catena-Poly[[[triaqua­(nitrato-κ2O,O′)neodymium(III)]-bis­(μ2-pyridinium-4-carboxyl­ato-κ2O:O′)] bis­(perchlorate) monohydrate]

Pu, J.-Z.

doi:10.1107/S1600536808043997

metal-organic compounds

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ISSN: 2056-9890

Volume 65| Part 2| February 2009| Pages m146-m147

doi:10.1107/S1600536808043997

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catena-Poly[[[triaqua(nitrato-κ²O,O′)neodymium(III)]-bis(μ₂-pyridinium-4-carboxylato-κ²O:O′)] bis(perchlorate) monohydrate]

Jia-Zhi Pu ^a ^*

^aDepartment of Pharmacy, Zunyi Medical College, Zunyi, Guizhou 563003, People's Republic of China
^*Correspondence e-mail: pujz70@yahoo.com.cn

(Received 14 December 2008; accepted 26 December 2008; online 8 January 2009)

In the title compound, {[Nd(NO₃)(C₆H₅NO₂)₂(H₂O)₃](ClO₄)₂·H₂O}_n, the Nd^III atom is nine-coordinated by four O atoms from four pyridinium-4-carboxylate ligands, two O atoms from a chelating nitrate anion and three water molecules in a distorted tricapped trigonal–prismatic coordination geometry. Adjacent Nd atoms are linked by the bidentate pyridinium-4-carboxylate ligands into a chain running along the b axis. The chains are further connected by O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional network.

Related literature

For related structures, see: Liao et al. (2004 ); Wang et al. (2004 ).

Experimental

Crystal data

[Nd(NO₃)(C₆H₅NO₂)₂(H₂O)₃](ClO₄)₂·H₂O
M_r = 723.43
Triclinic, $[P \overline 1]$
a = 8.3962 (7) Å
b = 10.1119 (8) Å
c = 14.7229 (12) Å
α = 81.663 (1)°
β = 79.601 (1)°
γ = 71.334 (1)°
V = 1159.68 (16) Å³
Z = 2
Mo Kα radiation
μ = 2.57 mm⁻¹
T = 273 (2) K
0.32 × 0.26 × 0.20 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.459, T_max = 0.605
5967 measured reflections
4073 independent reflections
3923 reflections with I > 2σ(I)
R_int = 0.017

Refinement

R[F² > 2σ(F²)] = 0.029
wR(F²) = 0.077
S = 0.99
4073 reflections
334 parameters
12 restraints
H-atom parameters constrained
Δρ_max = 1.00 e Å⁻³
Δρ_min = −1.11 e Å⁻³

Table 1
Selected bond lengths (Å)

Nd1—O1	2.428 (3)
Nd1—O2ⁱ	2.392 (3)
Nd1—O3	2.446 (3)
Nd1—O4	2.571 (3)
Nd1—O5	2.651 (3)
Nd1—O7ⁱⁱ	2.390 (3)
Nd1—O1W	2.542 (3)
Nd1—O2W	2.567 (3)
Nd1—O3W	2.505 (3)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4W—H7W⋯O12	0.84	2.59	3.256 (11)	136
O4W—H8W⋯O5ⁱ	0.84	2.52	3.023 (8)	119
O4W—H8W⋯O8ⁱ	0.84	2.04	2.801 (9)	150
O3W—H5W⋯O12ⁱⁱ	0.84	2.11	2.945 (7)	170
O3W—H6W⋯O8	0.84	2.04	2.846 (8)	162
O2W—H3W⋯O1Wⁱⁱ	0.84	2.12	2.900 (5)	154
O2W—H4W⋯O4ⁱⁱⁱ	0.84	2.04	2.861 (4)	167
O1W—H2W⋯O4W	0.84	1.83	2.593 (7)	150
O1W—H1W⋯O6^iv	0.84	2.04	2.880 (5)	178
N2—H2A⋯O9ⁱⁱⁱ	0.86	2.51	3.045 (5)	121
N2—H2A⋯O13^v	0.86	2.48	3.033 (5)	123
N2—H2A⋯O10^vi	0.86	2.15	2.868 (5)	141
N1—H1⋯O13^vii	0.86	2.46	2.994 (6)	121
N1—H1⋯O9^viii	0.86	2.46	2.988 (6)	120
N1—H1⋯O14^ix	0.86	2.24	2.953 (6)	140
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) -x+1, -y, -z+1; (iii) -x+2, -y, -z+1; (iv) x-1, y, z; (v) -x+1, -y, -z+2; (vi) x, y-1, z+1; (vii) -x, -y+1, -z+1; (viii) -x+1, -y+1, -z; (ix) x, y+1, z-1.

