catena-Poly[[tetra-aqua-[trans-1,2-bis-(4-pyrid-yl)ethene-κN:N']nickel(II)] dinitrate].

In the title compound, {[Ni(C(12)H(10)N(2))(H(2)O)(4)](NO(3))(2)}(n), the Ni(II) ion, lying on a crystallographic inversion center, has a distorted octa-hedral coordination sphere comprising four water ligands and two N-atom donors from the trans-related 1,2-bis-(4-pyrid-yl)ethene ligands, which also have crystallographic inversion symmetry. These ligands bridge the Ni(II) complex units, forming chains extending along the [110] and [[Formula: see text]10] directions. The nitrate counter-anions stabilize the crystal structure through water-nitrate O-H⋯O hydrogen bonds.

Related literature

For inter­actions of metal ions with amino acids, see: Daniele et al. (2008 ▶); Parkin (2004 ▶); Tshuva & Lippard (2004 ▶). For related complexes,see: Lee et al. (2008 ▶); Yu et al. (2008 ▶); Park et al. (2008 ▶); Shin et al. (2009 ▶); Yu et al. (2009 ▶, 2010 ▶); Kim et al. (2011 ▶).

Experimental

Crystal data

[Ni(C12H10N2)(H2O)4](NO3)2

M = 436.99

Monoclinic,

a = 7.415 (3) Å

b = 11.426 (4) Å

c = 10.950 (4) Å

β = 97.307 (7)°

V = 920.1 (6) Å3

Z = 2

Mo Kα radiation

μ = 1.11 mm−1

T = 293 K

0.15 × 0.08 × 0.08 mm

Data collection

Bruker SMART CCD area-detector diffractometer

4954 measured reflections

1799 independent reflections

1116 reflections with I > 2σ(I)

R int = 0.173

Refinement

R[F 2 > 2σ(F 2)] = 0.068

wR(F 2) = 0.238

S = 1.14

1799 reflections

136 parameters

4 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 1.08 e Å−3

Δρmin = −1.86 e Å−3

Data collection: SMART (Bruker, 1997 ▶); cell refinement: SAINT (Bruker, 1997 ▶); 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.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811007021/zs2096sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811007021/zs2096Isup2.hkl

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

[Ni(C12H10N2)(H2O)4](NO3)2	F(000) = 452
Mr = 436.99	Dx = 1.577 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 1268 reflections
a = 7.415 (3) Å	θ = 2.6–23.4°
b = 11.426 (4) Å	µ = 1.11 mm−1
c = 10.950 (4) Å	T = 293 K
β = 97.307 (7)°	Block, brown
V = 920.1 (6) Å3	0.15 × 0.08 × 0.08 mm
Z = 2

Bruker SMART CCD area-detector diffractometer	1116 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.173
graphite	θmax = 26.0°, θmin = 2.6°
φ and ω scans	h = −8→9
4954 measured reflections	k = −11→14
1799 independent reflections	l = −11→13

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)] = 0.068	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.238	H atoms treated by a mixture of independent and constrained refinement
S = 1.14	w = 1/[σ2(Fo2) + (0.1257P)2] where P = (Fo2 + 2Fc2)/3
1799 reflections	(Δ/σ)max < 0.001
136 parameters	Δρmax = 1.08 e Å−3
4 restraints	Δρmin = −1.86 e Å−3

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.

