catena-Poly[[copper(I)-di-μ-trans-1-(2-pyrid­yl)-2-(4-pyrid­yl)ethyl­ene-κ²N²:N⁴;κ²N⁴:N²] tetra­fluoro­borate]

In the title complex, {[Cu(C₁₂H₁₀N₂)₂]BF₄}_n, each copper(I) centre is tetra­hedrally coordinated by N atoms from four bridging trans-1-(2-pyrid­yl)-2-(4-pyrid­yl)ethyl­ene (TPPE) ligands. The ligands bridge adjacent copper(I) centres to form one-dimensional folded chains. Adjacent uniform chains are further inter­linked into a three-dimensional framework through weak C—H...F inter­actions.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.046
• wR factor = 0.111
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         B1

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

catena-Poly[[copper(I)-di-µ-trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene- κ²N²:N⁴;κ²N⁴:N²] tetrafluoroborate]

Crystal data

[Cu(C12H10N2)2]BF4	F(000) = 1048
Mr = 514.79	Dx = 1.494 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 9.9969 (6) Å	Cell parameters from 10795 reflections
b = 16.5736 (10) Å	θ = 3–23°
c = 14.6322 (9) Å	µ = 1.01 mm^−1
β = 109.248 (1)°	T = 293 K
V = 2288.8 (2) Å^3	Block, dark red
Z = 4	0.39 × 0.25 × 0.14 mm

Data collection

Bruker SMART CCD 1K area-detector diffractometer	4045 independent reflections
Radiation source: fine-focus sealed tube	2273 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.047
Detector resolution: 100 pixels mm^-1	θmax = 25.0°, θmin = 1.9°
φ and ω scans	h = −11→11
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −17→19
Tmin = 0.696, Tmax = 0.869	l = −17→17
12314 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.046	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.111	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0457P)^2] where P = (Fo^2 + 2Fc^2)/3
4045 reflections	(Δ/σ)max < 0.001
307 parameters	Δρmax = 0.38 e Å^−3
0 restraints	Δρmin = −0.32 e Å^−3

