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By using alternating-current electrochemical synthesis, crystals of the copper(I) ionic compound composed of [Cu(C8H8N2)2]+ and [CuCl2] ions have been obtained and structurally investigated. Both crystallographically independent Cu atoms lie on centres of inversion and exhibit the less-common coordination number 2. A linear arrangement of the metal atoms includes two N atoms of the different organic moieties in the [Cu(2-methyl­benz­imidazole)2]+ cation and two Cl atoms in the case of the inorganic anion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804002466/bt6405sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804002466/bt6405Isup2.hkl
Contains datablock I

CCDC reference: 236023

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.044
  • wR factor = 0.124
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

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No errors found in this datablock

Computing details top

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD4- Software; data reduction: CORINC (Dräger & Gattow, 1971); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMIND (Bergerhoff, 1996); software used to prepare material for publication: enCIFer (CCDC, 2002).

(I) top
Crystal data top
[Cu(C8H8N2)2][CuCl2]Z = 1
Mr = 462.31F(000) = 232
Triclinic, P1Dx = 1.690 Mg m3
Dm = 1.7 Mg m3
Dm measured by flotation in chloroform–bromoform
Hall symbol: -P 1Cu Kα radiation, λ = 1.54178 Å
a = 7.251 (1) ÅCell parameters from 25 reflections
b = 7.4873 (10) Åθ = 65–73°
c = 9.7058 (13) ŵ = 5.63 mm1
α = 112.628 (10)°T = 295 K
β = 98.786 (11)°Block, colourless
γ = 103.832 (11)°0.40 × 0.20 × 0.20 mm
V = 454.32 (11) Å3
Data collection top
Enraf–Nonius CAD-4
diffractometer
1676 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.051
Graphite monochromatorθmax = 74.0°, θmin = 5.1°
θ/2ω scansh = 90
Absorption correction: numerical
(de Meulanear & Tompa, 1965)
k = 99
Tmin = 0.212, Tmax = 0.399l = 1112
1986 measured reflections3 standard reflections every 60 min
1835 independent reflections intensity decay: 3%
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)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.125Only H-atom displacement parameters refined
S = 1.13 w = 1/[σ2(Fo2) + (0.0731P)2 + 0.1751P]
where P = (Fo2 + 2Fc2)/3
1835 reflections(Δ/σ)max < 0.001
118 parametersΔρmax = 0.54 e Å3
0 restraintsΔρmin = 0.48 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
Cu10.00000.50000.50000.0496 (2)
Cu20.00001.00000.00000.0655 (2)
Cl10.19627 (14)1.23371 (13)0.20890 (10)0.0753 (3)
N10.1253 (3)0.7437 (3)0.4913 (2)0.0433 (4)
C20.1003 (4)0.7854 (4)0.3706 (3)0.0428 (5)
N30.2082 (3)0.9796 (3)0.4082 (2)0.0449 (5)
H30.20241.04140.34360.064 (9)*
C40.3110 (4)1.0710 (4)0.5622 (3)0.0428 (5)
C50.4421 (4)1.2658 (4)0.6577 (4)0.0518 (6)
H50.47011.37670.63120.056 (9)*