Data collection: APEX2 (Bruker, 2007 ); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; 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.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808043997/hy2175sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536808043997/hy2175Isup2.hkl

checkCIF report

Comment top

In the structural investigation of isonicotinate complexes, it has been found that the isonicotinate functions as a multidentate ligand with versatile binding and coordination modes (Liao et al., 2004; Wang et al., 2004). In this paper, we report the crystal structure of the title compound, a new Nd^III complex resulted from the hydrothermal treatment of isonicotinic acid, Nd₂O₃ and a little nitric acid.

As depicted in Fig. 1, the asymmetric unit consists of one Nd^III atom, two pyridinium-4-carboxylate (Hint) ligands, one coordinated nitrate anion, three coordinated water molecules, two perchlorate anions and one uncoordinated water molecule. The Nd^III atom is nine-coordinated in a distorted tricapped trigonal prismatic coordination geometry, defined by four O atoms from four different Hint ligands, two O atoms from a nitrate anion and three water molecules (Table 1). The Hint ligands link the metal centres to form a polymeric chain (Fig. 2), in which the Nd^III atoms are separated by 5.586 (2) and 5.281 (3) Å. The chains are further self-assembled into a three-dimensional supramolecular network through O—H···O and N—H···O hydrogen bonds (Table 2 and Fig. 3).

Related literature top

For related structures, see: Liao et al. (2004); Wang et al. (2004).

Experimental top

A mixture of Nd₂O₃ (0.168 g, 0.5 mmol), isonicotinic acid (0.123 g, 1 mmol), HNO₃ (0.12 ml) and H₂O (10 ml) was placed in a 23 ml Teflon-lined reactor, which was heated to 433 K for 3 d and then cooled to room temperature at a rate of 10 K h^-1. The crystals obtained were washed with water and dried in air.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); 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, extended to show the Nd coordination. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity. [Symmetry codes: (i) 1 - x, 1 - y, 1 - z; (ii) 1 - x, -y, 1 - z.]
	Fig. 2. View of the polymeric chain. H atoms, perchlorate anions and uncoordinated water molecules are not shown for clarity.
	Fig. 3. A packing view of the title compound, showing hydrogen bonds (dashed lines).

catena-Poly[[[triaqua(nitrato-κ²O,O')neodymium(III)]- bis(µ₂-pyridinium-4-carboxylato-κ²O:O')] bis(perchlorate) monohydrate] top

Crystal data top

[Nd(NO₃)(C₆H₅NO₂)₂(H₂O)₃](ClO₄)₂·H₂O	Z = 2
M_r = 723.43	F(000) = 714
Triclinic, P1	D_x = 2.072 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.3962 (7) Å	Cell parameters from 8000 reflections
b = 10.1119 (8) Å	θ = 1.7–26.0°
c = 14.7229 (12) Å	µ = 2.57 mm⁻¹
α = 81.663 (1)°	T = 273 K
β = 79.601 (1)°	Block, colourless
γ = 71.334 (1)°	0.32 × 0.26 × 0.20 mm
V = 1159.68 (16) Å³

