Aqua­trinitrato[2,4,6-tris­(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate

Zhou, J.; Lu, G.-X.; Zhang, Y.-G.; Wei, D.-Y.

doi:10.1107/S1600536811014589

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 6| June 2011| Page m699

doi:10.1107/S1600536811014589

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Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate

Jin Zhou,^a Gan-Xiao Lu,^a Yan-Guang Zhang ^a and Dan-Yi Wei ^a ^*

^aState Key Laboratory Base of Novel Functional Materials and Preparation Science, Faculty of Materials Science and Chemical Engineering, Ningbo University, Ningbo, Zhejiang 315211, People's Republic of China
^*Correspondence e-mail: weidanyi786@163.com

(Received 10 April 2011; accepted 19 April 2011; online 7 May 2011)

In the title compound, [Nd(NO₃)₃(C₁₈H₁₂N₆)(H₂O)]·2H₂O, the Nd³⁺ ion is in a distorted bicapped square-antiprismatic geometry formed by three N atoms from the 2,4,6-tris(pyridin-2-yl)-1,3,5-triazine (TPTZ) ligand, six O atoms from the three nitrate anions and one O atom from the aqua ligand. The molecules are linked by O—H⋯O and O—H⋯N hydrogen bonds. Two types of π–π stacking interactions occur between the TPTZ ligands of adjacent complexes [centroid-to-centroid distances = 3.760 (4) and 3.870 (3) Å].

Related literature

For general background, see: Feng et al. (2010 ); Long et al. (2006 ).

Experimental

Crystal data

[Nd(NO₃)₃(C₁₈H₁₂N₆)(H₂O)]·2H₂O
M_r = 696.65
Triclinic, $[P \overline 1]$
a = 9.5799 (5) Å
b = 11.9688 (7) Å
c = 12.5711 (6) Å
α = 115.376 (5)°
β = 102.611 (4)°
γ = 94.659 (5)°
V = 1245.68 (11) Å³
Z = 2
Mo Kα radiation
μ = 2.17 mm⁻¹
T = 293 K
0.29 × 0.24 × 0.09 mm

Data collection

Rigaku R-AXIS RAPID diffractometer
Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ) T_min = 0.785, T_max = 1.000
9838 measured reflections
5928 independent reflections
5090 reflections with I > 2σ(I)
R_int = 0.026

Refinement

R[F² > 2σ(F²)] = 0.034
wR(F²) = 0.084
S = 1.09
5928 reflections
361 parameters
H-atom parameters constrained
Δρ_max = 1.62 e Å⁻³
Δρ_min = −0.98 e Å⁻³

Table 1
Selected bond lengths (Å)

Nd—O10	2.437 (3)
Nd—O1	2.502 (4)
Nd—O5	2.514 (3)
Nd—O8	2.514 (4)
Nd—O4	2.551 (4)
Nd—O7	2.564 (3)
Nd—N2	2.590 (3)
Nd—O2	2.615 (4)
Nd—N3	2.641 (4)
Nd—N1	2.659 (4)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O10—H10B⋯O5ⁱ	0.84	2.03	2.819 (5)	156
O10—H10A⋯O11	0.84	1.84	2.636 (7)	158
O11—H11B⋯O12ⁱⁱ	0.84	1.95	2.785 (8)	172
O11—H11A⋯O12ⁱⁱⁱ	0.84	2.04	2.876 (7)	175
O12—H12A⋯N6	0.84	1.99	2.788 (6)	159
O12—H12B⋯O3^iv	0.84	2.18	2.925 (7)	148
Symmetry codes: (i) -x+2, -y+2, -z+2; (ii) -x+1, -y+1, -z+1; (iii) x+1, y, z+1; (iv) -x+1, -y+2, -z+1.

Data collection: RAPID-AUTO (Rigaku, 1998 ); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPII (Johnson, 1976 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811014589/ff2007sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811014589/ff2007Isup2.hkl

checkCIF report

Comment top

Lanthanide complexes earned the interest due to the large coordination spheres, unique magnetic and fluorescence properties of lanthanide ions [Feng et al., 2010; Long et al., 2006]. Herein, the title compound was synthesized and its crystal structure is reported.

