Poly[[tetra-kis-(μ(2)-pyrazine N,N'-dioxide-κO:O')neodymium(III)] tris-(perchlorate)].

The title three-dimensional coordination network, {[Nd(C(4)H(4)N(2)O(2))(4)](ClO(4))(3)}(n), is isostructural to that of other lanthanides. The Nd(+3 )cation lies on a fourfold roto-inversion axis. It is coordinated in a distorted square-anti-prismatic fashion by eight O atoms from bridging pyrazine N,N'-dioxide ligands. There are two unique pyrazine N,N'-dioxide ligands. One ring is located around an inversion center, and there is a twofold rotation axis at the center of the other ring. There are also two unique perchlorate anions. One is centered on a twofold rotation axis and the other on a fourfold roto-inversion axis. The perchlorate anions are located in channels that run perpendicular to (001) and (110) and inter-act with the coordination network through C-H⋯O hydrogen bonds.

Related literature

For the isostructural La, Ce, Pr, Sm, Eu, Gd, Tb and Y coord­ination networks, see: Sun et al. (2004 ▶). For the isostructural Dy, Ho, Er coordination networks, see: Quinn-Elmore et al. (2010 ▶); Buchner et al. (2010 ▶), respectively. For a lanthanum 4,4′-bipyridine N,N′-dioxide coordination network of similar topology, see: Long et al. (2001 ▶). For additional discussions on Ln 3+ (Ln = lanthanide) coordination networks with aromatic N,N′-dioxide ligands, see: Cardoso et al. (2001 ▶); Hill et al. (2005 ▶). For background information on the applications of coordination networks, see: Roswell & Yaghi (2004 ▶); Rosi et al. (2003 ▶); Seo et al. (2000 ▶).

Experimental

Crystal data

[Nd(C4H4N2O2)4](ClO4)3

M = 890.96

Tetragonal,

a = 15.3804 (4) Å

c = 22.9843 (12) Å

V = 5437.1 (3) Å3

Z = 8

Mo Kα radiation

μ = 2.32 mm−1

T = 100 K

0.23 × 0.23 × 0.18 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.593, T max = 0.659

30711 measured reflections

2086 independent reflections

1842 reflections with I > 2σ(I)

R int = 0.024

Refinement

R[F 2 > 2σ(F 2)] = 0.038

wR(F 2) = 0.106

S = 1.10

2086 reflections

110 parameters

H-atom parameters constrained

Δρmax = 2.27 e Å−3

Δρmin = −1.95 e Å−3

Data collection: SMART (Bruker, 2007 ▶); cell refinement: SAINT-Plus (Bruker, 2007 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: X-SEED (Barbour, 2001 ▶); software used to prepare material for publication: X-SEED.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810031818/zl2298sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810031818/zl2298Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Nd(C4H4N2O2)4](ClO4)3	Dx = 2.177 Mg m−3
Mr = 890.96	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41/acd	Cell parameters from 15053 reflections
Hall symbol: -I 4bd 2c	θ = 2.6–30.5°
a = 15.3804 (4) Å	µ = 2.32 mm−1
c = 22.9843 (12) Å	T = 100 K
V = 5437.1 (3) Å3	Block, rose
Z = 8	0.23 × 0.23 × 0.18 mm
F(000) = 3512

Bruker SMART APEX CCD diffractometer	2086 independent reflections
Radiation source: fine-focus sealed tube	1842 reflections with I > 2σ(I)
graphite	Rint = 0.024
ω scans	θmax = 30.5°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −21→21
Tmin = 0.593, Tmax = 0.659	k = −21→21
30711 measured reflections	l = −32→32

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)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.106	H-atom parameters constrained
S = 1.10	w = 1/[σ2(Fo2) + (0.0535P)2 + 38.356P] where P = (Fo2 + 2Fc2)/3
2086 reflections	(Δ/σ)max < 0.001
110 parameters	Δρmax = 2.27 e Å−3
0 restraints	Δρmin = −1.95 e Å−3

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.