Data collection top

Bruker APEXII CCD diffractometer	4073 independent reflections
Radiation source: fine-focus sealed tube	3923 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.017
ϕ and ω scans	θ_max = 25.2°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→10
T_min = 0.459, T_max = 0.605	k = −11→12
5967 measured reflections	l = −16→17

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) = 0.077	H-atom parameters constrained
S = 0.99	w = 1/[σ²(F_o²) + (0.0448P)² + 3.0364P] where P = (F_o² + 2F_c²)/3
4073 reflections	(Δ/σ)_max = 0.001
334 parameters	Δρ_max = 1.00 e Å⁻³
12 restraints	Δρ_min = −1.11 e Å⁻³

Crystal data top

[Nd(NO₃)(C₆H₅NO₂)₂(H₂O)₃](ClO₄)₂·H₂O	γ = 71.334 (1)°
M_r = 723.43	V = 1159.68 (16) Å³
Triclinic, P1	Z = 2
a = 8.3962 (7) Å	Mo Kα radiation
b = 10.1119 (8) Å	µ = 2.57 mm⁻¹
c = 14.7229 (12) Å	T = 273 K
α = 81.663 (1)°	0.32 × 0.26 × 0.20 mm
β = 79.601 (1)°

Data collection top

Bruker APEXII CCD diffractometer	4073 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	3923 reflections with I > 2σ(I)
T_min = 0.459, T_max = 0.605	R_int = 0.017
5967 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.029	12 restraints
wR(F²) = 0.077	H-atom parameters constrained
S = 0.99	Δρ_max = 1.00 e Å⁻³
4073 reflections	Δρ_min = −1.11 e Å⁻³
334 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
C1	0.3296 (5)	0.6208 (4)	0.2806 (3)	0.0285 (8)
Cl1	0.75800 (16)	0.47280 (12)	0.09482 (8)	0.0430 (3)
N1	0.2205 (6)	0.7323 (4)	0.1159 (3)	0.0493 (11)
H1	0.1879	0.7654	0.0628	0.059*
Nd1	0.61497 (2)	0.219206 (19)	0.462773 (12)	0.02175 (9)
O1	0.4362 (4)	0.4217 (3)	0.3801 (2)	0.0329 (6)
C2	0.2041 (6)	0.5822 (5)	0.2522 (3)	0.0432 (11)
H2	0.1574	0.5168	0.2886	0.052*
Cl2	0.24041 (16)	0.02494 (12)	0.89509 (8)	0.0416 (3)
N2	0.7879 (5)	−0.2315 (4)	0.8926 (2)	0.0364 (8)
H2A	0.8157	−0.2643	0.9467	0.044*
O2	0.4255 (4)	0.6291 (3)	0.4190 (2)	0.0406 (7)
C3	0.1495 (7)	0.6428 (6)	0.1687 (4)	0.0557 (14)
H3	0.0624	0.6207	0.1494	0.067*
O3	0.6604 (4)	0.0616 (3)	0.6047 (2)	0.0374 (7)
C4	0.3394 (7)	0.7728 (5)	0.1414 (3)	0.0440 (11)
H4	0.3859	0.8362	0.1025	0.053*
N4	0.9277 (5)	0.3174 (4)	0.4383 (3)	0.0388 (9)
