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The CuI atom in the centrosymmetric title compound, [Cu2I2(C6H5N)4], shows tetrahedral coordination; the I atom functions as a μ2 bridge.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015752/bt6482sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015752/bt6482Isup2.hkl
Contains datablock I

CCDC reference: 248711

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.023
  • wR factor = 0.060
  • Data-to-parameter ratio = 15.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 - Cu1 .. 33.63 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 - Cu1_a .. 35.67 su
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.67 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N1 .. 5.07 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - N3 .. 5.58 su PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C2 - C6 ... 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C8 - C12 ... 1.44 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Di-µ-iodo-bis[(3-cyanopyridine-κN)copper(I)] top
Crystal data top
[Cu2I2(C6H5N)4]Z = 1
Mr = 797.33F(000) = 380
Triclinic, P1Dx = 2.010 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.0880 (6) ÅCell parameters from 2924 reflections
b = 8.9192 (6) Åθ = 2.4–28.3°
c = 9.7063 (7) ŵ = 3.99 mm1
α = 92.372 (1)°T = 293 K
β = 95.354 (1)°Block, orange
γ = 108.663 (1)°0.28 × 0.25 × 0.20 mm
V = 658.60 (8) Å3
Data collection top
Bruker APEX area-detector
diffractometer
2565 independent reflections
Radiation source: fine-focus sealed tube2382 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.014
φ and ω scansθmax = 26.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 910
Tmin = 0.325, Tmax = 0.450k = 1111
4801 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)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.060H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0357P)2 + 0.0903P]
where P = (Fo2 + 2Fc2)/3
2565 reflections(Δ/σ)max = 0.001
163 parametersΔρmax = 0.42 e Å3
0 restraintsΔρmin = 0.50 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
I10.74507 (2)0.44771 (2)0.59156 (2)0.03968 (8)
Cu10.57912 (5)0.55146 (4)0.38846 (4)0.0398 (1)
N10.5757 (3)0.4170 (3)0.2082 (2)0.0354 (5)
N21.0137 (5)0.2788 (6)0.0137 (4)0.090 (1)
N30.7356 (3)0.7834 (3)0.3670 (2)0.0338 (5)
N41.3261 (4)1.0176 (4)0.2681 (4)0.0617 (8)
C10.7219 (4)0.3954 (4)0.1711 (3)0.0408 (7)
C20.7241 (4)0.3091 (4)0.0500 (3)0.0445 (7)
C30.5692 (4)0.2394 (4)0.0369 (3)0.0506 (8)
C40.4196 (4)0.2623 (4)0.0011 (3)0.0513 (8)
C50.4286 (4)0.3521 (4)0.1228 (3)0.0409 (7)
C60.8871 (5)0.2927 (5)0.0152 (4)0.060 (1)
C70.9021 (4)0.8169 (3)0.3399 (3)0.0370 (6)
C81.0054 (4)0.9677 (3)0.3155 (3)0.0371 (6)
C90.9369 (4)1.0907 (4)0.3228 (3)0.0443 (7)
C100.7662 (4)1.0579 (4)0.3510 (4)0.0465 (8)
C110.6704 (4)0.9032 (3)0.3721 (3)0.0385 (7)
C121.1846 (4)0.9944 (4)0.2885 (3)0.0437 (7)
H10.82630.44020.22900.049*
H30.56710.17930.11810.061*
H40.31320.21780.05430.062*
H50.32630.36820.14630.049*
H70.95040.73530.33750.044*
H91.00501.19370.30890.053*
H100.71591.13810.35580.056*
H110.55470.88160.39090.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.0330 (1)0.0420 (1)0.0461 (1)0.01448 (8)0.00651 (8)0.00365 (9)
