catena-Poly[[diaqua-bis-(formato-κO)nickel(II)]-μ-2,4,6-tris-(4-pyrid-yl)-1,3,5-triazine-κN:N].

In the title compound, [Ni(CHO(2))(2)(C(18)H(12)N(6))(H(2)O)(2)](n), the Ni(II) ion, lying on a crystallographic inversion center, has a distorted octa-hedral coordination comprising two water ligands, two O-atom donors from formate ligands and two N-atom donors from the 2,4,6-tris-(4-pyrid-yl)-1,3,5-triazine ligands. These ligands bridge the Ni(II) complex units, forming zigzag chains along the c axis. Adjacent chains are linked by O-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular network.

Related literature

For the structures and properties of coordination compounds with 2,4,6-tris­(4-pyrid­yl)-1,3,5-triazine as a ligand, see: Abrahams et al. (1999 ▶); Barrios et al. (2007 ▶); Batten et al. (1995 ▶); Dybtsev et al. (2004 ▶). 2~2~O ligand should bind through the O atom

Experimental

Crystal data

[Ni(CHO2)2(C18H12N6)(H2O)2]

M = 497.11

Monoclinic,

a = 24.725 (5) Å

b = 10.969 (2) Å

c = 7.4196 (15) Å

β = 90.23 (3)°

V = 2012.2 (7) Å3

Z = 4

Mo Kα radiation

μ = 1.02 mm−1

T = 293 K

0.15 × 0.10 × 0.10 mm

Data collection

Rigaku SCX-mini diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.836, T max = 1.000

10365 measured reflections

2302 independent reflections

1937 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.034

wR(F 2) = 0.078

S = 1.05

2302 reflections

153 parameters

H-atom parameters constrained

Δρmax = 0.33 e Å−3

Δρmin = −0.28 e Å−3

Data collection: PROCESS-AUTO (Rigaku, 1998 ▶); cell refinement: PROCESS-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: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811012281/bq2289sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811012281/bq2289Isup2.hkl

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

[Ni(CHO2)2(C18H12N6)(H2O)2]	F(000) = 1024
Mr = 497.11	Dx = 1.641 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 9569 reflections
a = 24.725 (5) Å	θ = 3.1–27.5°
b = 10.969 (2) Å	µ = 1.02 mm−1
c = 7.4196 (15) Å	T = 293 K
β = 90.23 (3)°	Block, green
V = 2012.2 (7) Å3	0.15 × 0.10 × 0.10 mm
Z = 4

Rigaku SCX-mini diffractometer	2302 independent reflections
Radiation source: fine-focus sealed tube	1937 reflections with I > 2σ(I)
graphite	Rint = 0.040
ω scans	θmax = 27.5°, θmin = 3.1°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −31→32
Tmin = 0.836, Tmax = 1.000	k = −14→14
10365 measured reflections	l = −9→9

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) = 0.078	H-atom parameters constrained
S = 1.05	w = 1/[σ2(Fo2) + (0.0334P)2 + 2.3183P] where P = (Fo2 + 2Fc2)/3
2302 reflections	(Δ/σ)max = 0.001
153 parameters	Δρmax = 0.33 e Å−3
0 restraints	Δρmin = −0.28 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
Ni1	0.2500	0.7500	1.0000	0.01798 (11)
O1	0.22888 (6)	0.64439 (12)	0.78618 (18)	0.0263 (3)
O2	0.19168 (7)	0.61015 (14)	0.5190 (2)	0.0337 (4)
O3	0.29896 (6)	0.86926 (12)	0.85264 (19)	0.0263 (3)
H6	0.3027	0.9430	0.8884	0.039*
H7	0.3001	0.8711	0.7403	0.039*
N1	0.18044 (6)	0.86186 (14)	0.9633 (2)	0.0204 (4)
N2	0.04510 (7)	1.19452 (15)	0.8071 (2)	0.0251 (4)
N3	0.0000	1.0076 (2)	0.7500	0.0245 (5)
N4	0.0000	1.6408 (2)	0.7500	0.0428 (7)
C1	0.13264 (8)	0.81007 (18)	0.9265 (3)	0.0241 (4)
H1	0.1299	0.7257	0.9355	0.029*
C2	0.08733 (8)	0.87491 (18)	0.8760 (3)	0.0248 (4)
H2	0.0551	0.8349	0.8495	0.030*
C3	0.09060 (8)	1.00126 (18)	0.8654 (3)	0.0210 (4)
C4	0.13930 (8)	1.05662 (18)	0.9086 (3)	0.0239 (4)
H4	0.1427	1.1410	0.9053	0.029*
C5	0.18282 (8)	0.98373 (18)	0.9569 (3)	0.0240 (4)
H5	0.2154	1.0215	0.9864	0.029*
C6	0.04255 (8)	1.07256 (18)	0.8045 (3)	0.0208 (4)
C7	0.0000	1.2503 (3)	0.7500	0.0229 (6)
C8	0.0000	1.3860 (3)	0.7500	0.0252 (6)
C9	−0.04675 (9)	1.4505 (2)	0.7877 (3)	0.0327 (5)
H9	−0.0791	1.4101	0.8097	0.039*
C10	−0.04418 (10)	1.5768 (2)	0.7918 (4)	0.0400 (6)
H10	−0.0750	1.6194	0.8257	0.048*
C11	0.20837 (8)	0.67816 (19)	0.6412 (3)	0.0246 (4)
H11	0.2052	0.7617	0.6226	0.029*