Special details

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.36504 (5)	0.25142 (3)	0.37368 (3)	0.06085 (18)
N1	0.1581 (3)	0.21134 (17)	0.3140 (2)	0.0529 (8)
N2	0.4761 (3)	−0.17416 (16)	0.5516 (2)	0.0506 (8)
C1	0.0651 (4)	0.2693 (2)	0.2702 (3)	0.0638 (11)
H1A	0.1014	0.3182	0.2579	0.077*
C2	−0.0777 (4)	0.2617 (2)	0.2427 (3)	0.0628 (11)
H2A	−0.1366	0.3044	0.2131	0.075*
C3	−0.1338 (4)	0.1895 (2)	0.2595 (3)	0.0572 (10)
H3A	−0.2312	0.1822	0.2419	0.069*
C4	−0.0414 (4)	0.1284 (2)	0.3031 (2)	0.0490 (9)
H4A	−0.0768	0.0791	0.3151	0.059*
C5	0.1026 (4)	0.13966 (19)	0.3291 (2)	0.0459 (9)
C6	0.2040 (4)	0.07448 (19)	0.3701 (2)	0.0486 (9)
H6A	0.2887	0.0752	0.3568	0.058*
C7	0.1849 (4)	0.0148 (2)	0.4245 (2)	0.0513 (9)
H7A	0.1012	0.0152	0.4392	0.062*
C8	0.2832 (4)	−0.05203 (19)	0.4638 (2)	0.0464 (9)
C9	0.2741 (4)	−0.0952 (2)	0.5420 (3)	0.0629 (11)
H9A	0.2016	−0.0842	0.5669	0.075*
C10	0.3711 (4)	−0.1541 (2)	0.5835 (3)	0.0656 (11)
H10A	0.3628	−0.1815	0.6368	0.079*
C11	0.4811 (4)	−0.1350 (2)	0.4733 (3)	0.0535 (10)
H11A	0.5509	−0.1497	0.4472	0.064*
C12	0.3890 (4)	−0.0742 (2)	0.4286 (3)	0.0519 (9)
H12A	0.3984	−0.0483	0.3747	0.062*
N3	0.4063 (3)	0.28007 (18)	0.2433 (2)	0.0573 (8)
N4	0.6260 (4)	0.66026 (17)	0.5260 (2)	0.0541 (8)
C13	0.3884 (5)	0.2196 (2)	0.1801 (3)	0.0677 (11)
H13A	0.3334	0.1758	0.1857	0.081*
C14	0.4467 (5)	0.2186 (3)	0.1075 (3)	0.0772 (13)
H14A	0.4297	0.1758	0.0640	0.093*
C15	0.5300 (5)	0.2816 (3)	0.1007 (3)	0.0815 (13)
H15A	0.5732	0.2818	0.0532	0.098*
C16	0.5499 (4)	0.3451 (2)	0.1643 (3)	0.0687 (12)
H16A	0.6061	0.3887	0.1600	0.082*
C17	0.4858 (4)	0.3434 (2)	0.2346 (3)	0.0551 (10)
C18	0.4904 (4)	0.4130 (2)	0.3017 (3)	0.0606 (11)
H18A	0.4095	0.4239	0.3177	0.073*
C19	0.6007 (5)	0.4589 (2)	0.3388 (3)	0.0688 (11)
H19A	0.6818	0.4469	0.3237	0.083*
C20	0.6072 (5)	0.5288 (2)	0.4034 (3)	0.0572 (10)
C21	0.7346 (5)	0.5579 (2)	0.4598 (3)	0.0682 (11)
H21A	0.8179	0.5341	0.4579	0.082*
C22	0.7401 (5)	0.6222 (2)	0.5191 (3)	0.0648 (11)
H22A	0.8289	0.6407	0.5571	0.078*
C23	0.5005 (4)	0.6334 (2)	0.4690 (3)	0.0555 (10)
H23A	0.4193	0.6599	0.4707	0.067*
C24	0.4847 (4)	0.5681 (2)	0.4076 (3)	0.0589 (10)
H24A	0.3952	0.5506	0.3699	0.071*
B1	0.5483 (6)	−0.0098 (3)	0.2181 (4)	0.0737 (15)
F1	0.4152 (3)	0.0041 (2)	0.2198 (2)	0.1280 (11)
F2	0.5481 (3)	−0.05683 (16)	0.1409 (2)	0.1010 (9)
F3	0.6225 (3)	−0.05003 (15)	0.3033 (2)	0.1138 (10)
