catena-Poly[[[4,6-bis-(2-pyrid-yl)-1,3,5-triazin-2-olato]copper(II)]-μ-chlorido].

The title compound, [Cu(C(13)H(8)N(5)O)Cl](n), has a chain structure parallel to [100] with Cu(2+) cations in a trigonal-bipyramidal coordination environment. The ligand adopts a tridentate tripyridyl coordination mode and a chloride ion acts as a bridge. The chains are linked via weak C-H⋯O and C-H⋯Cl hydrogen bonds into a three-dimensional supra-molecular network.

Related literature

For background to rigid multidentate polypyridyl ligands containing a triazine ring as a bridge, see: Zhou, Li, Zheng et al. (2006 ▶); Zhou, Li, Wu et al. (2006 ▶). For the synthesis of the ligand, see: Wieprecht et al. (2005 ▶). For complexes based on the ligand, see: Cao et al. (2008 ▶, 2009 ▶).

Experimental

Crystal data

[Cu(C13n class="Species">H8N5O)Cl]

M = 349.23

Monoclinic,

a = 3.7687 (13) Å

b = 13.698 (5) Å

c = 11.852 (4) Å

β = 92.851 (6)°

V = 611.1 (4) Å3

Z = 2

Mo Kα radiation

μ = 2.01 mm−1

T = 293 K

0.09 × 0.09 × 0.07 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.840, T max = 0.872

3063 measured reflections

1109 independent reflections

952 reflections with I > 2σ(I)

R int = 0.030

Refinement

R[F 2 > 2σ(F 2)] = 0.033

wR(F 2) = 0.085

S = 1.03

1109 reflections

103 parameters

H-atom parameters constrained

Δρmax = 0.49 e Å−3

Δρmin = −0.27 e Å−3

Data collection: SMART (Bruker, 2005 ▶); cell refinement: SAINT (Bruker, 2005 ▶); 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/S1600536811016989/aa2005sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811016989/aa2005Isup2.hkl

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

[Cu(C13H8N5O)Cl]	F(000) = 350
Mr = 349.23	Dx = 1.898 Mg m−3
Monoclinic, P21/m	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yb	Cell parameters from 1109 reflections
a = 3.7687 (13) Å	θ = 2.3–25.0°
b = 13.698 (5) Å	µ = 2.01 mm−1
c = 11.852 (4) Å	T = 293 K
β = 92.851 (6)°	Block, green
V = 611.1 (4) Å3	0.09 × 0.09 × 0.07 mm
Z = 2

Bruker SMART APEX CCD area-detector diffractometer	1109 independent reflections
Radiation source: fine-focus sealed tube	952 reflections with I > 2σ(I)
graphite	Rint = 0.030
φ and ω scans	θmax = 25.0°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −4→4
Tmin = 0.840, Tmax = 0.872	k = −16→16
3063 measured reflections	l = −14→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)] = 0.033	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085	H-atom parameters constrained
S = 1.03	w = 1/[σ2(Fo2) + (0.0528P)2] where P = (Fo2 + 2Fc2)/3
1109 reflections	(Δ/σ)max < 0.001
103 parameters	Δρmax = 0.49 e Å−3
0 restraints	Δρmin = −0.27 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
Cu1	0.39787 (13)	0.2500	0.32504 (4)	0.0267 (2)
Cl1	0.0169 (3)	0.2500	0.46244 (8)	0.0325 (3)
O1	1.0547 (10)	0.2500	−0.1071 (3)	0.0457 (9)
N1	0.4310 (6)	0.39688 (17)	0.29470 (19)	0.0252 (5)
N2	0.6066 (9)	0.2500	0.1827 (3)	0.0288 (8)
N3	0.8356 (7)	0.33967 (17)	0.03443 (19)	0.0295 (6)
C1	0.3326 (8)	0.4686 (2)	0.3618 (3)	0.0294 (7)
H1A	0.2282	0.4523	0.4316	0.035*
C2	0.3786 (8)	0.5661 (2)	0.3345 (2)	0.0353 (8)
H2A	0.3090	0.6168	0.3849	0.042*
C3	0.5252 (9)	0.5888 (2)	0.2342 (3)	0.0357 (8)
H3A	0.5538	0.6559	0.2130	0.043*
C4	0.6294 (8)	0.5153 (2)	0.1635 (2)	0.0304 (7)
H4A	0.7350	0.5298	0.0934	0.036*
C5	0.5795 (7)	0.4205 (2)	0.1963 (2)	0.0249 (7)
C6	0.6831 (8)	0.3335 (2)	0.1299 (2)	0.0249 (6)
C7	0.9152 (11)	0.2500	−0.0159 (3)	0.0308 (10)