In the title compound, [Nd(C₁₈H₁₂N₆)(NO₃)₃(H₂O)].2H₂O (I), the Nd³⁺ ion is coordinated by three N atoms from TPTZ ligand, six O atoms from three nitrate anions and one O atoms from water molecules to form a distorted bicapped square-antiprismatic geometry (Fig. 1). The average bond lengths of Nd—O and Nd—N are 2.5290 (1) Å and 2.6309 (1) Å, respectively. The complexes are interlinked by O—H···O hydrogen bonds between coordinated water molecules and uncoordinated water molecules, O—H···N hydrogen bonds between N6 and lattice water molecules (Fig. 2), and two types of π–π stacking interactions are between the TPTZ ligand of adjacent complexes [centroid–centroid distances = 3.760 (4) Å, 3.870 (3) Å].

Related literature top

For general background, see: Feng et al. (2010); Long et al. (2006).

Experimental top

All reagents are commercially available and of analytical grade. NdNO₃.nH₂O 0.0661 g and TPTZ 0.0312 g (0.1 mmol) were dissolved in 10 ml DMF in beaker. The beaker were put into wide mouth bottle, in which were placed 10 ml of ethanol. The wide mouth bottle was sealed and standed at room temperature. The colorless crystal were obtained after several months.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO (Rigaku, 1998); data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. ORTEP plot of complex molecule of (I). Displacement ellipsoids are drawn at the 45% probability level. H atoms were omitted for clarity.
	Fig. 2. Crystal structure of (I). H atoms were omitted for clarity, hydrogen bonds are drawn as dashed line.

Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate top

Crystal data top

[Nd(NO₃)₃(C₁₈H₁₂N₆)(H₂O)]·2H₂O	Z = 2
M_r = 696.65	F(000) = 690
Triclinic, P1	D_x = 1.857 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.5799 (5) Å	Cell parameters from 5280 reflections
b = 11.9688 (7) Å	θ = 3.1–29.7°
c = 12.5711 (6) Å	µ = 2.17 mm⁻¹
α = 115.376 (5)°	T = 293 K
β = 102.611 (4)°	Plate, colourless
γ = 94.659 (5)°	0.29 × 0.24 × 0.09 mm
V = 1245.68 (11) Å³

Data collection top

Rigaku R-AXIS RAPID diffractometer	5928 independent reflections
Radiation source: fine-focus sealed tube	5090 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.026
ω scans	θ_max = 29.8°, θ_min = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −9→12
T_min = 0.785, T_max = 1.000	k = −15→14
9838 measured reflections	l = −15→16

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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.084	H-atom parameters constrained
S = 1.09	w = 1/[σ²(F_o²) + (0.0117P)² + 3.9883P] where P = (F_o² + 2F_c²)/3
5928 reflections	(Δ/σ)_max = 0.001
361 parameters	Δρ_max = 1.62 e Å⁻³
0 restraints	Δρ_min = −0.98 e Å⁻³

Crystal data top

[Nd(NO₃)₃(C₁₈H₁₂N₆)(H₂O)]·2H₂O	γ = 94.659 (5)°
M_r = 696.65	V = 1245.68 (11) Å³
Triclinic, P1	Z = 2
a = 9.5799 (5) Å	Mo Kα radiation
b = 11.9688 (7) Å	µ = 2.17 mm⁻¹
c = 12.5711 (6) Å	T = 293 K
α = 115.376 (5)°	0.29 × 0.24 × 0.09 mm
β = 102.611 (4)°

