Download citation
Download citation
link to html
The structure of the title compound, [Cu2Cl2(C12H10N2)]n, shows that each CuI ion is tetra­hedral, being coordinated by three Cl atoms and one N atom of the 1,2-bis­(4-pyrid­yl)ethene ligand (BPE, C12H10N2). Cl atoms and BPE mol­ecules bridge the CuI ions to form a two-dimensional layer structure through inversion centres located at the mid-point of the Cu2Cl2 bridge and at the mid-point of the C=C double bond of the BPE ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806021180/dn2038sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806021180/dn2038Isup2.hkl
Contains datablock I

CCDC reference: 613659

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.040
  • wR factor = 0.086
  • Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for Cu1 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Bruker, 2002) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

catena-Poly[di-µ3-chloro-[µ2-1,2-bis(4-pyridyl)ethene- 1:2κ2N,N']dicopper(I)]] top
Crystal data top
[Cu2Cl2(C12H10N2)]F(000) = 376
Mr = 380.20Dx = 2.051 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 3198 reflections
a = 3.7824 (4) Åθ = 2.3–25.1°
b = 15.0560 (17) ŵ = 3.87 mm1
c = 10.8776 (12) ÅT = 298 K
β = 96.301 (2)°Platelet, red
V = 615.71 (12) Å30.34 × 0.20 × 0.05 mm
Z = 2
Data collection top
Bruker APEX area-detector
diffractometer
1097 independent reflections
Radiation source: fine-focus sealed tube1050 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
φ and ω scansθmax = 25.1°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 44
Tmin = 0.405, Tmax = 0.822k = 1617
3198 measured reflectionsl = 1112
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.086H-atom parameters constrained
S = 1.17 w = 1/[σ2(Fo2) + (0.0271P)2 + 1.1726P]
where P = (Fo2 + 2Fc2)/3
1097 reflections(Δ/σ)max < 0.001
82 parametersΔρmax = 0.64 e Å3
0 restraintsΔρmin = 0.53 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cu10.23102 (17)0.56255 (4)0.05975 (6)0.0551 (2)
Cl10.3116 (2)0.49904 (6)0.15789 (8)0.0365 (3)
N10.1870 (8)0.6925 (2)0.0313 (3)0.0336 (7)
C30.1226 (9)0.8761 (2)0.0090 (3)0.0298 (8)
C60.0871 (10)0.9708 (2)0.0366 (3)0.0331 (8)
H60.19670.99120.11210.040*
C40.3012 (10)0.8206 (3)0.0964 (3)0.0352 (9)
H40.40460.84400.17080.042*
C10.0163 (10)0.7465 (3)0.1159 (3)0.0353 (9)
H10.08450.72130.18960.042*
C20.0198 (10)0.8361 (3)0.1014 (3)0.0352 (9)
H20.13820.87010.16440.042*
C50.3268 (10)0.7312 (3)0.0740 (4)0.0374 (9)
