Download citation
Download citation
link to html
In the crystal structure of the title compound, the copper(I) cations are tetra­hededrally coordinated and linked by pairs of bromide anions into dinuclear units that are further connected into layers by the 1,2-bis­(pyridin-4-yl)ethene (4-bpe) coligands. The layers are stacked so that cavities are formed in which disordered 4-bpe mol­ecules are embedded.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205698902300885X/hb8078sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205698902300885X/hb8078Isup2.hkl
Contains datablock I

png

Portable Network Graphics (PNG) image https://doi.org/10.1107/S205698902300885X/hb8078sup3.png
Experimental (top) and calculated powder pattern (bottom) of the title compound.

png

Portable Network Graphics (PNG) image https://doi.org/10.1107/S205698902300885X/hb8078sup4.png
Experimental powder pattern of the residue obtained after the first mass loss in a TG measurement of the title compound (top) and calculated powder pattern for (CuBR)2(4-bpe) retrieved from literature.

png

Portable Network Graphics (PNG) image https://doi.org/10.1107/S205698902300885X/hb8078sup5.png
IR spectrum of the title compound. The values of the most prominent vibrations are given.

CCDC reference: 2300129

Computing details top

Data collection: CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023); cell refinement: CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023); data reduction: CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 1999); software used to prepare material for publication: publCIF (Westrip, 2010).