Data collection top

Rigaku R-AXIS RAPID diffractometer	5928 independent reflections
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	5090 reflections with I > 2σ(I)
T_min = 0.785, T_max = 1.000	R_int = 0.026
9838 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.034	0 restraints
wR(F²) = 0.084	H-atom parameters constrained
S = 1.09	Δρ_max = 1.62 e Å⁻³
5928 reflections	Δρ_min = −0.98 e Å⁻³
361 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 > 2sigma(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
Nd	0.76592 (3)	0.84166 (2)	0.73838 (2)	0.02711 (7)
N1	0.9322 (4)	0.7339 (4)	0.5944 (3)	0.0361 (9)
N2	0.6692 (4)	0.7758 (3)	0.5065 (3)	0.0279 (8)
N3	0.5257 (4)	0.9142 (3)	0.6656 (3)	0.0299 (8)
N4	0.4875 (4)	0.7688 (4)	0.3410 (3)	0.0337 (8)
N5	0.6974 (4)	0.6837 (4)	0.3067 (3)	0.0344 (9)
C15	0.6178 (6)	0.6582 (5)	0.0673 (4)	0.0430 (12)
H15A	0.7139	0.6562	0.1003	0.052*
N7	0.9674 (4)	1.0566 (4)	0.7547 (4)	0.0408 (10)
N8	0.7168 (4)	0.9971 (5)	0.9803 (4)	0.0427 (10)
N9	0.5837 (5)	0.5887 (4)	0.6550 (3)	0.0419 (10)
O1	0.8338 (4)	1.0220 (4)	0.6964 (3)	0.0500 (9)
O2	1.0163 (4)	0.9934 (4)	0.8075 (3)	0.0474 (9)
O3	1.0430 (5)	1.1464 (4)	0.7595 (5)	0.0786 (15)
O4	0.6517 (4)	0.8858 (4)	0.9142 (3)	0.0517 (9)
O5	0.8056 (4)	1.0388 (3)	0.9365 (3)	0.0440 (8)
O6	0.6986 (5)	1.0642 (4)	1.0778 (3)	0.0656 (12)
O7	0.5274 (4)	0.6821 (3)	0.6647 (3)	0.0491 (9)
O8	0.7219 (4)	0.6100 (3)	0.6787 (4)	0.0572 (10)
O9	0.5138 (5)	0.4864 (4)	0.6241 (4)	0.0674 (12)
O10	0.9433 (4)	0.7963 (3)	0.8783 (3)	0.0468 (9)
H10B	1.0087	0.8606	0.9257	0.070*
H10A	0.9328	0.7462	0.9079	0.070*
O11	0.9437 (6)	0.6039 (4)	0.9285 (5)	0.0938 (18)
H11B	0.9245	0.5247	0.8942	0.141*
H11A	0.9968	0.6244	0.9993	0.141*
O12	0.1290 (4)	0.6569 (4)	0.1647 (4)	0.0613 (11)
H12A	0.2151	0.6633	0.1599	0.092*
H12B	0.0989	0.7163	0.2138	0.092*
C1	1.0632 (5)	0.7158 (5)	0.6386 (5)	0.0428 (12)
H1	1.0989	0.7463	0.7230	0.051*
C2	1.1485 (6)	0.6540 (5)	0.5655 (5)	0.0500 (14)
H2	1.2382	0.6413	0.5999	0.060*
C3	1.0993 (6)	0.6118 (5)	0.4419 (5)	0.0497 (13)
H3	1.1555	0.5708	0.3910	0.060*
C4	0.9655 (6)	0.6307 (5)	0.3939 (5)	0.0447 (12)
H4	0.9298	0.6029	0.3099	0.054*
C5	0.8850 (5)	0.6915 (4)	0.4722 (4)	0.0306 (9)
C6	0.7427 (5)	0.7185 (4)	0.4261 (4)	0.0294 (9)
C7	0.5426 (5)	0.8000 (4)	0.4596 (4)	0.0290 (9)
C8	0.5690 (5)	0.7109 (4)	0.2688 (4)	0.0309 (9)
C9	0.4623 (5)	0.8728 (4)	0.5452 (4)	0.0292 (9)
C10	0.4532 (5)	0.9796 (5)	0.7425 (4)	0.0370 (11)
H10	0.4958	1.0104	0.8262	0.044*
C11	0.3170 (5)	1.0044 (5)	0.7047 (5)	0.0423 (12)
H11	0.2691	1.0489	0.7618	0.051*
C12	0.2550 (5)	0.9625 (5)	0.5825 (5)	0.0422 (12)
H12	0.1645	0.9788	0.5548	0.051*
C13	0.3288 (5)	0.8952 (5)	0.5006 (4)	0.0390 (11)
H13	0.2890	0.8656	0.4168	0.047*
C14	0.5196 (5)	0.6815 (4)	0.1374 (4)	0.0366 (11)
N6	0.3811 (5)	0.6860 (4)	0.0949 (4)	0.0445 (10)
C18	0.3380 (6)	0.6651 (6)	−0.0216 (5)	0.0534 (15)
H18	0.2412	0.6660	−0.0537	0.064*