F4	0.6183 (3)	0.06071 (15)	0.2170 (2)	0.1156 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0582 (3)	0.0462 (3)	0.0687 (3)	0.0017 (2)	0.0081 (2)	0.0021 (2)
N1	0.0517 (19)	0.0365 (16)	0.062 (2)	−0.0026 (15)	0.0079 (16)	0.0050 (14)
N2	0.055 (2)	0.0389 (17)	0.055 (2)	0.0024 (14)	0.0135 (16)	0.0032 (15)
C1	0.060 (3)	0.039 (2)	0.082 (3)	−0.0042 (18)	0.009 (2)	0.0092 (19)
C2	0.056 (3)	0.047 (3)	0.076 (3)	0.0091 (19)	0.009 (2)	0.0088 (19)
C3	0.049 (2)	0.051 (2)	0.070 (3)	0.0025 (19)	0.018 (2)	0.001 (2)
C4	0.055 (2)	0.038 (2)	0.057 (2)	−0.0024 (17)	0.021 (2)	0.0007 (17)
C5	0.055 (2)	0.035 (2)	0.044 (2)	0.0009 (17)	0.0107 (18)	−0.0021 (15)
C6	0.048 (2)	0.040 (2)	0.053 (2)	−0.0028 (16)	0.0114 (18)	0.0010 (17)
C7	0.048 (2)	0.046 (2)	0.060 (2)	0.0008 (17)	0.0175 (19)	0.0022 (18)
C8	0.048 (2)	0.035 (2)	0.053 (2)	−0.0016 (16)	0.0134 (19)	0.0001 (17)
C9	0.059 (3)	0.064 (3)	0.076 (3)	0.012 (2)	0.035 (2)	0.023 (2)
C10	0.065 (3)	0.067 (3)	0.069 (3)	0.008 (2)	0.029 (2)	0.025 (2)
C11	0.054 (3)	0.053 (2)	0.054 (3)	0.0069 (19)	0.019 (2)	0.0025 (19)
C12	0.061 (3)	0.051 (2)	0.045 (2)	0.0021 (19)	0.0191 (19)	0.0063 (18)
N3	0.064 (2)	0.0440 (18)	0.053 (2)	−0.0012 (15)	0.0046 (16)	0.0052 (16)
N4	0.056 (2)	0.0474 (18)	0.058 (2)	−0.0004 (16)	0.0178 (17)	0.0028 (15)
C13	0.075 (3)	0.049 (2)	0.066 (3)	−0.004 (2)	0.005 (2)	−0.002 (2)
C14	0.094 (4)	0.061 (3)	0.071 (3)	0.009 (3)	0.019 (3)	−0.011 (2)
C15	0.085 (4)	0.086 (3)	0.078 (3)	0.019 (3)	0.034 (3)	0.002 (3)
C16	0.066 (3)	0.059 (3)	0.080 (3)	0.001 (2)	0.023 (3)	0.006 (2)
C17	0.055 (3)	0.047 (2)	0.055 (3)	0.0027 (19)	0.007 (2)	0.0084 (19)
C18	0.066 (3)	0.057 (3)	0.054 (3)	−0.007 (2)	0.013 (2)	0.016 (2)
C19	0.068 (3)	0.071 (3)	0.064 (3)	0.002 (2)	0.017 (2)	0.012 (2)
C20	0.082 (3)	0.040 (2)	0.054 (3)	0.007 (2)	0.030 (2)	0.0084 (18)
C21	0.065 (3)	0.064 (3)	0.073 (3)	0.001 (2)	0.019 (2)	−0.002 (2)
C22	0.060 (3)	0.060 (3)	0.074 (3)	0.002 (2)	0.021 (2)	0.004 (2)
C23	0.062 (3)	0.044 (2)	0.059 (3)	0.0043 (19)	0.018 (2)	0.0074 (19)
C24	0.067 (3)	0.058 (2)	0.046 (2)	−0.007 (2)	0.011 (2)	0.0047 (19)
B1	0.083 (4)	0.054 (3)	0.090 (4)	−0.004 (3)	0.035 (3)	−0.002 (3)
F1	0.093 (2)	0.173 (3)	0.136 (3)	0.015 (2)	0.062 (2)	0.019 (2)
F2	0.102 (2)	0.101 (2)	0.105 (2)	−0.0309 (16)	0.0400 (18)	−0.0252 (17)
F3	0.151 (3)	0.0751 (18)	0.106 (2)	0.0160 (18)	0.030 (2)	0.0009 (16)
F4	0.158 (3)	0.0634 (17)	0.149 (3)	−0.0358 (17)	0.082 (2)	−0.0100 (16)