O4	0.9213 (4)	0.1992 (3)	0.4802 (3)	0.0451 (8)
C5	0.3937 (6)	0.7207 (5)	0.2256 (3)	0.0380 (10)
H5	0.4729	0.7523	0.2456	0.046*
O5	0.7969 (4)	0.3949 (3)	0.4069 (2)	0.0455 (8)
C6	0.4021 (5)	0.5516 (4)	0.3681 (3)	0.0247 (8)
O6	1.0567 (5)	0.3518 (5)	0.4292 (3)	0.0688 (12)
C7	0.6913 (5)	−0.1202 (4)	0.7252 (3)	0.0246 (8)
O7	0.5371 (4)	−0.1017 (3)	0.6025 (2)	0.0350 (7)
C8	0.8138 (6)	−0.0818 (5)	0.7579 (3)	0.0336 (9)
H8	0.8628	−0.0169	0.7227	0.040*
O8	0.8174 (13)	0.4411 (6)	0.1813 (4)	0.152 (4)
C9	0.8617 (6)	−0.1400 (5)	0.8421 (3)	0.0380 (10)
H9	0.9450	−0.1164	0.8643	0.046*
O9	0.8797 (5)	0.3853 (5)	0.0322 (3)	0.0626 (11)
C10	0.6734 (6)	−0.2736 (5)	0.8629 (3)	0.0376 (10)
H10	0.6267	−0.3387	0.8995	0.045*
O10	0.7386 (6)	0.6160 (4)	0.0700 (3)	0.0720 (13)
C11	0.6248 (6)	−0.2203 (4)	0.7777 (3)	0.0329 (9)
H11	0.5475	−0.2513	0.7553	0.039*
O11	0.6059 (8)	0.4456 (7)	0.1061 (8)	0.177 (5)
C12	0.6247 (5)	−0.0482 (4)	0.6362 (3)	0.0256 (8)
O12	0.1848 (15)	0.0322 (7)	0.8114 (4)	0.197 (5)
O13	0.1153 (5)	0.1236 (5)	0.9500 (3)	0.0634 (11)
O14	0.2627 (8)	−0.1133 (5)	0.9314 (4)	0.108 (2)
O15	0.3841 (9)	0.0555 (9)	0.8782 (10)	0.256 (8)
O1W	0.3147 (4)	0.2628 (4)	0.5492 (2)	0.0426 (7)
H1W	0.2375	0.2900	0.5154	0.064*
H2W	0.2927	0.3121	0.5938	0.064*
O2W	0.8124 (4)	−0.0227 (3)	0.4206 (2)	0.0397 (7)
H4W	0.8961	−0.0633	0.4488	0.060*
H3W	0.7594	−0.0782	0.4151	0.060*
O3W	0.7472 (4)	0.2088 (3)	0.2962 (2)	0.0430 (8)
H6W	0.7505	0.2762	0.2560	0.065*
H5W	0.7699	0.1337	0.2717	0.065*
O4W	0.2124 (9)	0.3371 (7)	0.7164 (4)	0.123 (2)
H8W	0.2054	0.4183	0.7270	0.184*
H7W	0.2016	0.2855	0.7659	0.184*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.033 (2)	0.0229 (19)	0.029 (2)	−0.0026 (16)	−0.0122 (17)	−0.0030 (15)
Cl1	0.0593 (7)	0.0339 (6)	0.0312 (5)	−0.0140 (5)	0.0023 (5)	0.0009 (4)
N1	0.065 (3)	0.048 (2)	0.035 (2)	−0.011 (2)	−0.029 (2)	0.0090 (18)
Nd1	0.02726 (13)	0.01985 (12)	0.02122 (12)	−0.00926 (8)	−0.01255 (8)	0.00457 (8)
O1	0.0427 (17)	0.0241 (14)	0.0348 (15)	−0.0086 (12)	−0.0216 (13)	0.0045 (12)
C2	0.050 (3)	0.042 (3)	0.044 (3)	−0.018 (2)	−0.024 (2)	0.008 (2)
Cl2	0.0524 (7)	0.0347 (6)	0.0369 (6)	−0.0145 (5)	−0.0004 (5)	−0.0050 (4)