C17	0.4276 (7)	0.6426 (6)	−0.0965 (5)	0.0608 (17)
H17	0.3928	0.6303	−0.1766	0.073*
C16	0.5698 (7)	0.6383 (6)	−0.0512 (5)	0.0530 (14)
H16	0.6328	0.6221	−0.1005	0.064*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd	0.02569 (12)	0.02828 (12)	0.02657 (12)	0.00553 (9)	0.00467 (8)	0.01311 (9)
N1	0.032 (2)	0.044 (2)	0.035 (2)	0.0142 (17)	0.0090 (16)	0.0199 (18)
N2	0.0273 (19)	0.0285 (19)	0.0259 (18)	0.0053 (15)	0.0061 (14)	0.0114 (15)
N3	0.0289 (19)	0.034 (2)	0.0307 (19)	0.0083 (16)	0.0105 (15)	0.0170 (16)
N4	0.033 (2)	0.038 (2)	0.029 (2)	0.0084 (17)	0.0063 (15)	0.0152 (17)
N5	0.037 (2)	0.037 (2)	0.029 (2)	0.0107 (17)	0.0102 (16)	0.0142 (17)
C15	0.044 (3)	0.050 (3)	0.036 (3)	0.006 (2)	0.016 (2)	0.019 (2)
N7	0.034 (2)	0.027 (2)	0.064 (3)	0.0037 (17)	0.021 (2)	0.020 (2)
N8	0.038 (2)	0.060 (3)	0.032 (2)	0.015 (2)	0.0082 (17)	0.023 (2)
N9	0.049 (3)	0.038 (2)	0.029 (2)	0.003 (2)	0.0071 (17)	0.0107 (18)
O1	0.043 (2)	0.051 (2)	0.059 (2)	−0.0021 (17)	−0.0011 (17)	0.0373 (19)
O2	0.0329 (19)	0.050 (2)	0.064 (2)	0.0122 (16)	0.0114 (16)	0.0313 (19)
O3	0.053 (3)	0.052 (3)	0.152 (5)	0.009 (2)	0.047 (3)	0.058 (3)
O4	0.049 (2)	0.054 (2)	0.052 (2)	0.0007 (19)	0.0158 (17)	0.025 (2)
O5	0.050 (2)	0.043 (2)	0.0332 (18)	−0.0009 (16)	0.0143 (15)	0.0129 (16)
O6	0.065 (3)	0.089 (3)	0.037 (2)	0.020 (2)	0.0236 (19)	0.020 (2)
O7	0.036 (2)	0.040 (2)	0.069 (3)	0.0028 (16)	0.0130 (17)	0.0248 (19)
O8	0.042 (2)	0.036 (2)	0.084 (3)	0.0082 (17)	0.0094 (19)	0.023 (2)
O9	0.087 (3)	0.035 (2)	0.063 (3)	−0.020 (2)	0.010 (2)	0.0170 (19)
O10	0.047 (2)	0.046 (2)	0.041 (2)	0.0050 (17)	−0.0052 (15)	0.0237 (17)
O11	0.115 (4)	0.056 (3)	0.091 (4)	−0.011 (3)	−0.029 (3)	0.049 (3)
O12	0.051 (2)	0.050 (2)	0.074 (3)	0.0105 (19)	0.019 (2)	0.020 (2)
C1	0.034 (3)	0.051 (3)	0.046 (3)	0.008 (2)	0.009 (2)	0.025 (2)
C2	0.032 (3)	0.059 (4)	0.069 (4)	0.018 (3)	0.014 (2)	0.037 (3)
C3	0.043 (3)	0.050 (3)	0.065 (4)	0.021 (3)	0.028 (3)	0.026 (3)
C4	0.041 (3)	0.049 (3)	0.045 (3)	0.019 (2)	0.019 (2)	0.017 (2)
C5	0.030 (2)	0.027 (2)	0.035 (2)	0.0055 (18)	0.0106 (18)	0.0146 (19)
C6	0.030 (2)	0.026 (2)	0.032 (2)	0.0041 (17)	0.0107 (17)	0.0129 (18)
C7	0.028 (2)	0.031 (2)	0.031 (2)	0.0068 (18)	0.0089 (17)	0.0178 (19)
C8	0.034 (2)	0.025 (2)	0.030 (2)	−0.0002 (18)	0.0083 (17)	0.0107 (18)
C9	0.027 (2)	0.030 (2)	0.032 (2)	0.0063 (17)	0.0074 (17)	0.0164 (19)
C10	0.038 (3)	0.040 (3)	0.036 (3)	0.011 (2)	0.014 (2)	0.018 (2)
C11	0.040 (3)	0.045 (3)	0.048 (3)	0.020 (2)	0.021 (2)	0.021 (2)
C12	0.032 (3)	0.051 (3)	0.049 (3)	0.019 (2)	0.012 (2)	0.027 (3)
C13	0.034 (3)	0.047 (3)	0.037 (3)	0.014 (2)	0.0076 (19)	0.020 (2)
C14	0.045 (3)	0.035 (3)	0.028 (2)	0.006 (2)	0.0084 (19)	0.013 (2)
N6	0.045 (3)	0.055 (3)	0.034 (2)	0.011 (2)	0.0089 (18)	0.022 (2)
C18	0.053 (3)	0.070 (4)	0.038 (3)	0.015 (3)	0.006 (2)	0.028 (3)
C17	0.076 (4)	0.081 (5)	0.032 (3)	0.023 (4)	0.015 (3)	0.030 (3)
C16	0.062 (4)	0.061 (4)	0.043 (3)	0.007 (3)	0.023 (3)	0.027 (3)