C60.5184 (4)1.3077 (5)0.8095 (4)0.0584 (7)
H60.60481.44420.88280.076 (11)*
C70.4662 (5)1.1588 (5)0.8637 (4)0.0622 (7)
H70.52261.21190.98090.070 (10)*
C80.3363 (5)0.9661 (5)0.7684 (3)0.0556 (6)
H80.30750.83920.80060.112 (17)*
C90.2578 (3)0.9216 (4)0.6142 (3)0.0421 (5)
C100.0267 (5)0.6406 (5)0.2116 (3)0.0562 (7)
H10A0.01890.70800.14510.138 (13)*
H10B0.16090.59570.21470.138 (13)*
H10C0.01780.52450.17210.138 (13)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0509 (3)0.0363 (3)0.0598 (4)0.0041 (2)0.0099 (2)0.0273 (3)
Cu20.0808 (5)0.0524 (4)0.0686 (4)0.0163 (3)0.0163 (3)0.0366 (3)
Cl10.0943 (6)0.0544 (4)0.0730 (5)0.0051 (4)0.0105 (4)0.0396 (4)
N10.0470 (11)0.0349 (10)0.0474 (11)0.0085 (8)0.0125 (8)0.0206 (9)
C20.0460 (12)0.0371 (11)0.0460 (12)0.0127 (10)0.0136 (10)0.0190 (10)
N30.0551 (11)0.0386 (10)0.0468 (11)0.0143 (9)0.0157 (9)0.0246 (9)
C40.0446 (12)0.0386 (12)0.0484 (13)0.0124 (10)0.0175 (10)0.0214 (10)
C50.0508 (14)0.0364 (12)0.0652 (17)0.0078 (10)0.0212 (12)0.0213 (12)
C60.0499 (14)0.0460 (14)0.0599 (16)0.0054 (11)0.0116 (12)0.0111 (13)
C70.0583 (16)0.0665 (19)0.0491 (15)0.0125 (14)0.0056 (12)0.0207 (14)
C80.0614 (16)0.0548 (16)0.0511 (14)0.0115 (12)0.0115 (12)0.0297 (13)
C90.0433 (12)0.0361 (11)0.0466 (12)0.0087 (9)0.0130 (9)0.0201 (10)
C100.0628 (16)0.0497 (15)0.0462 (14)0.0154 (12)0.0065 (12)0.0158 (12)
Geometric parameters (Å, º) top
Cu1—N1i1.874 (2)C5—C61.373 (4)
Cu1—N11.874 (2)C5—H50.9467
Cu2—Cl12.0967 (10)C6—C71.405 (5)
Cu2—Cl1ii2.0967 (10)C6—H60.9702
N1—C21.321 (3)C7—C81.372 (5)
N1—C91.391 (3)C7—H71.0251
C2—N31.349 (3)C8—C91.393 (4)
C2—C101.486 (4)C8—H81.0947
N3—C41.373 (3)C10—H10A0.9600
N3—H30.9140C10—H10B0.9600
C4—C51.385 (4)C10—H10C0.9600
C4—C91.393 (3)
N1i—Cu1—N1180.0C5—C6—H6120.1
Cl1—Cu2—Cl1ii180.0C7—C6—H6118.6
C2—N1—C9106.0 (2)C8—C7—C6121.8 (3)
C2—N1—Cu1127.52 (17)C8—C7—H7124.0
C9—N1—Cu1126.39 (17)C6—C7—H7114.0
N1—C2—N3111.4 (2)C7—C8—C9117.6 (3)
N1—C2—C10125.8 (2)C7—C8—H8124.2
N3—C2—C10122.8 (2)C9—C8—H8117.6
C2—N3—C4108.4 (2)N1—C9—C4108.9 (2)
C2—N3—H3124.7N1—C9—C8131.1 (2)
C4—N3—H3126.6C4—C9—C8120.0 (2)
N3—C4—C5131.9 (2)C2—C10—H10A109.5
N3—C4—C9105.3 (2)C2—C10—H10B109.5
C5—C4—C9122.8 (2)H10A—C10—H10B109.5
C6—C5—C4116.7 (3)C2—C10—H10C109.5
C6—C5—H5117.2H10A—C10—H10C109.5
C4—C5—H5125.6H10B—C10—H10C109.5
C5—C6—C7121.2 (3)
C9—N1—C2—N30.2 (3)C6—C7—C8—C90.5 (5)
Cu1—N1—C2—N3177.16 (16)C2—N1—C9—C40.0 (3)
C9—N1—C2—C10179.0 (2)Cu1—N1—C9—C4177.40 (17)
Cu1—N1—C2—C103.6 (4)C2—N1—C9—C8179.6 (3)
N1—C2—N3—C40.3 (3)Cu1—N1—C9—C82.3 (4)
C10—C2—N3—C4178.9 (2)N3—C4—C9—N10.2 (3)
C2—N3—C4—C5179.7 (3)C5—C4—C9—N1179.8 (2)
C2—N3—C4—C90.3 (3)N3—C4—C9—C8179.5 (2)
N3—C4—C5—C6179.5 (3)C5—C4—C9—C80.5 (4)
C9—C4—C5—C60.4 (4)C7—C8—C9—N1179.9 (3)
C4—C5—C6—C70.4 (4)C7—C8—C9—C40.5 (4)
C5—C6—C7—C80.5 (5)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3···Cl10.912.293.199 (2)173
 

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