	x	y	z	Uiso*/Ueq
C1	0.0496 (8)	0.7389 (5)	−0.0578 (7)	0.0346 (15)
H1	−0.0705	0.7450	−0.0939	0.042*
C2	0.1365 (8)	0.6328 (5)	−0.0637 (7)	0.0414 (18)
H2	0.0758	0.5697	−0.1038	0.050*
C3	0.3181 (8)	0.6207 (5)	−0.0086 (7)	0.0364 (16)
C4	0.3954 (8)	0.7169 (5)	0.0524 (7)	0.0374 (16)
H4	0.5137	0.7129	0.0923	0.045*
C5	0.2991 (7)	0.8183 (5)	0.0544 (7)	0.0350 (16)
H5	0.3542	0.8814	0.0981	0.042*
C6	0.4117 (9)	0.5087 (5)	−0.0174 (8)	0.0431 (19)
H6	0.3429	0.4452	−0.0495	0.052*
N1	0.1284 (6)	0.8326 (4)	−0.0032 (5)	0.0271 (11)
Ni1	0.0000	1.0000	0.0000	0.0287 (4)
O1	0.0809 (9)	1.0135 (4)	0.1951 (7)	0.0630 (17)
H1A	0.098 (12)	0.946 (4)	0.242 (7)	0.076*
H1B	0.200 (4)	1.036 (7)	0.189 (9)	0.076*
O2	0.2381 (6)	1.0811 (4)	−0.0466 (7)	0.0666 (18)
H2A	0.226 (11)	1.148 (5)	−0.095 (7)	0.080*
H2B	0.306 (10)	1.024 (6)	−0.080 (9)	0.080*
N2	0.4686 (7)	0.8286 (5)	0.7660 (6)	0.0481 (16)
O3	0.4935 (7)	0.9318 (4)	0.8009 (6)	0.0684 (17)
O4	0.5938 (8)	0.7571 (5)	0.7875 (7)	0.0699 (18)
O5	0.3209 (7)	0.7990 (5)	0.7106 (7)	0.083 (2)

	U11	U22	U33	U12	U13	U23
C1	0.031 (3)	0.026 (3)	0.046 (4)	0.005 (2)	0.000 (3)	−0.002 (3)
C2	0.030 (3)	0.023 (3)	0.069 (5)	0.003 (2)	−0.005 (3)	−0.010 (3)
C3	0.030 (3)	0.018 (3)	0.060 (5)	0.009 (2)	−0.001 (3)	0.004 (3)
C4	0.028 (3)	0.018 (3)	0.064 (5)	0.004 (2)	−0.005 (3)	0.000 (3)
C5	0.024 (3)	0.020 (3)	0.060 (5)	0.001 (2)	0.001 (3)	−0.001 (3)
C6	0.037 (3)	0.014 (3)	0.076 (6)	0.009 (2)	0.000 (3)	−0.003 (3)
N1	0.027 (2)	0.022 (2)	0.033 (3)	0.0061 (19)	0.005 (2)	−0.001 (2)
Ni1	0.0214 (6)	0.0136 (6)	0.0485 (8)	0.0038 (4)	−0.0049 (5)	−0.0014 (4)
O1	0.066 (4)	0.051 (3)	0.066 (4)	0.000 (3)	−0.013 (3)	0.000 (3)
O2	0.044 (3)	0.035 (3)	0.121 (6)	0.003 (2)	0.010 (3)	0.012 (3)
N2	0.040 (3)	0.036 (3)	0.064 (5)	−0.003 (2)	−0.012 (3)	−0.010 (3)
O3	0.064 (3)	0.035 (3)	0.098 (5)	−0.008 (2)	−0.018 (3)	−0.016 (3)
O4	0.059 (3)	0.059 (3)	0.091 (5)	0.017 (3)	0.006 (3)	−0.008 (3)
O5	0.055 (3)	0.074 (4)	0.110 (6)	−0.017 (3)	−0.030 (4)	−0.016 (4)