	x	y	z	Uiso*/Ueq
Nd1	0.5000	0.2500	0.3750	0.00589 (11)
Cl1	0.5000	0.2500	0.1250	0.0119 (3)
Cl2	0.72544 (6)	−0.02456 (6)	0.1250	0.0319 (3)
O1	0.59191 (12)	0.21965 (14)	0.29303 (8)	0.0171 (4)
O2	0.53338 (14)	0.39686 (12)	0.34324 (8)	0.0168 (4)
O3	0.57573 (16)	0.24613 (16)	0.16135 (10)	0.0277 (5)
O4	0.6477 (5)	−0.0172 (6)	0.1497 (5)	0.191 (4)
O5	0.7895 (5)	−0.0023 (6)	0.1623 (5)	0.180 (5)
N1	0.66963 (15)	0.23449 (15)	0.27293 (10)	0.0141 (4)
N2	0.52833 (15)	0.44642 (14)	0.29745 (9)	0.0129 (4)
C1	0.70832 (17)	0.17377 (17)	0.23897 (11)	0.0154 (5)
H1	0.6797	0.1202	0.2315	0.018*
C2	0.78886 (16)	0.18959 (17)	0.21540 (11)	0.0152 (5)
H2	0.8155	0.1475	0.1910	0.018*
C3	0.52715 (18)	0.41238 (16)	0.24314 (11)	0.0148 (5)
H3	0.5264	0.3511	0.2380	0.018*
C4	0.52702 (18)	0.46617 (16)	0.19547 (11)	0.0147 (5)
H4	0.5260	0.4420	0.1574	0.018*

	U11	U22	U33	U12	U13	U23
Nd1	0.00627 (13)	0.00627 (13)	0.00511 (16)	−0.00034 (7)	0.000	0.000
Cl1	0.0146 (4)	0.0146 (4)	0.0065 (6)	0.000	0.000	0.000
Cl2	0.0304 (4)	0.0304 (4)	0.0349 (6)	−0.0118 (5)	0.0035 (3)	−0.0035 (3)
O1	0.0112 (8)	0.0256 (10)	0.0146 (8)	−0.0032 (7)	0.0052 (7)	−0.0036 (7)
O2	0.0283 (10)	0.0114 (8)	0.0107 (8)	−0.0031 (7)	−0.0038 (7)	0.0049 (6)
O3	0.0195 (11)	0.0479 (15)	0.0156 (10)	0.0057 (9)	−0.0054 (8)	−0.0033 (8)
O4	0.085 (5)	0.154 (7)	0.335 (12)	−0.015 (4)	0.138 (7)	−0.028 (7)
O5	0.091 (5)	0.130 (6)	0.317 (15)	0.007 (4)	−0.066 (7)	−0.135 (8)
N1	0.0116 (10)	0.0198 (10)	0.0110 (9)	−0.0011 (8)	0.0022 (8)	−0.0013 (8)
N2	0.0160 (10)	0.0117 (9)	0.0111 (9)	0.0000 (8)	−0.0017 (7)	0.0028 (7)
C1	0.0149 (11)	0.0172 (11)	0.0140 (11)	−0.0008 (9)	0.0023 (8)	−0.0029 (9)
C2	0.0135 (11)	0.0188 (12)	0.0132 (10)	0.0000 (9)	0.0013 (8)	−0.0027 (9)
C3	0.0206 (12)	0.0104 (10)	0.0134 (11)	−0.0018 (9)	−0.0019 (9)	0.0006 (8)
C4	0.0209 (12)	0.0114 (10)	0.0118 (10)	−0.0002 (9)	−0.0002 (9)	0.0006 (8)