Geometric parameters (Å, º)

Cu1—N2^i	2.052 (3)	N3—C13	1.335 (5)
Cu1—N4^ii	2.054 (3)	N3—C17	1.347 (4)
Cu1—N1	2.072 (3)	N4—C23	1.334 (4)
Cu1—N3	2.133 (3)	N4—C22	1.337 (5)
N1—C1	1.343 (4)	N4—Cu1^ii	2.054 (3)
N1—C5	1.360 (4)	C13—C14	1.369 (6)
N2—C10	1.323 (4)	C13—H13A	0.9300
N2—C11	1.332 (4)	C14—C15	1.361 (6)
N2—Cu1^i	2.052 (3)	C14—H14A	0.9300
C1—C2	1.356 (5)	C15—C16	1.375 (6)
C1—H1A	0.9300	C15—H15A	0.9300
C2—C3	1.378 (5)	C16—C17	1.380 (5)
C2—H2A	0.9300	C16—H16A	0.9300
C3—C4	1.377 (5)	C17—C18	1.506 (5)
C3—H3A	0.9300	C18—C19	1.302 (5)
C4—C5	1.376 (5)	C18—H18A	0.9300
C4—H4A	0.9300	C19—C20	1.483 (5)
C5—C6	1.467 (4)	C19—H19A	0.9300
C6—C7	1.322 (4)	C20—C21	1.358 (5)
C6—H6A	0.9300	C20—C24	1.405 (5)
C7—C8	1.467 (5)	C21—C22	1.364 (5)
C7—H7A	0.9300	C21—H21A	0.9300
C8—C12	1.370 (5)	C22—H22A	0.9300
C8—C9	1.377 (5)	C23—C24	1.382 (5)
C9—C10	1.369 (5)	C23—H23A	0.9300
C9—H9A	0.9300	C24—H24A	0.9300
C10—H10A	0.9300	B1—F1	1.358 (6)
C11—C12	1.377 (5)	B1—F4	1.365 (5)
C11—H11A	0.9300	B1—F2	1.372 (6)
C12—H12A	0.9300	B1—F3	1.393 (6)
N2^i—Cu1—N4^ii	102.70 (12)	C13—N3—C17	117.9 (4)
N2^i—Cu1—N1	120.96 (11)	C13—N3—Cu1	115.5 (3)
N4^ii—Cu1—N1	109.40 (12)	C17—N3—Cu1	123.5 (3)
N2^i—Cu1—N3	105.74 (12)	C23—N4—C22	116.5 (3)
N4^ii—Cu1—N3	120.31 (11)	C23—N4—Cu1^ii	119.7 (3)
N1—Cu1—N3	98.91 (11)	C22—N4—Cu1^ii	123.6 (3)
C1—N1—C5	116.6 (3)	N3—C13—C14	123.5 (4)
C1—N1—Cu1	114.2 (2)	N3—C13—H13A	118.2
C5—N1—Cu1	128.0 (2)	C14—C13—H13A	118.2
C10—N2—C11	116.1 (3)	C15—C14—C13	118.4 (4)
C10—N2—Cu1^i	122.2 (3)	C15—C14—H14A	120.8
C11—N2—Cu1^i	121.3 (3)	C13—C14—H14A	120.8
N1—C1—C2	124.8 (3)	C14—C15—C16	119.5 (4)
N1—C1—H1A	117.6	C14—C15—H15A	120.2
C2—C1—H1A	117.6	C16—C15—H15A	120.2
C1—C2—C3	118.5 (3)	C15—C16—C17	119.4 (4)
C1—C2—H2A	120.7	C15—C16—H16A	120.3
C3—C2—H2A	120.7	C17—C16—H16A	120.3
C4—C3—C2	118.2 (4)	N3—C17—C16	121.3 (4)
C4—C3—H3A	120.9	N3—C17—C18	115.3 (3)
C2—C3—H3A	120.9	C16—C17—C18	123.3 (4)
C3—C4—C5	120.6 (3)	C19—C18—C17	124.0 (4)
C3—C4—H4A	119.7	C19—C18—H18A	118.0
C5—C4—H4A	119.7	C17—C18—H18A	118.0
N1—C5—C4	121.3 (3)	C18—C19—C20	125.1 (4)
N1—C5—C6	116.5 (3)	C18—C19—H19A	117.5
C4—C5—C6	122.2 (3)	C20—C19—H19A	117.5
C7—C6—C5	125.4 (3)	C21—C20—C24	117.7 (4)
C7—C6—H6A	117.3	C21—C20—C19	120.0 (4)
C5—C6—H6A	117.3	C24—C20—C19	122.3 (4)
C6—C7—C8	126.2 (3)	C20—C21—C22	119.8 (4)
C6—C7—H7A	116.9	C20—C21—H21A	120.1
C8—C7—H7A	116.9	C22—C21—H21A	120.1
C12—C8—C9	116.3 (3)	N4—C22—C21	124.1 (4)