C1—N1	1.326 (7)	N1—Ni1	2.138 (4)
C1—C2	1.378 (8)	Ni1—O2	2.113 (5)
C1—H1	0.9300	Ni1—O2ii	2.113 (5)
C2—C3	1.411 (8)	Ni1—N1ii	2.138 (4)
C2—H2	0.9300	Ni1—O1ii	2.149 (7)
C3—C4	1.373 (8)	Ni1—O1	2.149 (7)
C3—C6	1.465 (8)	O1—H1A	0.93 (6)
C4—C5	1.362 (7)	O1—H1B	0.93 (4)
C4—H4	0.9300	O2—H2A	0.93 (6)
C5—N1	1.350 (7)	O2—H2B	0.93 (7)
C5—H5	0.9300	N2—O5	1.231 (6)
C6—C6i	1.331 (13)	N2—O4	1.236 (7)
C6—H6	0.9300	N2—O3	1.245 (7)
N1—C1—C2	123.4 (5)	O2ii—Ni1—N1ii	90.05 (18)
N1—C1—H1	118.3	O2—Ni1—N1	90.05 (18)
C2—C1—H1	118.3	O2ii—Ni1—N1	89.95 (18)
C1—C2—C3	119.5 (5)	N1ii—Ni1—N1	180.0
C1—C2—H2	120.3	O2—Ni1—O1ii	85.9 (3)
C3—C2—H2	120.3	O2ii—Ni1—O1ii	94.1 (3)
C4—C3—C2	116.5 (5)	N1ii—Ni1—O1ii	90.7 (2)
C4—C3—C6	124.0 (5)	N1—Ni1—O1ii	89.3 (2)
C2—C3—C6	119.5 (5)	O2—Ni1—O1	94.1 (3)
C5—C4—C3	120.1 (5)	O2ii—Ni1—O1	85.9 (3)
C5—C4—H4	119.9	N1ii—Ni1—O1	89.3 (2)
C3—C4—H4	119.9	N1—Ni1—O1	90.7 (2)
N1—C5—C4	123.9 (6)	O1ii—Ni1—O1	179.999 (2)
N1—C5—H5	118.1	Ni1—O1—H1A	119 (6)
C4—C5—H5	118.1	Ni1—O1—H1B	96 (6)
C6i—C6—C3	124.7 (7)	H1A—O1—H1B	102 (8)
C6i—C6—H6	117.7	Ni1—O2—H2A	118 (5)
C3—C6—H6	117.7	Ni1—O2—H2B	108 (5)
C1—N1—C5	116.5 (5)	H2A—O2—H2B	112 (9)
C1—N1—Ni1	123.9 (4)	O5—N2—O4	120.8 (6)
C5—N1—Ni1	119.6 (4)	O5—N2—O3	120.0 (6)
O2—Ni1—O2ii	180.0	O4—N2—O3	119.3 (5)
O2—Ni1—N1ii	89.95 (18)
N1—C1—C2—C3	0.7 (12)	C4—C5—N1—C1	4.3 (10)
C1—C2—C3—C4	2.2 (11)	C4—C5—N1—Ni1	−176.6 (6)
C1—C2—C3—C6	−178.6 (7)	C1—N1—Ni1—O2	−134.3 (5)
C2—C3—C4—C5	−1.8 (11)	C5—N1—Ni1—O2	46.7 (5)
C6—C3—C4—C5	179.1 (7)	C1—N1—Ni1—O2ii	45.7 (5)
C3—C4—C5—N1	−1.5 (11)	C5—N1—Ni1—O2ii	−133.3 (5)
C4—C3—C6—C6i	−9.6 (17)	C1—N1—Ni1—O1ii	−48.4 (5)
C2—C3—C6—C6i	171.3 (11)	C5—N1—Ni1—O1ii	132.5 (5)
C2—C1—N1—C5	−3.8 (10)	C1—N1—Ni1—O1	131.6 (5)
C2—C1—N1—Ni1	177.1 (6)	C5—N1—Ni1—O1	−47.5 (5)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2B···O3iii	0.93 (7)	2.28 (8)	3.176 (9)	162 (8)
O2—H2A···O5iv	0.93 (6)	2.14 (7)	3.068 (8)	176 (7)
O1—H1B···O3v	0.93 (4)	2.29 (2)	3.212 (9)	170 (8)
O1—H1A···O4vi	0.93 (6)	2.37 (3)	3.252 (8)	158 (7)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O2—H2B⋯O3i	0.93 (7)	2.28 (8)	3.176 (9)	162 (8)
O2—H2A⋯O5ii	0.93 (6)	2.14 (7)	3.068 (8)	176 (7)
O1—H1B⋯O3iii	0.93 (4)	2.29 (2)	3.212 (9)	170 (8)
O1—H1A⋯O4iv	0.93 (6)	2.37 (3)	3.252 (8)	158 (7)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .