catena-Poly[[copper(II)-bis-[μ-bis-(pyridin-3-yl)methanone-κN:N']] bis-(tetra-fluorido-borate)].

In the title complex, {[Cu(C(11)H(8)N(2)O)(2)](BF(4))(2)}(n), the Cu(II) ion is situated on an inversion centre and adopts an N(4)F(2) octa-hedral coordination geometry with four N atoms from four different bis-(pyridin-3-yl)methanone ligands at the equatorial sites and two independent tetra-fluoridoborate anions weakly bonded at the axial sites via two F atoms [Cu⋯F = 2.613 (3) Å]. Chains with the bridging ligands are formed along the a axis. C-H⋯F inter-actions stabilize the structure. C-O⋯π inter-actions also occur.

Related literature

For background to coordination chemistry based on pyridyl­methanone derivatives, see: Dendrinou-Samara et al. (2003 ▶); Boudalis et al. (2003 ▶). For transition metal complexes of di-3-pyridinyl­methanone, see: Chen et al. (2005 ▶); Chen & Mak (2005 ▶); Chen et al. (2009 ▶). For a comparable structure, see: Wan et al. (2008 ▶).

Experimental

Crystal data

[Cu(C11H8N2O)2](BF4)2

M = 605.55

Triclinic,

a = 7.5542 (13) Å

b = 8.7861 (15) Å

c = 10.3389 (17) Å

α = 101.280 (2)°

β = 109.236 (2)°

γ = 108.869 (2)°

V = 576.96 (17) Å3

Z = 1

Mo Kα radiation

μ = 1.04 mm−1

T = 296 K

0.31 × 0.20 × 0.12 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2007 ▶) T min = 0.756, T max = 1.000

4090 measured reflections

2857 independent reflections

2638 reflections with I > 2σ(I)

R int = 0.023

Refinement

R[F 2 > 2σ(F 2)] = 0.049

wR(F 2) = 0.135

S = 1.05

2857 reflections

178 parameters

H-atom parameters constrained

Δρmax = 0.85 e Å−3

Δρmin = −0.67 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); 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 and PLATON (Spek, 2009 ▶).

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811050628/bt5715sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811050628/bt5715Isup2.hkl

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

[Cu(C11H8N2O)2](BF4)2	Z = 1
Mr = 605.55	F(000) = 303
Triclinic, P1	Dx = 1.743 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.5542 (13) Å	Cell parameters from 202 reflections
b = 8.7861 (15) Å	θ = 2.2–28.6°
c = 10.3389 (17) Å	µ = 1.04 mm−1
α = 101.280 (2)°	T = 296 K
β = 109.236 (2)°	Needle, blue
γ = 108.869 (2)°	0.31 × 0.20 × 0.12 mm
V = 576.96 (17) Å3

'Bruker ApEXII CCD area-detector' diffractometer	2857 independent reflections
Radiation source: fine-focus sealed tube	2638 reflections with I > 2σ(I)
graphite	Rint = 0.023
ω scans	θmax = 28.6°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −10→10
Tmin = 0.756, Tmax = 1.000	k = −11→6
4090 measured reflections	l = −13→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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.135	H-atom parameters constrained
S = 1.05	w = 1/[σ2(Fo2) + (0.076P)2 + 0.4634P] P = (Fo2 + 2Fc2)/3
2857 reflections	(Δ/σ)max < 0.001
178 parameters	Δρmax = 0.85 e Å−3
0 restraints	Δρmin = −0.67 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 > 2sigma(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	0.5000	0.5000	1.0000	0.02531 (15)
O1	0.7976 (3)	0.5511 (3)	0.4912 (2)	0.0449 (5)
N1	0.5354 (3)	0.4065 (3)	0.8203 (2)	0.0275 (4)
N2	1.3670 (3)	0.6359 (3)	0.8959 (2)	0.0282 (4)
C1	0.3910 (4)	0.2547 (3)	0.7229 (3)	0.0339 (5)
H1A	0.2892	0.1911	0.7467	0.041*
C2	0.3863 (5)	0.1881 (4)	0.5887 (3)	0.0403 (6)
H2A	0.2844	0.0816	0.5242	0.048*
C3	0.5354 (4)	0.2825 (4)	0.5519 (3)	0.0375 (6)
H3A	0.5326	0.2430	0.4607	0.045*
C4	0.6901 (4)	0.4379 (3)	0.6541 (3)	0.0284 (5)
C5	0.6860 (4)	0.4953 (3)	0.7873 (3)	0.0288 (5)
H5A	0.7905	0.5985	0.8559	0.035*
C6	0.8475 (4)	0.5442 (4)	0.6130 (3)	0.0316 (5)
C7	1.0686 (4)	0.6398 (3)	0.7218 (3)	0.0293 (5)
C8	1.1621 (4)	0.5673 (3)	0.8150 (3)	0.0287 (5)
H8A	1.0798	0.4672	0.8220	0.034*
C9	1.4820 (4)	0.7852 (4)	0.8909 (3)	0.0358 (6)
H9A	1.6237	0.8348	0.9476	0.043*
C10	1.3982 (5)	0.8686 (4)	0.8047 (4)	0.0431 (7)
H10A	1.4818	0.9739	0.8063	0.052*
C11	1.1897 (5)	0.7938 (4)	0.7166 (3)	0.0389 (6)
H11A	1.1310	0.8453	0.6548	0.047*
F1	0.8566 (3)	0.7588 (3)	1.0928 (2)	0.0494 (5)
F2	1.1230 (5)	0.8509 (4)	1.3095 (3)	0.1019 (11)
F3	1.1012 (6)	1.0340 (3)	1.1893 (4)	0.0985 (10)
F4	1.1711 (4)	0.8119 (4)	1.1061 (5)	0.1179 (14)
B1	1.0679 (5)	0.8698 (5)	1.1734 (5)	0.0480 (8)