C12—C8—C7	123.7 (3)	N4—C22—H22A	118.0
C9—C8—C7	119.9 (3)	C21—C22—H22A	118.0
C10—C9—C8	120.5 (4)	N4—C23—C24	123.4 (4)
C10—C9—H9A	119.8	N4—C23—H23A	118.3
C8—C9—H9A	119.8	C24—C23—H23A	118.3
N2—C10—C9	123.5 (3)	C23—C24—C20	118.5 (4)
N2—C10—H10A	118.3	C23—C24—H24A	120.7
C9—C10—H10A	118.3	C20—C24—H24A	120.7
N2—C11—C12	123.7 (3)	F1—B1—F4	111.3 (4)
N2—C11—H11A	118.1	F1—B1—F2	112.0 (5)
C12—C11—H11A	118.1	F4—B1—F2	109.8 (4)
C8—C12—C11	119.8 (3)	F1—B1—F3	107.5 (4)
C8—C12—H12A	120.1	F4—B1—F3	107.2 (5)
C11—C12—H12A	120.1	F2—B1—F3	108.7 (4)
N2^i—Cu1—N1—C1	177.8 (3)	N2^i—Cu1—N3—C13	68.9 (3)
N4^ii—Cu1—N1—C1	58.9 (3)	N4^ii—Cu1—N3—C13	−175.7 (3)
N3—Cu1—N1—C1	−67.8 (3)	N1—Cu1—N3—C13	−56.9 (3)
N2^i—Cu1—N1—C5	11.2 (3)	N2^i—Cu1—N3—C17	−90.7 (3)
N4^ii—Cu1—N1—C5	−107.7 (3)	N4^ii—Cu1—N3—C17	24.7 (3)
N3—Cu1—N1—C5	125.7 (3)	N1—Cu1—N3—C17	143.5 (3)
C5—N1—C1—C2	1.5 (6)	C17—N3—C13—C14	0.2 (6)
Cu1—N1—C1—C2	−166.6 (3)	Cu1—N3—C13—C14	−160.6 (3)
N1—C1—C2—C3	−0.5 (6)	N3—C13—C14—C15	1.6 (7)
C1—C2—C3—C4	−0.4 (6)	C13—C14—C15—C16	−1.9 (7)
C2—C3—C4—C5	0.1 (5)	C14—C15—C16—C17	0.5 (7)
C1—N1—C5—C4	−1.7 (5)	C13—N3—C17—C16	−1.7 (5)
Cu1—N1—C5—C4	164.5 (3)	Cu1—N3—C17—C16	157.5 (3)
C1—N1—C5—C6	175.5 (3)	C13—N3—C17—C18	174.4 (3)
Cu1—N1—C5—C6	−18.2 (4)	Cu1—N3—C17—C18	−26.5 (4)
C3—C4—C5—N1	1.0 (5)	C15—C16—C17—N3	1.4 (6)
C3—C4—C5—C6	−176.1 (3)	C15—C16—C17—C18	−174.3 (4)
N1—C5—C6—C7	151.5 (3)	N3—C17—C18—C19	146.0 (4)
C4—C5—C6—C7	−31.3 (5)	C16—C17—C18—C19	−38.1 (6)
C5—C6—C7—C8	178.2 (3)	C17—C18—C19—C20	178.7 (3)
C6—C7—C8—C12	−18.8 (6)	C18—C19—C20—C21	161.0 (4)
C6—C7—C8—C9	159.7 (4)	C18—C19—C20—C24	−20.4 (6)
C12—C8—C9—C10	3.0 (6)	C24—C20—C21—C22	1.3 (6)
C7—C8—C9—C10	−175.6 (4)	C19—C20—C21—C22	180.0 (3)
C11—N2—C10—C9	−2.0 (6)	C23—N4—C22—C21	−1.3 (5)
Cu1^i—N2—C10—C9	171.4 (3)	Cu1^ii—N4—C22—C21	172.9 (3)
C8—C9—C10—N2	−1.0 (7)	C20—C21—C22—N4	−0.4 (6)
C10—N2—C11—C12	3.1 (5)	C22—N4—C23—C24	2.1 (5)
Cu1^i—N2—C11—C12	−170.3 (3)	Cu1^ii—N4—C23—C24	−172.4 (3)
C9—C8—C12—C11	−1.9 (5)	N4—C23—C24—C20	−1.2 (5)
C7—C8—C12—C11	176.6 (3)	C21—C20—C24—C23	−0.6 (5)
N2—C11—C12—C8	−1.2 (6)	C19—C20—C24—C23	−179.2 (3)

Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C12—H12A···F1	0.93	2.48	3.409 (5)	173
C22—H22A···F2^iii	0.93	2.54	3.195 (5)	128
C2—H2A···F3^iv	0.93	2.43	3.192 (4)	139
C3—H3A···F4^v	0.93	2.47	3.174 (5)	133

Symmetry codes: (iii) x+1/2, −y+1/2, z+1/2; (iv) −x+1/2, y+1/2, −z+1/2; (v) x−1, y, z.