Geometric parameters (Å, º) top

Nd—O10	2.437 (3)	N9—O8	1.271 (5)
Nd—O1	2.502 (4)	O10—H10B	0.8399
Nd—O5	2.514 (3)	O10—H10A	0.8400
Nd—O8	2.514 (4)	O11—H11B	0.8400
Nd—O4	2.551 (4)	O11—H11A	0.8400
Nd—O7	2.564 (3)	O12—H12A	0.8405
Nd—N2	2.590 (3)	O12—H12B	0.8396
Nd—O2	2.615 (4)	C1—C2	1.380 (7)
Nd—N3	2.641 (4)	C1—H1	0.9300
Nd—N1	2.659 (4)	C2—C3	1.363 (8)
Nd—N8	2.975 (4)	C2—H2	0.9300
Nd—N9	2.989 (4)	C3—C4	1.373 (7)
N1—C1	1.332 (6)	C3—H3	0.9300
N1—C5	1.346 (6)	C4—C5	1.379 (6)
N2—C6	1.335 (5)	C4—H4	0.9300
N2—C7	1.338 (5)	C5—C6	1.478 (6)
N3—C10	1.328 (6)	C7—C9	1.475 (6)
N3—C9	1.346 (5)	C8—C14	1.486 (6)
N4—C8	1.331 (6)	C9—C13	1.376 (6)
N4—C7	1.337 (5)	C10—C11	1.389 (7)
N5—C6	1.328 (5)	C10—H10	0.9300
N5—C8	1.338 (6)	C11—C12	1.363 (7)
C15—C16	1.366 (7)	C11—H11	0.9300
C15—C14	1.390 (7)	C12—C13	1.382 (7)
C15—H15A	0.9300	C12—H12	0.9300
N7—O3	1.218 (5)	C13—H13	0.9300
N7—O2	1.259 (5)	C14—N6	1.332 (6)
N7—O1	1.261 (5)	N6—C18	1.336 (6)
N8—O6	1.204 (5)	C18—C17	1.367 (8)
N8—O4	1.243 (6)	C18—H18	0.9300
N8—O5	1.283 (5)	C17—C16	1.372 (8)
N9—O9	1.202 (5)	C17—H17	0.9300
N9—O7	1.251 (5)	C16—H16	0.9300