	U11	U22	U33	U12	U13	U23
Cu1	0.0249 (2)	0.0327 (2)	0.0226 (2)	0.01406 (17)	0.01259 (16)	0.01010 (16)
O1	0.0428 (11)	0.0707 (15)	0.0306 (10)	0.0272 (11)	0.0183 (9)	0.0254 (10)
N1	0.0273 (10)	0.0341 (10)	0.0255 (9)	0.0152 (8)	0.0134 (8)	0.0110 (8)
N2	0.0275 (10)	0.0348 (10)	0.0260 (9)	0.0152 (8)	0.0132 (8)	0.0106 (8)
C1	0.0329 (13)	0.0357 (13)	0.0342 (13)	0.0135 (10)	0.0171 (10)	0.0105 (10)
C2	0.0357 (14)	0.0396 (14)	0.0314 (13)	0.0089 (11)	0.0113 (11)	0.0003 (11)
C3	0.0373 (14)	0.0460 (15)	0.0252 (12)	0.0169 (12)	0.0136 (10)	0.0045 (10)
C4	0.0247 (11)	0.0402 (13)	0.0252 (11)	0.0177 (10)	0.0118 (9)	0.0116 (10)
C5	0.0262 (11)	0.0363 (12)	0.0237 (11)	0.0133 (10)	0.0112 (9)	0.0083 (9)
C6	0.0306 (12)	0.0444 (14)	0.0299 (12)	0.0214 (11)	0.0170 (10)	0.0156 (10)
C7	0.0286 (11)	0.0379 (13)	0.0281 (11)	0.0164 (10)	0.0159 (9)	0.0133 (10)
C8	0.0271 (11)	0.0343 (12)	0.0287 (11)	0.0131 (9)	0.0152 (9)	0.0128 (9)
C9	0.0275 (12)	0.0361 (13)	0.0412 (14)	0.0109 (10)	0.0139 (11)	0.0133 (11)
C10	0.0384 (15)	0.0359 (14)	0.0604 (19)	0.0145 (12)	0.0226 (14)	0.0259 (13)
C11	0.0398 (14)	0.0434 (15)	0.0468 (15)	0.0227 (12)	0.0223 (12)	0.0262 (13)
F1	0.0304 (8)	0.0654 (12)	0.0413 (10)	0.0127 (8)	0.0117 (7)	0.0142 (9)
F2	0.101 (2)	0.0750 (17)	0.0580 (15)	0.0260 (16)	−0.0246 (15)	−0.0022 (13)
F3	0.116 (3)	0.0466 (13)	0.127 (3)	0.0285 (15)	0.053 (2)	0.0236 (15)
F4	0.0569 (16)	0.099 (2)	0.167 (3)	0.0172 (15)	0.064 (2)	−0.018 (2)
B1	0.0310 (15)	0.0391 (17)	0.057 (2)	0.0095 (13)	0.0122 (14)	0.0016 (15)

