—H20A	119.9
O5—Nd1—N5	155.25 (7)	C22—C21—C20	119.3 (3)
N3—Nd1—N5	95.51 (8)	C22—C21—H21A	120.3
N1—Nd1—N5	86.52 (8)	C20—C21—H21A	120.3
N2—Nd1—N5	80.20 (8)	C23—C22—C21	120.8 (3)
N4—Nd1—N5	167.79 (8)	C23—C22—H22A	119.6
C8—O1—C16	118.8 (3)	C21—C22—H22A	119.6
C25—O2—Nd1	136.2 (2)	C22—C23—C24	120.8 (3)
C27—O3—Nd1	134.1 (2)	C22—C23—H23A	119.6
N4—O5—Nd1	95.62 (19)	C24—C23—H23A	119.6
N4—O6—Nd1	97.14 (18)	C23—C24—C19	118.0 (3)
N5—O8—Nd1	97.23 (18)	C23—C24—C25	122.8 (3)
N5—O9—Nd1	97.11 (18)	C19—C24—C25	119.2 (3)
C1—N1—C5	117.8 (3)	O2—C25—C26	123.8 (3)
C1—N1—Nd1	120.7 (2)	O2—C25—C24	116.6 (3)
C5—N1—Nd1	121.33 (19)	C26—C25—C24	119.6 (3)
C6—N2—C10	117.6 (3)	C27—C26—C25	125.8 (3)
C6—N2—Nd1	120.74 (19)	C27—C26—H26	117.1
C10—N2—Nd1	120.26 (19)	C25—C26—H26	117.1
C15—N3—C11	118.3 (3)	O3—C27—C26	125.0 (3)
C15—N3—Nd1	119.7 (2)	O3—C27—C28	116.0 (3)
C11—N3—Nd1	121.7 (2)	C26—C27—C28	118.9 (3)
O4—N4—O6	121.9 (3)	C33—C28—C29	118.4 (3)
O4—N4—O5	121.6 (3)	C33—C28—C27	120.1 (3)
O6—N4—O5	116.5 (3)	C29—C28—C27	121.5 (3)
O4—N4—Nd1	169.6 (2)	C30—C29—C28	120.2 (3)
O6—N4—Nd1	58.12 (16)	C30—C29—H29A	119.9
O5—N4—Nd1	59.18 (17)	C28—C29—H29A	119.9
O7—N5—O8	122.7 (3)	C31—C30—C29	120.7 (4)
O7—N5—O9	121.4 (3)	C31—C30—H30A	119.7
O8—N5—O9	115.9 (3)	C29—C30—H30A	119.7
O7—N5—Nd1	179.3 (2)	C30—C31—C32	120.0 (3)
O8—N5—Nd1	57.95 (16)	C30—C31—H31A	120.0
O9—N5—Nd1	57.94 (15)	C32—C31—H31A	120.0
N1—C1—C2	124.2 (3)	C31—C32—C33	119.6 (3)
N1—C1—H1A	117.9	C31—C32—H32A	120.2
C2—C1—H1A	117.9	C33—C32—H32A	120.2
C1—C2—C3	118.2 (3)	C32—C33—C28	121.1 (3)
C1—C2—H2A	120.9	C32—C33—H33A	119.4
C3—C2—H2A	120.9	C28—C33—H33A	119.4
C4—C3—C2	118.6 (3)	N6—C34—C35	177.6 (5)
C4—C3—H3A	120.7	C34—C35—H35A	109.5
C2—C3—H3A	120.7	C34—C35—H35B	109.5
C3—C4—C5	120.6 (3)	H35A—C35—H35B	109.5
C3—C4—H4A	119.7	C34—C35—H35C	109.5
C5—C4—H4A	119.7	H35A—C35—H35C	109.5
N1—C5—C4	120.7 (3)	H35B—C35—H35C	109.5

Experimental details

Crystal data
Chemical formula	[Nd(C₁₅H₁₁O₂)(NO₃)₂(C₁₈H₁₅N₃O)]·C₂H₃N
M_r	821.88
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	569
a, b, c (Å)	13.3711 (16), 16.1009 (19), 15.9490 (19)
β (°)	103.040 (2)
V (Å³)	3345.1 (7)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.62
Crystal size (mm)	0.41 × 0.36 × 0.25

Data collection
Diffractometer	Bruker SMART CCD area-detector diffractometer
Absorption correction	Multi-scan SADABS (Bruker, 1997)
T_min, T_max	0.557, 0.688
No. of measured, independent and observed [I > 2σ(I)] reflections	6565, 6565, 5101
R_int	0.000
(sin θ/λ)_max (Å⁻¹)	0.617

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.029, 0.069, 1.09
No. of reflections	6565
No. of parameters	461
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.91, −0.46

Computer programs: SMART (Bruker, 1997), SAINT (Bruker, 1997), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008), SHELXTL (Sheldrick, 2008.

Selected bond lengths (Å) top

Nd1—O2	2.343 (2)	Nd1—O5	2.571 (3)
Nd1—O3	2.354 (2)	Nd1—N3	2.578 (3)
Nd1—O6	2.550 (2)	Nd1—N1	2.603 (2)
Nd1—O9	2.558 (2)	Nd1—N2	2.605 (2)
Nd1—O8	2.559 (2)

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(4′-All­yloxy-2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)(dibenzoyl­methanido-κ2O,O′)bis­(nitrato-κ2O,O′)neodymium(III) acetonitrile solvate

Supporting information

Key indicators

checkCIF/PLATON results

(4′-Allyloxy-2,2′:6′,2′′-terpyridine-κ³N,N′,N′′)(dibenzoylmethanido-κ²O,O′)bis(nitrato-κ²O,O′)neodymium(III) acetonitrile solvate