O10—Nd—O1	120.22 (12)	O3—N7—O1	121.3 (5)
O10—Nd—O5	79.00 (12)	O2—N7—O1	116.0 (4)
O1—Nd—O5	73.81 (12)	O3—N7—Nd	176.6 (4)
O10—Nd—O8	69.07 (12)	O2—N7—Nd	60.6 (2)
O1—Nd—O8	151.33 (13)	O1—N7—Nd	55.4 (2)
O5—Nd—O8	134.08 (13)	O6—N8—O4	124.0 (5)
O10—Nd—O4	77.59 (13)	O6—N8—O5	120.9 (5)
O1—Nd—O4	117.41 (13)	O4—N8—O5	115.1 (4)
O5—Nd—O4	49.78 (11)	O6—N8—Nd	177.5 (4)
O8—Nd—O4	90.63 (13)	O4—N8—Nd	58.3 (2)
O10—Nd—O7	107.37 (12)	O5—N8—Nd	56.8 (2)
O1—Nd—O7	132.39 (12)	O9—N9—O7	123.3 (5)
O5—Nd—O7	116.65 (12)	O9—N9—O8	122.2 (5)
O8—Nd—O7	49.34 (12)	O7—N9—O8	114.4 (4)
O4—Nd—O7	69.68 (12)	O9—N9—Nd	177.9 (4)
O10—Nd—N2	140.25 (12)	O7—N9—Nd	58.3 (2)
O1—Nd—N2	69.56 (11)	O8—N9—Nd	56.1 (2)
O5—Nd—N2	136.67 (11)	N7—O1—Nd	100.0 (3)
O8—Nd—N2	86.55 (13)	N7—O2—Nd	94.6 (3)
O4—Nd—N2	135.54 (12)	N8—O4—Nd	97.2 (3)
O7—Nd—N2	75.24 (12)	N8—O5—Nd	97.9 (3)
O10—Nd—O2	71.11 (12)	N9—O7—Nd	97.1 (3)
O1—Nd—O2	49.32 (11)	N9—O8—Nd	99.0 (3)
O5—Nd—O2	66.19 (11)	Nd—O10—H10B	110.4
O8—Nd—O2	127.57 (12)	Nd—O10—H10A	130.4
O4—Nd—O2	112.49 (12)	H10B—O10—H10A	112.7
O7—Nd—O2	176.68 (12)	H11B—O11—H11A	104.5
N2—Nd—O2	103.96 (11)	H12A—O12—H12B	123.0
O10—Nd—N3	155.50 (12)	N1—C1—C2	123.3 (5)
O1—Nd—N3	71.23 (11)	N1—C1—H1	118.4
O5—Nd—N3	84.52 (11)	C2—C1—H1	118.4
O8—Nd—N3	112.20 (12)	C3—C2—C1	119.0 (5)
O4—Nd—N3	77.94 (12)	C3—C2—H2	120.5
O7—Nd—N3	64.41 (12)	C1—C2—H2	120.5
N2—Nd—N3	62.49 (11)	C2—C3—C4	119.0 (5)
O2—Nd—N3	118.21 (11)	C2—C3—H3	120.5
O10—Nd—N1	80.40 (12)	C4—C3—H3	120.5
O1—Nd—N1	82.91 (13)	C3—C4—C5	118.9 (5)
O5—Nd—N1	134.92 (12)	C3—C4—H4	120.5
O8—Nd—N1	71.64 (13)	C5—C4—H4	120.5
O4—Nd—N1	155.61 (12)	N1—C5—C4	122.8 (4)
O7—Nd—N1	107.65 (12)	N1—C5—C6	115.9 (4)
N2—Nd—N1	61.87 (11)	C4—C5—C6	121.2 (4)
O2—Nd—N1	69.30 (12)	N5—C6—N2	124.7 (4)