	U11	U22	U33	U12	U13	U23
Cu1	0.0324 (3)	0.0226 (3)	0.0256 (3)	0.000	0.0083 (2)	0.000
Cl1	0.0327 (6)	0.0348 (6)	0.0312 (6)	0.000	0.0117 (4)	0.000
O1	0.063 (2)	0.0376 (19)	0.0392 (19)	0.000	0.0247 (16)	0.000
N1	0.0264 (14)	0.0236 (13)	0.0257 (12)	−0.0008 (10)	0.0025 (10)	0.0006 (10)
N2	0.042 (2)	0.0183 (18)	0.0272 (19)	0.000	0.0114 (16)	0.000
N3	0.0319 (15)	0.0318 (15)	0.0254 (13)	−0.0008 (11)	0.0069 (11)	0.0019 (10)
C1	0.0306 (17)	0.0287 (17)	0.0290 (15)	0.0014 (13)	0.0031 (12)	−0.0039 (12)
C2	0.0368 (19)	0.0290 (17)	0.0400 (19)	0.0052 (14)	0.0000 (15)	−0.0083 (14)
C3	0.039 (2)	0.0246 (17)	0.0434 (19)	−0.0013 (13)	−0.0019 (15)	0.0045 (13)
C4	0.0325 (18)	0.0238 (16)	0.0347 (17)	−0.0035 (13)	0.0011 (14)	0.0032 (12)
C5	0.0224 (16)	0.0266 (16)	0.0255 (15)	0.0002 (12)	−0.0012 (12)	0.0005 (11)
C6	0.0222 (15)	0.0254 (16)	0.0268 (15)	−0.0009 (12)	−0.0020 (12)	0.0016 (12)
C7	0.030 (2)	0.038 (3)	0.024 (2)	0.000	0.0038 (18)	0.000

Cu1—N2	1.896 (3)	N3—C7	1.405 (3)
Cu1—N1i	2.049 (2)	C1—C2	1.387 (4)
Cu1—N1	2.049 (2)	C1—H1A	0.9602
Cu1—Cl1	2.2239 (12)	C2—C3	1.371 (4)
Cu1—Cl1ii	2.778 (2)	C2—H2A	0.9602
O1—C7	1.225 (5)	C3—C4	1.380 (4)
N1—C1	1.329 (4)	C3—H3A	0.9603
N1—C5	1.358 (4)	C4—C5	1.371 (4)
N2—C6i	1.343 (3)	C4—H4A	0.9602
N2—C6	1.343 (3)	C5—C6	1.491 (4)
N3—C6	1.297 (4)	C7—N3i	1.405 (3)
N2—Cu1—N1i	79.18 (7)	C3—C2—C1	118.8 (3)
N2—Cu1—N1	79.18 (7)	C3—C2—H2A	120.6
N1i—Cu1—N1	158.25 (13)	C1—C2—H2A	120.6
N2—Cu1—Cl1	164.32 (11)	C2—C3—C4	120.0 (3)
N1i—Cu1—Cl1	100.12 (7)	C2—C3—H3A	120.0
N1—Cu1—Cl1	100.12 (7)	C4—C3—H3A	120.0
Cl1ii—Cu1—Cl1	100.12 (7)	C5—C4—C3	118.2 (3)
Cl1ii—Cu1—N1	100.12 (7)	C5—C4—H4A	120.6
Cl1ii—Cu1—N2	100.12 (7)	C3—C4—H4A	121.2
C1—N1—C5	118.5 (3)	N1—C5—C4	122.5 (3)
C1—N1—Cu1	126.9 (2)	N1—C5—C6	113.1 (2)
C5—N1—Cu1	114.60 (19)	C4—C5—C6	124.3 (3)
C6i—N2—C6	116.9 (3)	N3—C6—N2	125.2 (3)
C6i—N2—Cu1	121.53 (17)	N3—C6—C5	123.2 (2)
C6—N2—Cu1	121.53 (17)	N2—C6—C5	111.5 (3)
C6—N3—C7	115.3 (2)	O1—C7—N3	119.01 (17)
N1—C1—C2	122.1 (3)	O1—C7—N3i	119.01 (17)
N1—C1—H1A	118.8	N3—C7—N3i	122.0 (3)
C2—C1—H1A	119.1

D—H···A	D—H	H···A	D···A	D—H···A
C3—H3A···O1iii	0.96	2.37	3.145 (2)	138
C2—H2A···Cl1iv	0.96	2.89	3.836 (3)	170

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C3—H3A⋯O1i	0.96	2.37	3.145 (2)	138
C2—H2A⋯Cl1ii	0.96	2.89	3.836 (3)	170

Symmetry codes: (i) ; (ii) .