Cu1—N1i	2.017 (2)	C4—C5	1.385 (3)
Cu1—N1	2.017 (2)	C4—C6	1.496 (3)
Cu1—N2ii	2.039 (2)	C5—H5A	0.9300
Cu1—N2iii	2.039 (2)	C6—C7	1.498 (4)
O1—C6	1.210 (3)	C7—C8	1.384 (4)
N1—C1	1.339 (3)	C7—C11	1.390 (4)
N1—C5	1.344 (3)	C8—H8A	0.9300
N2—C9	1.341 (3)	C9—C10	1.384 (4)
N2—C8	1.344 (3)	C9—H9A	0.9300
N2—Cu1iv	2.039 (2)	C10—C11	1.376 (4)
C1—C2	1.380 (4)	C10—H10A	0.9300
C1—H1A	0.9300	C11—H11A	0.9300
C2—C3	1.379 (4)	F1—B1	1.411 (4)
C2—H2A	0.9300	F2—B1	1.390 (5)
C3—C4	1.391 (4)	F3—B1	1.348 (5)
C3—H3A	0.9300	F4—B1	1.352 (5)
N1i—Cu1—N1	180.000 (1)	C4—C5—H5A	119.0
N1i—Cu1—N2ii	91.68 (8)	O1—C6—C4	120.2 (2)
N1—Cu1—N2ii	88.32 (8)	O1—C6—C7	119.8 (2)
N1i—Cu1—N2iii	88.32 (8)	C4—C6—C7	120.0 (2)
N1—Cu1—N2iii	91.68 (8)	C8—C7—C11	118.9 (2)
N2ii—Cu1—N2iii	180.000 (1)	C8—C7—C6	121.1 (2)
C1—N1—C5	118.2 (2)	C11—C7—C6	119.5 (2)
C1—N1—Cu1	118.20 (17)	N2—C8—C7	122.6 (2)
C5—N1—Cu1	123.27 (17)	N2—C8—H8A	118.7
C9—N2—C8	117.9 (2)	C7—C8—H8A	118.7
C9—N2—Cu1iv	121.30 (18)	N2—C9—C10	122.7 (3)
C8—N2—Cu1iv	120.26 (17)	N2—C9—H9A	118.7
N1—C1—C2	123.0 (2)	C10—C9—H9A	118.7
N1—C1—H1A	118.5	C11—C10—C9	119.2 (3)
C2—C1—H1A	118.5	C11—C10—H10A	120.4
C3—C2—C1	118.8 (3)	C9—C10—H10A	120.4
C3—C2—H2A	120.6	C10—C11—C7	118.6 (3)
C1—C2—H2A	120.6	C10—C11—H11A	120.7
C2—C3—C4	118.7 (2)	C7—C11—H11A	120.7
C2—C3—H3A	120.7	F3—B1—F4	114.2 (4)
C4—C3—H3A	120.7	F3—B1—F2	109.2 (3)
C5—C4—C3	119.1 (2)	F4—B1—F2	108.9 (4)
C5—C4—C6	121.7 (2)	F3—B1—F1	111.6 (3)
C3—C4—C6	119.0 (2)	F4—B1—F1	106.8 (3)
N1—C5—C4	122.0 (2)	F2—B1—F1	105.8 (3)
N1—C5—H5A	119.0
N1i—Cu1—N1—C1	−85 (100)	C3—C4—C6—O1	37.1 (4)
N2ii—Cu1—N1—C1	−95.5 (2)	C5—C4—C6—C7	42.9 (4)
N2iii—Cu1—N1—C1	84.5 (2)	C3—C4—C6—C7	−141.6 (3)
N1i—Cu1—N1—C5	89 (100)	O1—C6—C7—C8	−138.8 (3)
N2ii—Cu1—N1—C5	78.4 (2)	C4—C6—C7—C8	39.9 (3)
N2iii—Cu1—N1—C5	−101.6 (2)	O1—C6—C7—C11	32.6 (4)
C5—N1—C1—C2	−2.1 (4)	C4—C6—C7—C11	−148.6 (3)
Cu1—N1—C1—C2	172.0 (2)	C9—N2—C8—C7	3.7 (4)
N1—C1—C2—C3	−0.7 (5)	Cu1iv—N2—C8—C7	−168.10 (19)
C1—C2—C3—C4	2.8 (5)	C11—C7—C8—N2	−3.2 (4)
C2—C3—C4—C5	−2.0 (4)	C6—C7—C8—N2	168.3 (2)
C2—C3—C4—C6	−177.6 (3)	C8—N2—C9—C10	−1.0 (4)
C1—N1—C5—C4	2.9 (4)	Cu1iv—N2—C9—C10	170.7 (2)
Cu1—N1—C5—C4	−170.93 (18)	N2—C9—C10—C11	−2.2 (5)
C3—C4—C5—N1	−0.9 (4)	C9—C10—C11—C7	2.7 (5)
C6—C4—C5—N1	174.6 (2)	C8—C7—C11—C10	−0.1 (4)
C5—C4—C6—O1	−138.3 (3)	C6—C7—C11—C10	−171.7 (3)

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2A···F2v	0.93	2.32	3.182 (3)	154
C10—H10A···F4vi	0.93	2.41	3.228 (2)	147

C═O···Cg	O···Cg	C···Cg	C═O···Cg
C6═O1···Cg1iv	3.123 (4)	4.019 (3)	130.79 (2)
C6═O1···Cg2v	3.237 (3)	4.123 (2)	130.20 (1)

Table 1

Selected bond lengths (Å)

Cu1—N1	2.017 (2)
Cu1—N2i	2.039 (2)

Symmetry codes: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C2—H2A⋯F2ii	0.93	2.32	3.182 (3)	154
C10—H10A⋯F4iii	0.93	2.41	3.228 (2)	147

Symmetry codes: (ii) ; (iii) .

Table 3

C=O⋯π-electron ring inter­actions (Å, °)

Cg1 and Cg2, are the centroids of the N1/C1–C5 and N2/C7–C11 rings, respectively.

C=O⋯Cg	O⋯Cg	C⋯Cg	C=O⋯Cg
C6=O1⋯Cg1iv	3.123 (4)	4.019 (3)	130.79 (2)
C6=O1⋯Cg2v	3.237 (3)	4.123 (2)	130.20 (1)

Symmetry codes: (iv) ; (v) .