N2	0.041 (2)	0.045 (2)	0.0238 (17)	−0.0116 (17)	−0.0175 (15)	0.0086 (15)
O2	0.065 (2)	0.0323 (16)	0.0311 (16)	−0.0156 (15)	−0.0235 (15)	−0.0024 (13)
C3	0.062 (3)	0.066 (4)	0.052 (3)	−0.028 (3)	−0.038 (3)	0.011 (3)
O3	0.058 (2)	0.0298 (15)	0.0322 (15)	−0.0202 (14)	−0.0244 (14)	0.0116 (12)
C4	0.062 (3)	0.036 (2)	0.030 (2)	−0.011 (2)	−0.012 (2)	0.0079 (19)
N4	0.034 (2)	0.047 (2)	0.040 (2)	−0.0181 (17)	−0.0146 (16)	0.0039 (17)
O4	0.0366 (17)	0.0373 (17)	0.064 (2)	−0.0136 (14)	−0.0242 (16)	0.0137 (16)
C5	0.049 (3)	0.034 (2)	0.032 (2)	−0.012 (2)	−0.0127 (19)	0.0032 (18)
O5	0.0405 (18)	0.0414 (18)	0.059 (2)	−0.0164 (15)	−0.0250 (16)	0.0149 (15)
C6	0.0240 (19)	0.027 (2)	0.0237 (19)	−0.0069 (15)	−0.0082 (15)	0.0011 (15)
O6	0.047 (2)	0.089 (3)	0.086 (3)	−0.046 (2)	−0.029 (2)	0.029 (2)
C7	0.0282 (19)	0.0228 (18)	0.0221 (18)	−0.0047 (15)	−0.0090 (15)	0.0001 (14)
O7	0.0481 (18)	0.0371 (16)	0.0299 (15)	−0.0207 (14)	−0.0227 (13)	0.0041 (12)
C8	0.038 (2)	0.037 (2)	0.032 (2)	−0.0184 (19)	−0.0124 (18)	0.0051 (17)
O8	0.310 (11)	0.075 (4)	0.046 (3)	−0.008 (5)	−0.060 (4)	−0.001 (3)
C9	0.041 (2)	0.046 (3)	0.034 (2)	−0.018 (2)	−0.0219 (19)	0.0064 (19)
O9	0.056 (2)	0.070 (3)	0.056 (2)	−0.003 (2)	−0.0086 (19)	−0.027 (2)
C10	0.046 (3)	0.037 (2)	0.031 (2)	−0.018 (2)	−0.0105 (19)	0.0115 (18)
O10	0.101 (3)	0.041 (2)	0.057 (2)	−0.016 (2)	0.005 (2)	0.0161 (18)
C11	0.038 (2)	0.034 (2)	0.031 (2)	−0.0159 (18)	−0.0149 (18)	0.0057 (17)
O11	0.071 (4)	0.115 (5)	0.352 (13)	−0.052 (4)	0.074 (6)	−0.117 (7)
C12	0.030 (2)	0.0241 (19)	0.0229 (18)	−0.0074 (16)	−0.0102 (15)	0.0022 (15)
O12	0.367 (14)	0.100 (5)	0.062 (3)	0.058 (6)	−0.084 (6)	−0.037 (3)
O13	0.056 (2)	0.072 (3)	0.058 (2)	0.002 (2)	−0.0162 (19)	−0.030 (2)
O14	0.131 (5)	0.053 (3)	0.093 (4)	0.002 (3)	0.023 (3)	0.027 (3)
O15	0.085 (5)	0.160 (7)	0.55 (2)	−0.082 (5)	0.127 (8)	−0.224 (11)
O1W	0.0390 (17)	0.058 (2)	0.0377 (17)	−0.0217 (15)	−0.0107 (14)	−0.0038 (15)
O2W	0.0407 (17)	0.0286 (15)	0.0522 (19)	−0.0082 (13)	−0.0218 (15)	0.0024 (13)
O3W	0.056 (2)	0.0402 (18)	0.0296 (16)	−0.0151 (15)	−0.0006 (14)	0.0030 (13)
O4W	0.143 (6)	0.133 (6)	0.088 (4)	−0.048 (5)	0.007 (4)	−0.009 (4)