Poly[[µ-1,2-bis(pyridin-4-yl)ethene-κ2N:N'-µ-bromido-copper(I)] 1,2-bis(pyridin-4-yl)ethene 0.25-solvate] top
Crystal data top
[CuBr(C12H10N2)]·0.25C12H10N2Z = 2
Mr = 370.72F(000) = 368
Triclinic, P1Dx = 1.780 Mg m3
a = 7.7421 (2) ÅCu Kα radiation, λ = 1.54184 Å
b = 10.1612 (2) ÅCell parameters from 12191 reflections
c = 10.1749 (3) Åθ = 4.7–77.9°
α = 72.143 (2)°µ = 5.50 mm1
β = 73.252 (3)°T = 100 K
γ = 68.004 (2)°Block, red
V = 692.68 (4) Å30.16 × 0.10 × 0.08 mm
Data collection top
XtaLAB Synergy, Dualflex, HyPix
diffractometer
2913 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source2872 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.023
Detector resolution: 10.0000 pixels mm-1θmax = 80.1°, θmin = 4.7°
ω scansh = 99
Absorption correction: multi-scan
(CrysalisPro; Rigaku OD, 2023)
k = 1212
Tmin = 0.686, Tmax = 1.000l = 1210
15373 measured reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.029H-atom parameters constrained
wR(F2) = 0.076 w = 1/[σ2(Fo2) + (0.0325P)2 + 1.2491P]
where P = (Fo2 + 2Fc2)/3
S = 1.09(Δ/σ)max = 0.001
2913 reflectionsΔρmax = 0.60 e Å3
217 parametersΔρmin = 0.62 e Å3
16 restraints
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.10927 (5)0.86193 (5)0.40925 (4)0.03213 (12)
Br10.08547 (4)0.86001 (3)0.65801 (3)0.02641 (9)
N10.0555 (3)0.8695 (3)0.2873 (2)0.0281 (5)
C10.0113 (5)0.8330 (6)0.1631 (4)0.0727 (16)
H10.1431700.7831820.1394910.087*
C20.1003 (5)0.8634 (7)0.0665 (4)0.0795 (17)
H20.0445480.8347500.0207070.095*
C30.2928 (4)0.9353 (3)0.0968 (3)0.0311 (6)
C40.3642 (4)0.9700 (3)0.2276 (3)0.0253 (5)
H40.4960901.0173580.2550580.030*
C50.2425 (4)0.9356 (3)0.3180 (3)0.0244 (5)
H50.2949960.9602750.4071840.029*
C60.4080 (4)0.9702 (3)0.0088 (3)0.0329 (6)
H60.3427950.9473680.0975370.039*
N110.3736 (3)0.7409 (2)0.4259 (2)0.0234 (4)
C110.4923 (4)0.6648 (3)0.3305 (3)0.0269 (5)
H110.4455870.6667660.2529480.032*
C120.6785 (4)0.5838 (3)0.3389 (3)0.0284 (5)
H120.7553080.5295940.2697850.034*
C130.7539 (3)0.5816 (3)0.4487 (3)0.0242 (5)
C140.6307 (4)0.6606 (3)0.5484 (3)0.0261 (5)
H140.6748010.6625990.6255700.031*
C150.4447 (3)0.7359 (3)0.5344 (3)0.0258 (5)
H150.3625450.7868450.6047440.031*
C160.9534 (4)0.4976 (3)0.4555 (3)0.0266 (5)
H161.0208790.4353300.3918220.032*
N210.3823 (9)0.5175 (8)0.0098 (6)0.0499 (14)0.5
C210.493 (2)0.4013 (17)0.062 (3)0.051 (4)0.5
H210.4439050.3231710.1115920.061*0.5
C220.6762 (13)0.3836 (8)0.0708 (7)0.0514 (19)0.5
H220.7485250.2955640.1231890.062*0.5
C230.7524 (10)0.4965 (8)0.0020 (7)0.0494 (17)0.5
C240.6363 (12)0.6207 (7)0.0705 (7)0.0495 (18)0.5
H240.6806070.7015670.1194250.059*0.5
C250.455 (2)0.6270 (18)0.071 (3)0.044 (3)0.5
H250.3771250.7152200.1192660.052*0.5
C260.9471 (15)0.4575 (12)0.0265 (10)0.0280 (18)0.3
H260.9977540.3650000.0844460.034*0.3
C26'0.930 (3)0.546 (2)0.0285 (15)0.038 (4)0.2
H26'0.9342500.6383940.0857630.045*0.2
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0218 (2)0.0507 (3)0.0213 (2)0.00529 (17)0.00852 (15)0.00798 (17)
Br10.02694 (14)0.02953 (15)0.01730 (14)0.00214 (10)0.00306 (10)0.00738 (10)
N10.0224 (10)0.0430 (13)0.0183 (11)0.0073 (9)0.0066 (8)0.0076 (9)
C10.0211 (14)0.156 (5)0.0325 (19)0.005 (2)0.0076 (13)0.049 (2)
C20.0277 (16)0.170 (5)0.0333 (19)0.006 (2)0.0089 (14)0.055 (3)
C30.0258 (13)0.0462 (16)0.0215 (13)0.0083 (11)0.0067 (10)0.0096 (11)
C40.0238 (12)0.0261 (12)0.0248 (13)0.0044 (9)0.0073 (9)0.0062 (10)
C50.0269 (12)0.0240 (11)0.0227 (12)0.0050 (9)0.0071 (9)0.0075 (9)
C60.0273 (13)0.0525 (17)0.0200 (13)0.0077 (11)0.0053 (10)0.0153 (12)
N110.0221 (10)0.0265 (10)0.0212 (10)0.0063 (8)0.0053 (8)0.0057 (8)
C110.0295 (13)0.0280 (12)0.0238 (13)0.0040 (10)0.0093 (10)0.0090 (10)
C120.0298 (13)0.0290 (13)0.0244 (13)0.0044 (10)0.0035 (10)0.0110 (10)
C130.0233 (12)0.0207 (11)0.0269 (13)0.0048 (9)0.0047 (9)0.0056 (9)
C140.0241 (12)0.0304 (12)0.0257 (13)0.0061 (10)0.0079 (10)0.0092 (10)
C150.0223 (11)0.0308 (13)0.0243 (13)0.0049 (10)0.0041 (9)0.0109 (10)
C160.0245 (12)0.0240 (12)0.0295 (14)0.0038 (9)0.0031 (10)0.0102 (10)
N210.048 (3)0.067 (5)0.037 (3)0.017 (3)0.002 (3)0.020 (3)
