Bis[5-(pyridin-2-yl-κN)tetra-zolido-κN (1)]copper(II).

In the title complex, [Cu(C6H4N5)2], the Cu(II) ion lies on an inversion center and is coordinated by two chelating 5-(pyridin-2-yl)tetra-zolide ligands in a slightly distorted square-planar coordination geometry. In the crystal, π-π stacking inter-actions, with centroid-centroid distances in the range 3.4301 (14)-3.4387 (13) Å, link the complex mol-ecules along [101].

Related literature

For background to coordination complexes, see: Lu et al. (2011 ▶); Yang et al. (2012 ▶).

Experimental

Crystal data

[Cu(C6H4N5)2]

M = 355.82

Monoclinic,

a = 5.5391 (9) Å

b = 13.128 (2) Å

c = 8.7950 (15) Å

β = 97.650 (3)°

V = 633.88 (18) Å3

Z = 2

Mo Kα radiation

μ = 1.74 mm−1

T = 291 K

0.44 × 0.35 × 0.30 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.486, T max = 0.593

3328 measured reflections

1241 independent reflections

1063 reflections with I > 2σ(I)

R int = 0.037

Refinement

R[F 2 > 2σ(F 2)] = 0.034

wR(F 2) = 0.087

S = 1.03

1241 reflections

106 parameters

H-atom parameters constrained

Δρmax = 0.48 e Å−3

Δρmin = −0.42 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2006 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEPII (Johnson, 1976 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I. DOI: 10.1107/S1600536814002062/lh5686sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536814002062/lh5686Isup2.hkl

CCDC reference:

Additional supporting information: crystallographic information; 3D view; checkCIF report

[Cu(C6H4N5)2]	F(000) = 358
Mr = 355.82	Dx = 1.864 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 5.5391 (9) Å	Cell parameters from 1641 reflections
b = 13.128 (2) Å	θ = 2.3–25.1°
c = 8.7950 (15) Å	µ = 1.74 mm−1
β = 97.650 (3)°	T = 291 K
V = 633.88 (18) Å3	Block, blue
Z = 2	0.44 × 0.35 × 0.30 mm

Rigaku R-AXIS RAPID diffractometer	1241 independent reflections
Radiation source: fine-focus sealed tube	1063 reflections with I > 2σ(I)
Detector resolution: 10 pixels mm-1	Rint = 0.037
ω scan	θmax = 26.0°, θmin = 2.8°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −6→6
Tmin = 0.486, Tmax = 0.593	k = −9→16
3328 measured reflections	l = −10→10

Refinement on F2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.034	H-atom parameters constrained
wR(F2) = 0.087	w = 1/[σ2(Fo2) + (0.055P)2] where P = (Fo2 + 2Fc2)/3
S = 1.03	(Δ/σ)max < 0.001
1241 reflections	Δρmax = 0.48 e Å−3
106 parameters	Δρmin = −0.42 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.

	x	y	z	Uiso*/Ueq
Cu1	0.0000	0.5000	0.5000	0.03232 (18)
N3	0.4142 (4)	0.54997 (16)	0.3062 (2)	0.0405 (5)
N5	0.5268 (4)	0.39183 (15)	0.2804 (2)	0.0396 (5)
N1	0.0300 (3)	0.34667 (17)	0.49523 (18)	0.0316 (5)
C5	0.2056 (4)	0.31234 (17)	0.4168 (2)	0.0303 (5)
N2	0.2605 (4)	0.49021 (12)	0.3709 (2)	0.0325 (5)
C6	0.3376 (4)	0.39545 (17)	0.3530 (2)	0.0311 (5)
C4	0.2523 (4)	0.21184 (17)	0.3970 (3)	0.0389 (6)
H4	0.3775	0.1913	0.3433	0.047*
N4	0.5743 (5)	0.49081 (14)	0.2522 (3)	0.0430 (6)
C1	−0.1079 (4)	0.27709 (18)	0.5552 (3)	0.0376 (6)
H1	−0.2307	0.2990	0.6099	0.045*
C3	0.1085 (5)	0.14121 (19)	0.4590 (3)	0.0426 (6)
H3	0.1346	0.0719	0.4471	0.051*
C2	−0.0724 (5)	0.17453 (18)	0.5379 (3)	0.0421 (6)
H2	−0.1714	0.1279	0.5797	0.051*