H50.44700.69580.13490.045*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0676 (4)0.0344 (3)0.0619 (4)0.0071 (3)0.0011 (3)0.0094 (3)
Cl10.0336 (5)0.0415 (6)0.0338 (5)0.0026 (4)0.0004 (4)0.0004 (4)
N10.0345 (17)0.0286 (16)0.0378 (17)0.0015 (13)0.0043 (14)0.0027 (14)
C30.0262 (17)0.0287 (19)0.0355 (19)0.0024 (15)0.0077 (15)0.0003 (15)
C60.035 (2)0.031 (2)0.0332 (19)0.0005 (15)0.0011 (15)0.0043 (15)
C40.038 (2)0.034 (2)0.0324 (19)0.0014 (17)0.0020 (16)0.0022 (16)
C10.037 (2)0.037 (2)0.0315 (19)0.0022 (17)0.0002 (16)0.0068 (16)
C20.039 (2)0.033 (2)0.0321 (19)0.0034 (16)0.0019 (16)0.0008 (16)
C50.041 (2)0.031 (2)0.038 (2)0.0051 (17)0.0011 (17)0.0030 (17)
Geometric parameters (Å, º) top
Cu1—N11.990 (3)C3—C61.467 (5)
Cu1—Cl1i2.3233 (11)C6—C6iii1.314 (7)
Cu1—Cl1ii2.3940 (11)C6—H60.9300
Cu1—Cl12.5403 (11)C4—C51.372 (6)
Cu1—Cu1ii2.9648 (13)C4—H40.9300
Cu1—Cu1i2.9660 (12)C1—C21.366 (5)
N1—C11.340 (5)C1—H10.9300
N1—C51.341 (5)C2—H20.9300
C3—C41.385 (5)C5—H50.9300
C3—C21.397 (5)
N1—Cu1—Cl1i122.88 (10)C5—N1—Cu1121.9 (3)
N1—Cu1—Cl1ii111.58 (9)C4—C3—C2116.2 (3)
Cl1i—Cu1—Cl1ii106.60 (4)C4—C3—C6119.6 (3)
N1—Cu1—Cl1103.22 (9)C2—C3—C6124.1 (3)
Cl1i—Cu1—Cl1104.99 (3)C6iii—C6—C3125.2 (4)
Cl1ii—Cu1—Cl1106.20 (3)C6iii—C6—H6117.4
N1—Cu1—Cu1ii119.53 (10)C3—C6—H6117.4
Cl1i—Cu1—Cu1ii116.89 (4)C5—C4—C3120.6 (3)
Cl1ii—Cu1—Cu1ii55.36 (3)C5—C4—H4119.7
Cl1—Cu1—Cu1ii50.84 (3)C3—C4—H4119.7
N1—Cu1—Cu1i128.40 (9)N1—C1—C2124.5 (3)
Cl1i—Cu1—Cu1i55.82 (3)N1—C1—H1117.7
Cl1ii—Cu1—Cu1i117.57 (4)C2—C1—H1117.7
Cl1—Cu1—Cu1i49.17 (3)C1—C2—C3119.4 (3)
Cu1ii—Cu1—Cu1i79.25 (3)C1—C2—H2120.3
Cu1i—Cl1—Cu1ii106.60 (4)C3—C2—H2120.3
Cu1i—Cl1—Cu175.01 (3)N1—C5—C4123.3 (3)
Cu1ii—Cl1—Cu173.80 (3)N1—C5—H5118.4
C1—N1—C5115.9 (3)C4—C5—H5118.4
C1—N1—Cu1122.2 (2)
N1—Cu1—Cl1—Cu1i129.81 (10)Cl1—Cu1—N1—C525.1 (3)
Cl1i—Cu1—Cl1—Cu1i0.0Cu1ii—Cu1—N1—C577.3 (3)
Cl1ii—Cu1—Cl1—Cu1i112.69 (4)Cu1i—Cu1—N1—C522.8 (3)
Cu1ii—Cu1—Cl1—Cu1i112.69 (4)C4—C3—C6—C6iii177.3 (5)
N1—Cu1—Cl1—Cu1ii117.50 (10)C2—C3—C6—C6iii1.5 (7)
Cl1i—Cu1—Cl1—Cu1ii112.69 (4)C2—C3—C4—C51.1 (6)
Cl1ii—Cu1—Cl1—Cu1ii0.0C6—C3—C4—C5177.7 (4)
Cu1i—Cu1—Cl1—Cu1ii112.69 (4)C5—N1—C1—C20.4 (6)
Cl1i—Cu1—N1—C187.2 (3)Cu1—N1—C1—C2179.6 (3)
Cl1ii—Cu1—N1—C141.3 (3)N1—C1—C2—C31.1 (6)
Cl1—Cu1—N1—C1154.9 (3)C4—C3—C2—C11.4 (5)
Cu1ii—Cu1—N1—C1102.7 (3)C6—C3—C2—C1177.4 (4)
Cu1i—Cu1—N1—C1157.2 (2)C1—N1—C5—C40.1 (6)
Cl1i—Cu1—N1—C592.9 (3)Cu1—N1—C5—C4180.0 (3)
Cl1ii—Cu1—N1—C5138.7 (3)C3—C4—C5—N10.5 (6)
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z; (iii) x, y+2, z.
 

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