	U11	U22	U33	U12	U13	U23
Ni1	0.01931 (18)	0.01621 (18)	0.01840 (18)	0.00276 (15)	−0.00433 (12)	−0.00092 (15)
O1	0.0344 (8)	0.0217 (7)	0.0227 (7)	0.0047 (6)	−0.0086 (6)	−0.0032 (6)
O2	0.0428 (9)	0.0349 (9)	0.0233 (8)	0.0010 (7)	−0.0093 (7)	−0.0037 (7)
O3	0.0350 (8)	0.0216 (7)	0.0224 (7)	−0.0013 (6)	0.0005 (6)	0.0019 (6)
N1	0.0188 (8)	0.0193 (8)	0.0231 (8)	0.0024 (7)	−0.0044 (6)	0.0001 (7)
N2	0.0212 (9)	0.0180 (8)	0.0362 (10)	0.0011 (7)	−0.0062 (7)	−0.0005 (7)
N3	0.0193 (12)	0.0187 (12)	0.0353 (14)	0.000	−0.0059 (10)	0.000
N4	0.0506 (19)	0.0189 (14)	0.059 (2)	0.000	−0.0079 (15)	0.000
C1	0.0238 (10)	0.0154 (10)	0.0332 (11)	−0.0003 (8)	−0.0034 (8)	0.0014 (8)
C2	0.0191 (10)	0.0196 (10)	0.0357 (12)	−0.0029 (8)	−0.0057 (8)	0.0002 (9)
C3	0.0192 (9)	0.0210 (10)	0.0226 (10)	0.0023 (8)	−0.0023 (8)	−0.0013 (8)
C4	0.0228 (10)	0.0159 (9)	0.0330 (11)	0.0000 (8)	−0.0052 (8)	−0.0007 (8)
C5	0.0181 (10)	0.0222 (10)	0.0316 (11)	−0.0020 (8)	−0.0050 (8)	−0.0036 (9)
C6	0.0178 (9)	0.0196 (10)	0.0249 (10)	0.0007 (8)	−0.0012 (8)	−0.0009 (8)
C7	0.0224 (13)	0.0167 (13)	0.0297 (14)	0.000	−0.0021 (11)	0.000
C8	0.0285 (15)	0.0185 (14)	0.0284 (15)	0.000	−0.0066 (12)	0.000
C9	0.0278 (11)	0.0236 (11)	0.0466 (14)	0.0024 (9)	−0.0025 (10)	0.0023 (10)
C10	0.0407 (14)	0.0256 (12)	0.0536 (16)	0.0108 (11)	−0.0052 (12)	−0.0010 (11)
C11	0.0275 (11)	0.0234 (10)	0.0228 (10)	0.0023 (8)	−0.0015 (8)	0.0002 (8)