Geometric parameters (Å, º) top

C1—C2	1.382 (6)	O2—C6	1.240 (5)
C1—C5	1.385 (6)	O2—Nd1ⁱ	2.392 (3)
C1—C6	1.506 (5)	C3—H3	0.9300
Cl1—O11	1.367 (6)	O3—C12	1.245 (5)
Cl1—O10	1.405 (4)	C4—C5	1.372 (6)
Cl1—O8	1.408 (6)	C4—H4	0.9300
Cl1—O9	1.413 (4)	N4—O6	1.220 (5)
N1—C4	1.321 (7)	N4—O5	1.250 (5)
N1—C3	1.324 (7)	N4—O4	1.275 (5)
N1—H1	0.8600	C5—H5	0.9300
Nd1—O1	2.428 (3)	C7—C11	1.383 (6)
Nd1—O2ⁱ	2.392 (3)	C7—C8	1.389 (6)
Nd1—O3	2.446 (3)	C7—C12	1.512 (5)
Nd1—O4	2.571 (3)	C8—C9	1.365 (6)
Nd1—O5	2.651 (3)	C8—H8	0.9300
Nd1—O7ⁱⁱ	2.390 (3)	C9—H9	0.9300
Nd1—O1W	2.542 (3)	C10—C11	1.371 (6)
Nd1—O2W	2.567 (3)	C10—H10	0.9300
Nd1—O3W	2.505 (3)	C11—H11	0.9300
O1—C6	1.245 (5)	C12—O7	1.242 (5)
C2—C3	1.379 (7)	O1W—H1W	0.8400
C2—H2	0.9300	O1W—H2W	0.8400
Cl2—O15	1.311 (6)	O2W—H4W	0.8400
Cl2—O12	1.379 (6)	O2W—H3W	0.8400
Cl2—O14	1.388 (5)	O3W—H6W	0.8400
Cl2—O13	1.417 (4)	O3W—H5W	0.8400
N2—C10	1.329 (6)	O4W—H8W	0.8400
N2—C9	1.339 (6)	O4W—H7W	0.8400
N2—H2A	0.8600