Cu10.0386 (2)0.0376 (2)0.0424 (2)0.0104 (2)0.0095 (2)0.0001 (2)
N10.036 (1)0.037 (1)0.034 (1)0.012 (1)0.008 (1)0.001 (1)
N20.050 (2)0.147 (4)0.078 (3)0.046 (2)0.000 (2)0.034 (3)
N30.034 (1)0.032 (1)0.033 (1)0.008 (1)0.005 (1)0.000 (1)
N40.048 (2)0.060 (2)0.078 (2)0.016 (1)0.018 (2)0.011 (2)
C10.036 (2)0.048 (2)0.037 (2)0.014 (1)0.001 (1)0.004 (1)
C20.041 (2)0.061 (2)0.037 (2)0.023 (2)0.006 (1)0.001 (2)
C30.049 (2)0.070 (2)0.035 (2)0.025 (2)0.002 (1)0.010 (2)
C40.041 (2)0.070 (2)0.040 (2)0.018 (2)0.002 (1)0.009 (2)
C50.035 (2)0.050 (2)0.040 (2)0.016 (1)0.006 (1)0.000 (1)
C60.046 (2)0.088 (3)0.047 (2)0.031 (2)0.002 (2)0.021 (2)
C70.038 (2)0.034 (2)0.039 (2)0.012 (1)0.006 (1)0.001 (1)
C80.036 (2)0.041 (2)0.030 (2)0.006 (1)0.005 (1)0.001 (1)
C90.047 (2)0.031 (2)0.050 (2)0.007 (1)0.005 (1)0.005 (1)
C100.047 (2)0.036 (2)0.059 (2)0.019 (1)0.004 (2)0.002 (1)
C110.037 (2)0.038 (2)0.041 (2)0.013 (1)0.002 (1)0.000 (1)
C120.043 (2)0.039 (2)0.047 (2)0.009 (1)0.010 (1)0.005 (1)
Geometric parameters (Å, º) top
I1—Cu12.6450 (5)C3—C41.370 (5)
I1—Cu1i2.6496 (5)C4—C51.382 (5)
Cu1—N12.073 (2)C7—C81.382 (4)
Cu1—N32.082 (2)C8—C91.380 (4)
Cu1—I1i2.6496 (5)C8—C121.443 (4)
Cu1—Cu1i2.6643 (8)C9—C101.374 (5)
N1—C11.336 (4)C10—C111.384 (4)
N1—C51.332 (4)C1—H10.93
N2—C61.128 (5)C3—H30.93
N3—C111.336 (4)C4—H40.93
N3—C71.337 (4)C5—H50.93
N4—C121.134 (4)C7—H70.93
C1—C21.383 (4)C9—H90.93
C2—C31.389 (5)C10—H100.93
C2—C61.441 (5)C11—H110.93
Cu1—I1—Cu1i60.43 (2)N3—C7—C8122.7 (3)
N1—Cu1—N3107.55 (9)C7—C8—C9119.3 (3)
N1—Cu1—I1107.12 (7)C7—C8—C12119.3 (3)
N1—Cu1—I1i108.03 (7)C9—C8—C12121.4 (3)
N3—Cu1—I1106.07 (7)C10—C9—C8118.6 (3)
N3—Cu1—I1i107.96 (7)C9—C10—C11118.7 (3)
I1—Cu1—I1i119.57 (2)N3—C11—C10123.4 (3)
N1—Cu1—Cu1i126.87 (7)N4—C12—C8179.0 (4)
N3—Cu1—Cu1i125.56 (7)N1—C1—H1118.7
I1—Cu1—Cu1i59.87 (2)C2—C1—H1118.7
I1i—Cu1—Cu1i59.70 (2)C4—C3—H3121.2
C1—N1—C5117.3 (2)C2—C3—H3121.2
C1—N1—Cu1121.3 (2)C3—C4—H4120.4
C5—N1—Cu1121.3 (2)C5—C4—H4120.4
C11—N3—C7117.4 (2)N1—C5—H5118.2
C11—N3—Cu1121.1 (2)C4—C5—H5118.2
C7—N3—Cu1121.3 (2)N3—C7—H7118.7
N1—C1—C2122.6 (3)C8—C7—H7118.7
C1—C2—C3119.6 (3)C10—C9—H9120.7
C1—C2—C6119.7 (3)C8—C9—H9120.7
C3—C2—C6120.7 (3)C9—C10—H10120.7
C4—C3—C2117.7 (3)C11—C10—H10120.7
C3—C4—C5119.3 (3)N3—C11—H11118.3
N1—C5—C4123.6 (3)C10—C11—H11118.3
N2—C6—C2179.1 (4)
Cu1i—I1—Cu1—N1123.17 (7)Cu1—N1—C1—C2178.6 (2)
Cu1i—I1—Cu1—N3122.18 (7)N1—C1—C2—C30.9 (5)
Cu1i—I1—Cu1—I1i0.0N1—C1—C2—C6179.0 (3)
N3—Cu1—N1—C163.8 (2)C1—C2—C3—C41.1 (5)
I1—Cu1—N1—C149.8 (2)C6—C2—C3—C4178.8 (4)
I1i—Cu1—N1—C1179.9 (2)C2—C3—C4—C50.1 (5)
Cu1i—Cu1—N1—C1114.7 (2)C1—N1—C5—C41.4 (5)
N3—Cu1—N1—C5114.4 (2)Cu1—N1—C5—C4179.7 (3)
I1—Cu1—N1—C5132.0 (2)C3—C4—C5—N11.2 (5)
I1i—Cu1—N1—C51.9 (2)C11—N3—C7—C81.1 (4)
Cu1i—Cu1—N1—C567.1 (2)Cu1—N3—C7—C8175.4 (2)
N1—Cu1—N3—C11119.8 (2)N3—C7—C8—C91.8 (5)
I1—Cu1—N3—C11125.9 (2)N3—C7—C8—C12179.4 (3)
I1i—Cu1—N3—C113.4 (2)C7—C8—C9—C101.5 (5)
Cu1i—Cu1—N3—C1161.7 (2)C12—C8—C9—C10179.0 (3)
N1—Cu1—N3—C756.5 (2)C8—C9—C10—C110.5 (5)
I1—Cu1—N3—C757.9 (2)C7—N3—C11—C100.0 (4)
I1i—Cu1—N3—C7172.9 (2)Cu1—N3—C11—C10176.4 (2)
Cu1i—Cu1—N3—C7122.0 (2)C9—C10—C11—N30.2 (5)
C5—N1—C1—C20.3 (4)
Symmetry code: (i) x+1, y+1, z+1.
 

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