Ni1—O1i	2.0309 (14)	C1—C2	1.378 (3)
Ni1—O1	2.0309 (14)	C1—H1	0.9300
Ni1—O3i	2.0934 (14)	C2—C3	1.391 (3)
Ni1—O3	2.0935 (14)	C2—H2	0.9300
Ni1—N1	2.1293 (16)	C3—C4	1.385 (3)
Ni1—N1i	2.1294 (16)	C3—C6	1.491 (3)
O1—C11	1.244 (2)	C4—C5	1.387 (3)
O2—C11	1.244 (2)	C4—H4	0.9300
O3—H6	0.8557	C5—H5	0.9300
O3—H7	0.8343	C7—N2ii	1.339 (2)
N1—C1	1.338 (3)	C7—C8	1.489 (4)
N1—C5	1.339 (3)	C8—C9ii	1.385 (3)
N2—C7	1.339 (2)	C8—C9	1.385 (3)
N2—C6	1.339 (3)	C9—C10	1.387 (3)
N3—C6ii	1.332 (2)	C9—H9	0.9300
N3—C6	1.332 (2)	C10—H10	0.9300
N4—C10	1.336 (3)	C11—H11	0.9300
N4—C10ii	1.336 (3)
O1i—Ni1—O1	180.0	C1—C2—H2	120.6
O1i—Ni1—O3i	95.50 (6)	C3—C2—H2	120.6
O1—Ni1—O3i	84.50 (6)	C4—C3—C2	118.34 (18)
O1i—Ni1—O3	84.50 (6)	C4—C3—C6	122.08 (18)
O1—Ni1—O3	95.50 (6)	C2—C3—C6	119.57 (18)
O3i—Ni1—O3	180.0	C3—C4—C5	118.69 (18)
O1i—Ni1—N1	88.64 (6)	C3—C4—H4	120.7
O1—Ni1—N1	91.36 (6)	C5—C4—H4	120.7
O3i—Ni1—N1	87.62 (6)	N1—C5—C4	123.41 (18)
O3—Ni1—N1	92.38 (6)	N1—C5—H5	118.3
O1i—Ni1—N1i	91.36 (6)	C4—C5—H5	118.3
O1—Ni1—N1i	88.64 (6)	N3—C6—N2	125.14 (19)
O3i—Ni1—N1i	92.39 (6)	N3—C6—C3	116.04 (18)
O3—Ni1—N1i	87.61 (6)	N2—C6—C3	118.82 (17)
N1—Ni1—N1i	180.0	N2ii—C7—N2	125.7 (3)
C11—O1—Ni1	127.47 (13)	N2ii—C7—C8	117.17 (13)
Ni1—O3—H6	119.3	N2—C7—C8	117.17 (13)
Ni1—O3—H7	124.0	C9ii—C8—C9	118.5 (3)
H6—O3—H7	106.4	C9ii—C8—C7	120.74 (14)
C1—N1—C5	117.10 (16)	C9—C8—C7	120.74 (14)
C1—N1—Ni1	119.57 (13)	C8—C9—C10	118.5 (2)
C5—N1—Ni1	122.98 (13)	C8—C9—H9	120.8
C7—N2—C6	114.35 (18)	C10—C9—H9	120.8
C6ii—N3—C6	115.4 (2)	N4—C10—C9	123.8 (2)
C10—N4—C10ii	116.6 (3)	N4—C10—H10	118.1
N1—C1—C2	123.56 (18)	C9—C10—H10	118.1
N1—C1—H1	118.2	O2—C11—O1	125.8 (2)
C2—C1—H1	118.2	O2—C11—H11	117.1
C1—C2—C3	118.84 (18)	O1—C11—H11	117.1
O3i—Ni1—O1—C11	125.73 (18)	C3—C4—C5—N1	0.3 (3)
O3—Ni1—O1—C11	−54.27 (18)	C6ii—N3—C6—N2	−0.22 (15)
N1—Ni1—O1—C11	38.26 (18)	C6ii—N3—C6—C3	−179.8 (2)
N1i—Ni1—O1—C11	−141.74 (18)	C7—N2—C6—N3	0.4 (3)
O1i—Ni1—N1—C1	−137.13 (16)	C7—N2—C6—C3	180.00 (15)
O1—Ni1—N1—C1	42.87 (16)	C4—C3—C6—N3	173.55 (17)
O3i—Ni1—N1—C1	−41.57 (15)	C2—C3—C6—N3	−5.0 (3)
O3—Ni1—N1—C1	138.43 (15)	C4—C3—C6—N2	−6.1 (3)
O1i—Ni1—N1—C5	49.91 (16)	C2—C3—C6—N2	175.33 (19)
O1—Ni1—N1—C5	−130.09 (16)	C6—N2—C7—N2ii	−0.19 (13)
O3i—Ni1—N1—C5	145.47 (16)	C6—N2—C7—C8	179.82 (13)
O3—Ni1—N1—C5	−34.53 (16)	N2ii—C7—C8—C9ii	−145.57 (15)
C5—N1—C1—C2	2.8 (3)	N2—C7—C8—C9ii	34.43 (15)
Ni1—N1—C1—C2	−170.57 (17)	N2ii—C7—C8—C9	34.43 (15)
N1—C1—C2—C3	−1.2 (3)	N2—C7—C8—C9	−145.57 (15)
C1—C2—C3—C4	−0.9 (3)	C9ii—C8—C9—C10	−2.10 (17)
C1—C2—C3—C6	177.77 (19)	C7—C8—C9—C10	177.90 (17)
C2—C3—C4—C5	1.3 (3)	C10ii—N4—C10—C9	−2.33 (18)
C6—C3—C4—C5	−177.31 (19)	C8—C9—C10—N4	4.5 (4)
C1—N1—C5—C4	−2.3 (3)	Ni1—O1—C11—O2	−173.47 (16)
Ni1—N1—C5—C4	170.79 (16)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H6···O2iii	0.86	1.96	2.818 (2)	177
O3—H7···O2iv	0.83	1.95	2.777 (2)	174

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H6⋯O2i	0.86	1.96	2.818 (2)	177
O3—H7⋯O2ii	0.83	1.95	2.777 (2)	174

Symmetry codes: (i) ; (ii) .