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The title compound, [Cu2Cl4(C20H20N6)], is a dinuclear copper complex. The 1,4-bis­[2-(2-pyrid­yl)imidazol-1-yl]butane ligand bridges two CuII ions, each in a slightly distorted tetra­hedral geometry, consisting of two N atoms from the ligand and two Cl anions. The molecule is centrosymmetric.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027528/hy2010sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027528/hy2010Isup2.hkl
Contains datablock I

CCDC reference: 624733

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.054
  • wR factor = 0.149
  • Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 2.65 PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) ....... ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 2.647 Tmax scaled 0.789 Tmin scaled 0.564 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 3 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97.

{µ-1,4-Bis[2-(2-pyridyl)imidazol-1-yl]butane}bis[dichlorocopper(II)] top
Crystal data top
Cu2Cl4(C20H20N6)]F(000) = 616
Mr = 613.30Dx = 1.798 Mg m3
Monoclinic, P21/cMelting point: not measured K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 4.696 (5) ÅCell parameters from 5428 reflections
b = 16.256 (5) Åθ = 1.9–25.3°
c = 15.000 (5) ŵ = 2.37 mm1
β = 98.341 (5)°T = 293 K
V = 1133.0 (13) Å3Block, blue
Z = 20.22 × 0.11 × 0.10 mm
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
2035 independent reflections
Radiation source: fine-focus sealed tube1619 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.066
φ and ω scansθmax = 25.3°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 53
Tmin = 0.213, Tmax = 0.298k = 1919
5593 measured reflectionsl = 1717
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)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.149H-atom parameters constrained
S = 1.10 w = 1/[σ2(Fo2) + (0.0636P)2 + 2.9756P]
where P = (Fo2 + 2Fc2)/3
2035 reflections(Δ/σ)max < 0.001
145 parametersΔρmax = 0.76 e Å3
11 restraintsΔρmin = 0.89 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
Cu10.16709 (17)0.37763 (4)0.30762 (5)0.0362 (3)
Cl10.1155 (4)0.50893 (9)0.34590 (11)0.0474 (4)
Cl20.5089 (5)0.39905 (10)0.18900 (12)0.0655 (6)
C90.0354 (13)0.0603 (3)0.3918 (4)0.0328 (13)
H9A0.24020.07140.40440.039*
H9B0.00770.01360.35110.039*
N30.1126 (10)0.1326 (2)0.3475 (3)0.0263 (10)
C100.0738 (12)0.0387 (3)0.4782 (4)0.0298 (12)
H10A0.27990.02950.46600.036*
H10B0.03920.08440.51980.036*
C50.1770 (11)0.2561 (3)0.4175 (3)0.0266 (11)
N10.1702 (10)0.3386 (3)0.4014 (3)0.0323 (11)
C60.0489 (12)0.2131 (3)0.3583 (3)0.0268 (11)
C40.3801 (13)0.2214 (4)0.4832 (4)0.0349 (13)
H40.37980.16520.49480.042*
C10.3696 (14)0.3862 (4)0.4504 (4)0.0407 (15)
H10.36500.44270.44060.049*
C70.4269 (13)0.2041 (4)0.2577 (4)0.0346 (13)
H70.58260.21850.21490.042*
C30.5849 (14)0.2730 (4)0.5316 (4)0.0394 (14)
H30.72490.25140.57560.047*
C80.3529 (13)0.1269 (3)0.2839 (4)0.0342 (13)
H80.44680.07880.26280.041*
C20.5776 (14)0.3546 (4)0.5139 (4)0.0424 (15)
H20.71510.38920.54510.051*
N20.2373 (10)0.2581 (3)0.3039 (3)0.0299 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0502 (5)0.0218 (4)0.0338 (4)0.0017 (3)0.0036 (3)0.0025 (3)