Nd1—O1i	2.4012 (18)	Cl2—O5vi	1.350 (7)
Nd1—O1ii	2.4012 (18)	O1—N1	1.302 (3)
Nd1—O1	2.4012 (18)	O2—N2	1.302 (3)
Nd1—O1iii	2.4012 (18)	N1—C1	1.355 (3)
Nd1—O2i	2.4286 (18)	N1—C2vii	1.358 (3)
Nd1—O2ii	2.4286 (18)	N2—C3	1.354 (3)
Nd1—O2	2.4286 (18)	N2—C4viii	1.354 (3)
Nd1—O2iii	2.4287 (18)	C1—C2	1.374 (3)
Cl1—O3	1.435 (2)	C1—H1	0.9500
Cl1—O3iv	1.435 (2)	C2—N1vii	1.358 (3)
Cl1—O3iii	1.435 (2)	C2—H2	0.9500
Cl1—O3v	1.435 (2)	C3—C4	1.373 (3)
Cl2—O4vi	1.328 (5)	C3—H3	0.9500
Cl2—O4	1.328 (5)	C4—N2viii	1.354 (3)
Cl2—O5	1.350 (7)	C4—H4	0.9500
O1i—Nd1—O1ii	76.62 (10)	O3iv—Cl1—O3iii	109.83 (10)
O1i—Nd1—O1	147.62 (10)	O3—Cl1—O3v	109.83 (10)
O1ii—Nd1—O1	112.75 (10)	O3iv—Cl1—O3v	108.76 (19)
O1i—Nd1—O1iii	112.75 (10)	O3iii—Cl1—O3v	109.83 (10)
O1ii—Nd1—O1iii	147.62 (10)	O4vi—Cl2—O4	109.6 (8)
O1—Nd1—O1iii	76.63 (10)	O4vi—Cl2—O5	115.9 (6)
O1i—Nd1—O2i	79.66 (7)	O4—Cl2—O5	111.4 (7)
O1ii—Nd1—O2i	73.01 (7)	O4vi—Cl2—O5vi	111.4 (7)
O1—Nd1—O2i	74.30 (6)	O4—Cl2—O5vi	115.9 (6)
O1iii—Nd1—O2i	137.92 (6)	O5—Cl2—O5vi	91.8 (11)
O1i—Nd1—O2ii	73.01 (7)	N1—O1—Nd1	141.71 (16)
O1ii—Nd1—O2ii	79.66 (7)	N2—O2—Nd1	140.80 (15)
O1—Nd1—O2ii	137.92 (6)	O1—N1—C1	119.1 (2)
O1iii—Nd1—O2ii	74.30 (6)	O1—N1—C2vii	120.8 (2)
O2i—Nd1—O2ii	145.02 (9)	C1—N1—C2vii	120.0 (2)
O1i—Nd1—O2	74.30 (6)	O2—N2—C3	121.3 (2)
O1ii—Nd1—O2	137.92 (6)	O2—N2—C4viii	119.0 (2)
O1—Nd1—O2	79.66 (7)	C3—N2—C4viii	119.7 (2)
O1iii—Nd1—O2	73.01 (7)	N1—C1—C2	120.1 (2)
O2i—Nd1—O2	72.37 (10)	N1—C1—H1	120.0
O2ii—Nd1—O2	118.92 (10)	C2—C1—H1	120.0
O1i—Nd1—O2iii	137.92 (6)	N1vii—C2—C1	119.9 (2)
O1ii—Nd1—O2iii	74.30 (6)	N1vii—C2—H2	120.1
O1—Nd1—O2iii	73.01 (7)	C1—C2—H2	120.1
O1iii—Nd1—O2iii	79.66 (7)	N2—C3—C4	120.2 (2)
O2i—Nd1—O2iii	118.92 (10)	N2—C3—H3	119.9
O2ii—Nd1—O2iii	72.37 (10)	C4—C3—H3	119.9
O2—Nd1—O2iii	145.02 (9)	N2viii—C4—C3	120.1 (2)
O3—Cl1—O3iv	109.83 (10)	N2viii—C4—H4	119.9
O3—Cl1—O3iii	108.76 (19)	C3—C4—H4	119.9

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2···O2vii	0.95	2.55	3.326 (3)	139.
C2—H2···O5	0.95	2.43	3.194 (7)	137.
C3—H3···O1	0.95	2.59	3.331 (3)	135.
C3—H3···O3	0.95	2.51	3.260 (3)	136.
C4—H4···O3iv	0.95	2.41	3.289 (3)	154.

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C2—H2⋯O2i	0.95	2.55	3.326 (3)	139
C2—H2⋯O5	0.95	2.43	3.194 (7)	137
C3—H3⋯O1	0.95	2.59	3.331 (3)	135
C3—H3⋯O3	0.95	2.51	3.260 (3)	136
C4—H4⋯O3ii	0.95	2.41	3.289 (3)	154

Symmetry codes: (i) ; (ii) .