N3—Nd—N1	123.80 (11)	N5—C6—C5	117.1 (4)
O10—Nd—N8	77.08 (12)	N2—C6—C5	118.2 (4)
O1—Nd—N8	96.09 (13)	N4—C7—N2	124.5 (4)
O5—Nd—N8	25.30 (11)	N4—C7—C9	117.4 (4)
O8—Nd—N8	112.58 (14)	N2—C7—C9	118.0 (4)
O4—Nd—N8	24.49 (12)	N4—C8—N5	124.9 (4)
O7—Nd—N8	92.81 (12)	N4—C8—C14	118.1 (4)
N2—Nd—N8	142.56 (11)	N5—C8—C14	116.9 (4)
O2—Nd—N8	89.72 (12)	N3—C9—C13	123.1 (4)
N3—Nd—N8	80.26 (11)	N3—C9—C7	116.9 (4)
N1—Nd—N8	153.26 (11)	C13—C9—C7	120.0 (4)
O10—Nd—N9	87.86 (12)	N3—C10—C11	123.6 (4)
O1—Nd—N9	149.12 (11)	N3—C10—H10	118.2
O5—Nd—N9	128.36 (11)	C11—C10—H10	118.2
O8—Nd—N9	24.82 (11)	C12—C11—C10	118.8 (4)
O4—Nd—N9	78.69 (12)	C12—C11—H11	120.6
O7—Nd—N9	24.53 (11)	C10—C11—H11	120.6
N2—Nd—N9	80.62 (11)	C11—C12—C13	118.8 (4)
O2—Nd—N9	152.39 (12)	C11—C12—H12	120.6
N3—Nd—N9	88.31 (12)	C13—C12—H12	120.6
N1—Nd—N9	90.18 (12)	C9—C13—C12	118.9 (4)
N8—Nd—N9	103.12 (12)	C9—C13—H13	120.6
C1—N1—C5	117.0 (4)	C12—C13—H13	120.6
C1—N1—Nd	121.9 (3)	N6—C14—C15	123.3 (4)
C5—N1—Nd	121.0 (3)	N6—C14—C8	116.3 (4)
C6—N2—C7	115.4 (4)	C15—C14—C8	120.3 (4)
C6—N2—Nd	122.8 (3)	C14—N6—C18	116.6 (4)
C7—N2—Nd	121.8 (3)	N6—C18—C17	124.0 (5)
C10—N3—C9	116.8 (4)	N6—C18—H18	118.0
C10—N3—Nd	122.5 (3)	C17—C18—H18	118.0
C9—N3—Nd	120.2 (3)	C18—C17—C16	118.6 (5)
C8—N4—C7	115.2 (4)	C18—C17—H17	120.7
C6—N5—C8	115.3 (4)	C16—C17—H17	120.7
C16—C15—C14	118.4 (5)	C15—C16—C17	119.2 (5)
C16—C15—H15A	120.8	C15—C16—H16	120.4
C14—C15—H15A	120.8	C17—C16—H16	120.4
O3—N7—O2	122.7 (5)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O10—H10B···O5ⁱ	0.84	2.03	2.819 (5)	156
O10—H10A···O11	0.84	1.84	2.636 (7)	158
O11—H11B···O12ⁱⁱ	0.84	1.95	2.785 (8)	172
O11—H11A···O12ⁱⁱⁱ	0.84	2.04	2.876 (7)	175
O12—H12A···N6	0.84	1.99	2.788 (6)	159
O12—H12B···O3^iv	0.84	2.18	2.925 (7)	148