C2—C1—C5	119.2 (4)	O12—Cl2—O14	104.1 (5)
C2—C1—C6	120.9 (4)	O15—Cl2—O13	110.6 (4)
C5—C1—C6	119.9 (4)	O12—Cl2—O13	108.2 (4)
O11—Cl1—O10	111.3 (4)	O14—Cl2—O13	113.7 (3)
O11—Cl1—O8	107.8 (6)	C10—N2—C9	122.9 (4)
O10—Cl1—O8	106.1 (3)	C10—N2—H2A	118.6
O11—Cl1—O9	110.7 (4)	C9—N2—H2A	118.6
O10—Cl1—O9	113.1 (3)	C6—O2—Nd1ⁱ	162.7 (3)
O8—Cl1—O9	107.4 (4)	N1—C3—C2	120.4 (5)
C4—N1—C3	122.6 (4)	N1—C3—H3	119.8
C4—N1—H1	118.7	C2—C3—H3	119.8
C3—N1—H1	118.7	C12—O3—Nd1	134.0 (3)
O7ⁱⁱ—Nd1—O2ⁱ	140.53 (12)	N1—C4—C5	119.6 (5)
O7ⁱⁱ—Nd1—O1	81.57 (10)	N1—C4—H4	120.2
O2ⁱ—Nd1—O1	85.82 (10)	C5—C4—H4	120.2
O7ⁱⁱ—Nd1—O3	97.66 (10)	O6—N4—O5	122.0 (4)
O2ⁱ—Nd1—O3	75.38 (10)	O6—N4—O4	121.0 (4)
O1—Nd1—O3	149.37 (11)	O5—N4—O4	117.0 (4)
O7ⁱⁱ—Nd1—O3W	75.54 (11)	N4—O4—Nd1	98.8 (2)
O2ⁱ—Nd1—O3W	136.17 (11)	C4—C5—C1	119.5 (4)
O1—Nd1—O3W	74.83 (10)	C4—C5—H5	120.2
O3—Nd1—O3W	134.93 (11)	C1—C5—H5	120.2
O7ⁱⁱ—Nd1—O1W	69.63 (11)	N4—O5—Nd1	95.6 (2)
O2ⁱ—Nd1—O1W	70.93 (11)	O2—C6—O1	127.0 (4)
O1—Nd1—O1W	73.20 (11)	O2—C6—C1	116.9 (3)
O3—Nd1—O1W	77.83 (11)	O1—C6—C1	116.1 (3)
O3W—Nd1—O1W	135.33 (11)	C11—C7—C8	119.0 (4)
O7ⁱⁱ—Nd1—O2W	70.39 (10)	C11—C7—C12	120.4 (4)
O2ⁱ—Nd1—O2W	137.28 (10)	C8—C7—C12	120.5 (3)
O1—Nd1—O2W	135.29 (10)	C9—C8—C7	119.4 (4)
O3—Nd1—O2W	70.71 (10)	C9—C8—H8	120.3
O3W—Nd1—O2W	65.02 (10)	C7—C8—H8	120.3
O1W—Nd1—O2W	124.20 (11)	N2—C9—C8	119.5 (4)
O7ⁱⁱ—Nd1—O4	139.99 (11)	N2—C9—H9	120.2
O2ⁱ—Nd1—O4	77.38 (12)	C8—C9—H9	120.2
O1—Nd1—O4	122.18 (10)	N2—C10—C11	119.5 (4)
O3—Nd1—O4	77.44 (10)	N2—C10—H10	120.3
O3W—Nd1—O4	80.43 (12)	C11—C10—H10	120.3
O1W—Nd1—O4	143.71 (11)	C10—C11—C7	119.6 (4)
O2W—Nd1—O4	70.58 (10)	C10—C11—H11	120.2
O7ⁱⁱ—Nd1—O5	138.71 (10)	C7—C11—H11	120.2
O2ⁱ—Nd1—O5	70.41 (12)	O7—C12—O3	126.1 (3)
O1—Nd1—O5	73.54 (10)	O7—C12—C7	117.5 (3)
O3—Nd1—O5	120.41 (10)	O3—C12—C7	116.4 (3)
O3W—Nd1—O5	66.52 (11)	Nd1—O1W—H1W	115.1
O1W—Nd1—O5	130.00 (11)	Nd1—O1W—H2W	114.5
O2W—Nd1—O5	105.70 (11)	H1W—O1W—H2W	111.6
O4—Nd1—O5	48.66 (10)	Nd1—O2W—H4W	120.0
C6—O1—Nd1	140.8 (3)	Nd1—O2W—H3W	112.9
C3—C2—C1	118.4 (5)	H4W—O2W—H3W	111.4
C3—C2—H2	120.8	Nd1—O3W—H6W	127.8
C1—C2—H2	120.8	Nd1—O3W—H5W	119.0
O15—Cl2—O12	107.9 (8)	H6W—O3W—H5W	111.3
O15—Cl2—O14	111.9 (6)	H8W—O4W—H7W	111.5

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O4W—H7W···O12	0.84	2.59	3.256 (11)	136
O4W—H8W···O5ⁱ	0.84	2.52	3.023 (8)	119
O4W—H8W···O8ⁱ	0.84	2.04	2.801 (9)	150
O3W—H5W···O12ⁱⁱ	0.84	2.11	2.945 (7)	170
O3W—H6W···O8	0.84	2.04	2.846 (8)	162
O2W—H3W···O1Wⁱⁱ	0.84	2.12	2.900 (5)	154
O2W—H4W···O4ⁱⁱⁱ	0.84	2.04	2.861 (4)	167
O1W—H2W···O4W	0.84	1.83	2.593 (7)	150
O1W—H1W···O6^iv	0.84	2.04	2.880 (5)	178
N2—H2A···O9ⁱⁱⁱ	0.86	2.51	3.045 (5)	121
N2—H2A···O13^v	0.86	2.48	3.033 (5)	123
N2—H2A···O10^vi	0.86	2.15	2.868 (5)	141
N1—H1···O13^vii	0.86	2.46	2.994 (6)	121
N1—H1···O9^viii	0.86	2.46	2.988 (6)	120
N1—H1···O14^ix	0.86	2.24	2.953 (6)	140