	U11	U22	U33	U12	U13	U23
Cu1	0.0308 (3)	0.0254 (3)	0.0450 (3)	0.00163 (14)	0.02087 (19)	0.00056 (15)
N3	0.0396 (12)	0.0350 (12)	0.0520 (13)	−0.0013 (10)	0.0251 (10)	0.0024 (10)
N5	0.0390 (11)	0.0353 (11)	0.0491 (12)	−0.0004 (9)	0.0231 (9)	−0.0020 (9)
N1	0.0297 (10)	0.0279 (11)	0.0393 (11)	0.0002 (7)	0.0128 (9)	0.0002 (7)
C5	0.0277 (11)	0.0298 (12)	0.0351 (11)	−0.0005 (9)	0.0105 (9)	−0.0012 (9)
N2	0.0316 (11)	0.0285 (11)	0.0410 (12)	−0.0005 (7)	0.0180 (9)	0.0007 (7)
C6	0.0301 (12)	0.0283 (11)	0.0369 (12)	0.0000 (9)	0.0119 (9)	−0.0027 (9)
C4	0.0399 (13)	0.0331 (13)	0.0473 (14)	0.0015 (10)	0.0190 (11)	−0.0042 (10)
N4	0.0422 (13)	0.0370 (13)	0.0562 (14)	−0.0011 (8)	0.0298 (11)	−0.0010 (9)
C1	0.0347 (12)	0.0342 (13)	0.0470 (14)	−0.0003 (10)	0.0176 (11)	0.0009 (10)
C3	0.0496 (15)	0.0266 (12)	0.0556 (15)	0.0015 (11)	0.0216 (13)	−0.0033 (11)
C2	0.0461 (14)	0.0324 (14)	0.0512 (15)	−0.0061 (11)	0.0193 (12)	0.0030 (11)

Cu1—N2	1.956 (2)	C5—C4	1.360 (3)
Cu1—N2i	1.956 (2)	C5—C6	1.466 (3)
Cu1—N1i	2.021 (2)	N2—C6	1.331 (3)
Cu1—N1	2.021 (2)	C4—C3	1.381 (3)
N3—N4	1.314 (3)	C4—H4	0.9300
N3—N2	1.339 (3)	C1—C2	1.372 (3)
N5—C6	1.299 (3)	C1—H1	0.9300
N5—N4	1.355 (2)	C3—C2	1.364 (4)
N1—C1	1.343 (3)	C3—H3	0.9300
N1—C5	1.343 (3)	C2—H2	0.9300
N2—Cu1—N2i	180.0	N5—C6—N2	112.6 (2)
N2—Cu1—N1i	98.42 (7)	N5—C6—C5	129.6 (2)
N2i—Cu1—N1i	81.58 (7)	N2—C6—C5	117.8 (2)
N2—Cu1—N1	81.58 (7)	C5—C4—C3	118.1 (2)
N2i—Cu1—N1	98.42 (7)	C5—C4—H4	120.9
N1i—Cu1—N1	180.0	C3—C4—H4	120.9
N4—N3—N2	107.76 (19)	N3—N4—N5	110.1 (2)
C6—N5—N4	104.1 (2)	N1—C1—C2	121.8 (2)
C1—N1—C5	117.5 (2)	N1—C1—H1	119.1
C1—N1—Cu1	128.11 (16)	C2—C1—H1	119.1
C5—N1—Cu1	114.33 (15)	C2—C3—C4	119.1 (2)
N1—C5—C4	123.7 (2)	C2—C3—H3	120.4
N1—C5—C6	112.3 (2)	C4—C3—H3	120.4
C4—C5—C6	124.1 (2)	C3—C2—C1	119.8 (2)
C6—N2—N3	105.40 (19)	C3—C2—H2	120.1
C6—N2—Cu1	113.75 (15)	C1—C2—H2	120.1
N3—N2—Cu1	140.20 (15)