Symmetry codes: (i) −x+2, −y+2, −z+2; (ii) −x+1, −y+1, −z+1; (iii) x+1, y, z+1; (iv) −x+1, −y+2, −z+1.

Experimental details

Crystal data
Chemical formula	[Nd(NO₃)₃(C₁₈H₁₂N₆)(H₂O)]·2H₂O
M_r	696.65
Crystal system, space group	Triclinic, P1
Temperature (K)	293
a, b, c (Å)	9.5799 (5), 11.9688 (7), 12.5711 (6)
α, β, γ (°)	115.376 (5), 102.611 (4), 94.659 (5)
V (Å³)	1245.68 (11)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	2.17
Crystal size (mm)	0.29 × 0.24 × 0.09

Data collection
Diffractometer	Rigaku R-AXIS RAPID diffractometer
Absorption correction	Multi-scan (ABSCOR; Higashi, 1995)
T_min, T_max	0.785, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	9838, 5928, 5090
R_int	0.026
(sin θ/λ)_max (Å⁻¹)	0.699

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.034, 0.084, 1.09
No. of reflections	5928
No. of parameters	361
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.62, −0.98

Computer programs: RAPID-AUTO (Rigaku, 1998), CrystalStructure (Rigaku/MSC, 2002), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEPII (Johnson, 1976).

Selected bond lengths (Å) top

Nd—O10	2.437 (3)	Nd—O7	2.564 (3)
Nd—O1	2.502 (4)	Nd—N2	2.590 (3)
Nd—O5	2.514 (3)	Nd—O2	2.615 (4)
Nd—O8	2.514 (4)	Nd—N3	2.641 (4)
Nd—O4	2.551 (4)	Nd—N1	2.659 (4)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O10—H10B···O5ⁱ	0.84	2.03	2.819 (5)	156
O10—H10A···O11	0.84	1.84	2.636 (7)	158
O11—H11B···O12ⁱⁱ	0.84	1.95	2.785 (8)	172
O11—H11A···O12ⁱⁱⁱ	0.84	2.04	2.876 (7)	175
O12—H12A···N6	0.84	1.99	2.788 (6)	159
O12—H12B···O3^iv	0.84	2.18	2.925 (7)	148

Symmetry codes: (i) −x+2, −y+2, −z+2; (ii) −x+1, −y+1, −z+1; (iii) x+1, y, z+1; (iv) −x+1, −y+2, −z+1.

Acknowledgements

This work was sponsored by the K. C. Wong Magna Fund of Ningbo University, the Ningbo Municipal Natural Science Foundation (grant No. 2010A610160) and the Subject Object (No. xk1070) of Ningbo University.

References

Feng, X., Zhao, J.-S., Liu, B., Wang, L.-Y., Ng, S., Zhang, G., Wang, J. G., Shi, X.-G. & Liu, Y.-Y. (2010). Cryst. Growth Des. 10, 1399–1408. CrossRef CAS Google Scholar
Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. Google Scholar
Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA. Google Scholar
Long, X.-L., Li, Y.-Z., Hu, H., Pan, Y., Bai, J.-F. & You, X.-Z. (2006). Cryst. Growth Des. 6, 1221–1226. Google Scholar
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan. Google Scholar
Rigaku/MSC (2002). Crystal Structure. Rigaku/MSC Inc., The Woodlands, Texas, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar

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Volume 67| Part 6| June 2011| Page m699

doi:10.1107/S1600536811014589

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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Aqua­trinitrato[2,4,6-tris­­(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

Acknowledgements

References

metal-organic compounds

Aquatrinitrato[2,4,6-tris(pyridin-2-yl)-1,3,5-triazine]neodymium(III) dihydrate