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y, −z+1; (iii) −x+2, −y, −z+1; (iv) x−1, y, z; (v) −x+1, −y, −z+2; (vi) x, y−1, z+1; (vii) −x, −y+1, −z+1; (viii) −x+1, −y+1, −z; (ix) x, y+1, z−1.

Experimental details

Crystal data
Chemical formula	[Nd(NO₃)(C₆H₅NO₂)₂(H₂O)₃](ClO₄)₂·H₂O
M_r	723.43
Crystal system, space group	Triclinic, P1
Temperature (K)	273
a, b, c (Å)	8.3962 (7), 10.1119 (8), 14.7229 (12)
α, β, γ (°)	81.663 (1), 79.601 (1), 71.334 (1)
V (Å³)	1159.68 (16)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	2.57
Crystal size (mm)	0.32 × 0.26 × 0.20

Data collection
Diffractometer	Bruker APEXII CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.459, 0.605
No. of measured, independent and observed [I > 2σ(I)] reflections	5967, 4073, 3923
R_int	0.017
(sin θ/λ)_max (Å⁻¹)	0.599

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.029, 0.077, 0.99
No. of reflections	4073
No. of parameters	334
No. of restraints	12
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.00, −1.11

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Nd1—O1	2.428 (3)	Nd1—O7ⁱⁱ	2.390 (3)
Nd1—O2ⁱ	2.392 (3)	Nd1—O1W	2.542 (3)
Nd1—O3	2.446 (3)	Nd1—O2W	2.567 (3)
Nd1—O4	2.571 (3)	Nd1—O3W	2.505 (3)
Nd1—O5	2.651 (3)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O4W—H7W···O12	0.84	2.59	3.256 (11)	136
O4W—H8W···O5ⁱ	0.84	2.52	3.023 (8)	119
O4W—H8W···O8ⁱ	0.84	2.04	2.801 (9)	150
O3W—H5W···O12ⁱⁱ	0.84	2.11	2.945 (7)	170
O3W—H6W···O8	0.84	2.04	2.846 (8)	162
O2W—H3W···O1Wⁱⁱ	0.84	2.12	2.900 (5)	154
O2W—H4W···O4ⁱⁱⁱ	0.84	2.04	2.861 (4)	167
O1W—H2W···O4W	0.84	1.83	2.593 (7)	150
O1W—H1W···O6^iv	0.84	2.04	2.880 (5)	178
N2—H2A···O9ⁱⁱⁱ	0.86	2.51	3.045 (5)	121
N2—H2A···O13^v	0.86	2.48	3.033 (5)	123
N2—H2A···O10^vi	0.86	2.15	2.868 (5)	141
N1—H1···O13^vii	0.86	2.46	2.994 (6)	121
N1—H1···O9^viii	0.86	2.46	2.988 (6)	120
N1—H1···O14^ix	0.86	2.24	2.953 (6)	140

Acknowledgements

The author acknowledges Zunyi Medical College for supporting this work.

References

Bruker (2007). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Liao, J.-H., Lai, C.-Y., Ho, C.-D. & Su, C.-T. (2004). Inorg. Chem. Commun. 7, 402–404. Web of Science CSD CrossRef CAS Google Scholar
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Wang, C.-M., Chuang, Y.-L., Chuang, S.-T. & Lii, K.-H. (2004). J. Solid State Chem. 177, 2305–2310. Web of Science CSD CrossRef CAS Google Scholar

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