Cl10.0601 (10)0.0245 (7)0.0532 (9)0.0012 (7)0.0073 (8)0.0005 (6)
Cl20.0959 (15)0.0313 (8)0.0556 (10)0.0118 (9)0.0348 (10)0.0005 (7)
C90.042 (3)0.016 (2)0.039 (3)0.004 (2)0.000 (3)0.002 (2)
N30.036 (3)0.018 (2)0.024 (2)0.0036 (19)0.0019 (19)0.0038 (17)
C100.034 (3)0.020 (3)0.033 (3)0.007 (2)0.000 (2)0.006 (2)
C50.032 (3)0.025 (3)0.024 (2)0.000 (2)0.006 (2)0.003 (2)
N10.040 (3)0.021 (2)0.035 (3)0.000 (2)0.003 (2)0.0010 (19)
C60.037 (3)0.016 (2)0.027 (3)0.000 (2)0.006 (2)0.003 (2)
C40.042 (3)0.028 (3)0.033 (3)0.001 (3)0.001 (3)0.006 (2)
C10.048 (4)0.026 (3)0.044 (3)0.006 (3)0.005 (3)0.003 (3)
C70.040 (3)0.038 (3)0.024 (3)0.006 (3)0.001 (2)0.004 (2)
C30.045 (4)0.043 (4)0.029 (3)0.004 (3)0.001 (3)0.002 (3)
C80.045 (3)0.029 (3)0.028 (3)0.006 (3)0.003 (3)0.000 (2)
C20.042 (4)0.040 (3)0.044 (3)0.004 (3)0.000 (3)0.012 (3)
N20.039 (3)0.023 (2)0.026 (2)0.003 (2)0.002 (2)0.0038 (18)
Geometric parameters (Å, º) top
Cu1—N21.973 (5)C5—C61.460 (7)
Cu1—N12.061 (6)N1—C11.348 (7)
Cu1—Cl12.212 (2)C6—N21.332 (7)
Cu1—Cl22.245 (2)C4—C31.398 (8)
C9—N31.474 (6)C4—H40.9300
C9—C101.502 (8)C1—C21.361 (9)
C9—H9A0.9700C1—H10.9300
C9—H9B0.9700C7—C81.347 (8)
N3—C61.346 (6)C7—N21.366 (7)
N3—C81.371 (7)C7—H70.9300
C10—C10i1.536 (9)C3—C21.352 (9)
C10—H10A0.9700C3—H30.9300
C10—H10B0.9700C8—H80.9300
C5—N11.362 (7)C2—H20.9300
C5—C41.389 (8)
N2—Cu1—N180.0 (2)C5—N1—Cu1114.9 (4)
N2—Cu1—Cl1165.86 (18)N2—C6—N3110.2 (5)
N1—Cu1—Cl194.29 (16)N2—C6—C5117.9 (4)
N2—Cu1—Cl291.90 (16)N3—C6—C5131.9 (5)
N1—Cu1—Cl2168.47 (17)C5—C4—C3118.3 (5)
Cl1—Cu1—Cl295.44 (8)C5—C4—H4120.8
N3—C9—C10112.2 (5)C3—C4—H4120.8
N3—C9—H9A109.2N1—C1—C2122.5 (6)
C10—C9—H9A109.2N1—C1—H1118.8
N3—C9—H9B109.2C2—C1—H1118.8
C10—C9—H9B109.2C8—C7—N2109.3 (5)
H9A—C9—H9B107.9C8—C7—H7125.4
C6—N3—C8107.2 (4)N2—C7—H7125.4
C6—N3—C9129.7 (5)C2—C3—C4119.4 (6)
C8—N3—C9123.1 (4)C2—C3—H3120.3
C9—C10—C10i111.7 (6)C4—C3—H3120.3
C9—C10—H10A109.3C7—C8—N3106.9 (5)
C10i—C10—H10A109.3C7—C8—H8126.5
C9—C10—H10B109.3N3—C8—H8126.5
C10i—C10—H10B109.3C3—C2—C1120.2 (6)
H10A—C10—H10B107.9C3—C2—H2119.9
N1—C5—C4121.5 (5)C1—C2—H2119.9
N1—C5—C6111.6 (4)C6—N2—C7106.5 (4)
C4—C5—C6126.9 (5)C6—N2—Cu1115.6 (4)
C1—N1—C5118.1 (5)C7—N2—Cu1137.9 (4)
C1—N1—Cu1126.9 (4)
C10—C9—N3—C688.4 (7)C6—C5—C4—C3178.3 (5)
C10—C9—N3—C892.1 (6)C5—N1—C1—C21.0 (9)
N3—C9—C10—C10i177.8 (5)Cu1—N1—C1—C2177.0 (5)
C4—C5—N1—C10.9 (8)C5—C4—C3—C20.7 (9)
C6—C5—N1—C1179.1 (5)N2—C7—C8—N30.1 (7)
C4—C5—N1—Cu1175.6 (4)C6—N3—C8—C70.3 (6)
C6—C5—N1—Cu14.4 (6)C9—N3—C8—C7179.3 (5)
N2—Cu1—N1—C1178.5 (5)C4—C3—C2—C11.1 (10)
Cl1—Cu1—N1—C111.5 (5)N1—C1—C2—C32.0 (10)
Cl2—Cu1—N1—C1136.6 (7)N3—C6—N2—C70.3 (6)
N2—Cu1—N1—C52.3 (4)C5—C6—N2—C7178.7 (5)
Cl1—Cu1—N1—C5164.6 (4)N3—C6—N2—Cu1177.8 (4)
Cl2—Cu1—N1—C547.3 (10)C5—C6—N2—Cu13.2 (6)
C8—N3—C6—N20.4 (6)C8—C7—N2—C60.2 (6)
C9—N3—C6—N2179.2 (5)C8—C7—N2—Cu1177.3 (4)
C8—N3—C6—C5178.5 (6)N1—Cu1—N2—C60.5 (4)
C9—N3—C6—C51.9 (10)Cl1—Cu1—N2—C667.4 (8)
N1—C5—C6—N25.0 (7)Cl2—Cu1—N2—C6171.4 (4)
C4—C5—C6—N2175.0 (5)N1—Cu1—N2—C7177.8 (6)
N1—C5—C6—N3176.2 (6)Cl1—Cu1—N2—C7115.3 (6)
C4—C5—C6—N33.8 (10)Cl2—Cu1—N2—C75.9 (6)
N1—C5—C4—C31.7 (8)
Symmetry code: (i) x, y, z+1.
 

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