C210.068 (10)0.035 (7)0.035 (8)0.011 (8)0.011 (7)0.014 (6)
C220.065 (5)0.049 (4)0.024 (3)0.006 (4)0.009 (3)0.015 (3)
C230.046 (4)0.073 (5)0.035 (4)0.012 (3)0.005 (3)0.039 (4)
C240.071 (5)0.046 (4)0.031 (3)0.032 (4)0.016 (3)0.016 (3)
C250.054 (8)0.032 (6)0.025 (4)0.000 (6)0.003 (6)0.001 (5)
C260.036 (6)0.026 (6)0.014 (4)0.003 (4)0.003 (4)0.003 (4)
C26'0.061 (13)0.030 (9)0.008 (6)0.009 (8)0.006 (7)0.007 (6)
Geometric parameters (Å, º) top
Cu1—Br12.5441 (5)C14—C151.381 (3)
Cu1—Br1i2.6424 (5)C15—H150.9500
Cu1—N11.988 (2)C16—C16iii1.331 (5)
Cu1—N111.979 (2)C16—H160.9500
N1—C11.330 (4)N21—N21iv1.781 (13)
N1—C51.336 (3)N21—C211.319 (13)
C1—H10.9500N21—C21iv1.386 (18)
C1—C21.382 (4)N21—C22iv1.019 (9)
C2—H20.9500N21—C23iv1.081 (9)
C2—C31.381 (4)N21—C24iv1.428 (10)
C3—C41.385 (4)N21—C25iv1.701 (16)
C3—C61.468 (4)N21—C251.337 (15)
C4—H40.9500C21—H210.9500
C4—C51.382 (3)C21—C221.385 (13)
C5—H50.9500C22—H220.9500
C6—C6ii1.305 (5)C22—C231.389 (11)
C6—H60.9500C23—C241.381 (10)
N11—C111.341 (3)C23—C261.484 (12)
N11—C151.349 (3)C23—C26'1.55 (2)
C11—H110.9500C24—H240.9500
C11—C121.379 (4)C24—C251.382 (14)
C12—H120.9500C25—H250.9500
C12—C131.393 (4)C26—C26v1.30 (2)
C13—C141.397 (3)C26—H260.9500
C13—C161.469 (3)C26'—C26'v1.29 (3)
C14—H140.9500C26'—H26'0.9500
Br1—Cu1—Br1i96.351 (16)C22iv—N21—N21iv115.6 (9)
N1—Cu1—Br1i99.06 (7)C22iv—N21—C21166.0 (9)
N1—Cu1—Br1108.16 (6)C22iv—N21—C21iv68.3 (8)
N11—Cu1—Br1i109.28 (6)C22iv—N21—C23iv82.7 (8)
N11—Cu1—Br1107.21 (6)C22iv—N21—C24iv147.8 (9)
N11—Cu1—N1131.18 (9)C22iv—N21—C25iv160.5 (10)
Cu1—Br1—Cu1i83.649 (16)C22iv—N21—C2551.4 (8)
C1—N1—Cu1123.56 (19)C23iv—N21—N21iv161.7 (9)
C1—N1—C5116.2 (2)C23iv—N21—C21111.2 (9)
C5—N1—Cu1119.41 (17)C23iv—N21—C21iv151.1 (10)
N1—C1—H1118.1C23iv—N21—C24iv65.1 (6)
N1—C1—C2123.7 (3)C23iv—N21—C25iv116.6 (9)
C2—C1—H1118.1C23iv—N21—C25134.0 (10)
C1—C2—H2120.0C24iv—N21—N21iv96.6 (6)
C3—C2—C1120.0 (3)C24iv—N21—C25iv51.5 (6)
C3—C2—H2120.0C25—N21—N21iv64.3 (7)
C2—C3—C4116.5 (2)C25iv—N21—N21iv45.1 (6)
C2—C3—C6119.2 (3)C25—N21—C21iv17.3 (9)
C4—C3—C6124.3 (2)C25—N21—C24iv160.9 (9)
C3—C4—H4120.2C25—N21—C25iv109.4 (8)
C5—C4—C3119.7 (2)N21—C21—H21117.3
C5—C4—H4120.2N21—C21—C22125.5 (12)
N1—C5—C4123.8 (2)C22—C21—H21117.3
N1—C5—H5118.1C21—C22—H22120.5
C4—C5—H5118.1C21—C22—C23119.1 (10)
C3—C6—H6117.2C23—C22—H22120.5
C6ii—C6—C3125.7 (3)N21iv—C23—C21iv38.3 (6)
C6ii—C6—H6117.2N21iv—C23—C2246.7 (6)
C11—N11—Cu1123.12 (17)N21iv—C23—C2469.7 (7)
C11—N11—C15116.7 (2)N21iv—C23—C26157.5 (9)
C15—N11—Cu1120.17 (17)N21iv—C23—C26'168.7 (10)
N11—C11—H11118.2C22—C23—C21iv85.0 (6)
N11—C11—C12123.5 (2)C22—C23—C26110.8 (8)
C12—C11—H11118.2C22—C23—C26'144.6 (9)
C11—C12—H12120.0C24—C23—C21iv31.5 (6)
C11—C12—C13120.0 (2)C24—C23—C22116.4 (7)
C13—C12—H12120.0C24—C23—C26132.8 (8)
C12—C13—C14116.7 (2)C24—C23—C26'99.0 (9)
C12—C13—C16119.7 (2)C26—C23—C21iv164.2 (8)
C14—C13—C16123.6 (2)C23—C24—H21iv164.4 (16)
C13—C14—H14120.1C23—C24—H24120.1
C15—C14—C13119.8 (2)C23—C24—C25119.7 (8)
C15—C14—H14120.1H24—C24—H21iv74.4
N11—C15—C14123.3 (2)C25—C24—H21iv46.1 (18)
N11—C15—H15118.3C25—C24—H24120.1
C14—C15—H15118.3N21—C25—H21iv158 (2)
C13—C16—H16117.6N21—C25—C24124.6 (12)
C16iii—C16—C13124.8 (3)N21—C25—H25117.7
C16iii—C16—H16117.6C24—C25—H21iv34.3 (10)
C21—N21—N21iv50.5 (8)C24—C25—H25117.7
C21iv—N21—N21iv47.2 (6)H25—C25—H21iv83.9
C21—N21—C21iv97.7 (9)C23—C26—H26118.0
C21iv—N21—C24iv143.8 (8)C26v—C26—C23124.0 (14)
C21—N21—C24iv46.2 (8)C26v—C26—H26118.0
C21—N21—C25114.7 (10)C23—C26'—H26'121.9
C21iv—N21—C25iv92.3 (8)C26'v—C26'—C23116 (2)
C21—N21—C25iv5.9 (13)C26'v—C26'—H26'121.9
Symmetry codes: (i) x, y+2, z+1; (ii) x1, y+2, z; (iii) x+2, y+1, z+1; (iv) x+1, y+1, z; (v) x+2, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C4—H4···Br1vi0.952.973.919 (3)175
C5—H5···Br10.953.123.759 (2)126
C24—H24···Br1vii0.952.933.816 (7)156
C26—H26···Br1viii0.952.963.861 (12)159
C26—H26···Br1vii0.952.873.751 (17)154
Symmetry codes: (vi) x1, y+2, z+1; (vii) x+1, y, z1; (viii) x+1, y+1, z+1.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds