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In the title complex, [Cu2I2(C12H8N2)2]·C2H3N, two CuI atoms are bridged by two I atoms and each CuI atom is chelated by a 1,10-phenanthroline ligand to give four-coordinate tetrahedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805006458/rn6037sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805006458/rn6037Isup2.hkl
Contains datablock I

CCDC reference: 270510

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.041
  • wR factor = 0.107
  • Data-to-parameter ratio = 18.9

checkCIF/PLATON results

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Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 - Cu1 .. 21.67 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 - Cu2 .. 22.12 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I2 - Cu1 .. 19.06 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I2 - Cu2 .. 12.97 su
Alert level C PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C25 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H3 N
0 ALERT level A = In general: serious problem 4 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 4 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 2 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-µ2-Iodo-bis[(1,10-phenanthroline-κ2N,N')copper(I)] acetonitrile solvate top
Crystal data top
[Cu2I2(C12H8N2)2]·C2H3NF(000) = 1496
Mr = 782.36Dx = 1.972 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 4519 reflections
a = 10.4920 (6) Åθ = 2.6–26.0°
b = 23.6166 (13) ŵ = 3.98 mm1
c = 10.6391 (6) ÅT = 295 K
β = 91.436 (1)°Prism, red
V = 2635.4 (3) Å30.25 × 0.16 × 0.15 mm
Z = 4
Data collection top
Bruker APEX area-detector
diffractometer
5991 independent reflections
Radiation source: fine-focus sealed tube4466 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 27.5°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
h = 1313
Tmin = 0.409, Tmax = 0.550k = 3030
16362 measured reflectionsl = 1013
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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.107H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0544P)2 + 0.5635P]
where P = (Fo2 + 2Fc2)/3
5991 reflections(Δ/σ)max = 0.001
317 parametersΔρmax = 1.57 e Å3
0 restraintsΔρmin = 1.06 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
I10.47039 (3)0.614041 (14)0.29745 (3)0.05763 (12)
I20.06800 (3)0.588132 (17)0.40901 (3)0.06676 (13)
Cu10.23059 (6)0.60719 (3)0.23507 (5)0.05500 (16)
Cu20.29632 (6)0.62236 (2)0.47009 (5)0.05487 (16)
C10.1268 (4)0.63606 (19)0.0094 (4)0.0444 (9)
C20.1399 (5)0.7182 (2)0.1041 (5)0.0601 (12)
H20.16140.73720.17830.072*
C30.0884 (5)0.7497 (2)0.0036 (6)0.0739 (16)
H30.07700.78860.01100.089*
C40.0552 (5)0.7225 (3)0.1050 (5)0.0686 (15)
H40.02050.74280.17250.082*
C50.0732 (4)0.6646 (2)0.1152 (4)0.0573 (12)
C60.0431 (5)0.6321 (3)0.2260 (5)0.0750 (17)
H60.00890.65040.29650.090*
C70.0623 (5)0.5769 (3)0.2309 (5)0.0751 (16)
H70.04150.55740.30450.090*
C80.1144 (4)0.5465 (2)0.1254 (4)0.0595 (13)
C90.1333 (6)0.4873 (3)0.1247 (6)0.0780 (16)
H90.11160.46580.19520.094*
C100.1830 (5)0.4625 (2)0.0207 (6)0.0806 (17)
H100.19540.42350.01900.097*
C110.2160 (5)0.4949 (2)0.0844 (5)0.0630 (13)
H110.25220.47700.15450.076*
C120.1472 (4)0.57570 (19)0.0151 (4)0.0455 (10)
C130.3771 (3)0.64695 (18)0.7260 (4)0.0426 (9)
C140.4047 (4)0.5520 (2)0.6970 (4)0.0549 (11)
H140.39940.52020.64540.066*
C150.4495 (5)0.5449 (2)0.8205 (5)0.0635 (13)
H150.47410.50930.84980.076*
C160.4567 (4)0.5901 (2)0.8962 (5)0.0573 (12)
H160.48560.58580.97900.069*
C170.4214 (4)0.6434 (2)0.8525 (4)0.0477 (10)
C180.4284 (5)0.6941 (3)0.9258 (5)0.0650 (14)
H180.45770.69221.00890.078*
C190.3939 (5)0.7440 (2)0.8781 (5)0.0698 (15)
H190.40120.77620.92810.084*
C200.3456 (4)0.7494 (2)0.7512 (5)0.0555 (12)
C210.3022 (5)0.8000 (2)0.6967 (6)0.0776 (16)
H210.30600.83350.74280.093*
C220.2548 (5)0.8007 (2)0.5776 (7)0.0833 (18)
H220.22510.83420.54180.100*
C230.2510 (5)0.7505 (2)0.5091 (5)0.0661 (13)
H230.21920.75140.42680.079*
C240.3363 (4)0.70046 (17)0.6760 (4)0.0430 (9)
C250.2762 (6)0.6138 (4)0.6593 (8)0.089 (2)
C260.2711 (6)0.5687 (4)0.5692 (7)0.117 (3)
H26A0.18430.56270.54580.176*
H26B0.32170.57850.49600.176*
H26C0.30380.53460.60560.176*
N10.1595 (3)0.66280 (16)0.0992 (3)0.0481 (8)
N20.1976 (3)0.55025 (15)0.0880 (3)0.0475 (8)
N30.3694 (3)0.60119 (15)0.6494 (3)0.0457 (8)
N40.2904 (3)0.70142 (14)0.5559 (3)0.0490 (8)
N50.2796 (7)0.6481 (3)0.7325 (9)0.125 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.05207 (19)0.0682 (2)0.0524 (2)0.00030 (14)0.00392 (14)0.01020 (15)
I20.0624 (2)0.0930 (3)0.04467 (19)0.02340 (18)0.00263 (14)0.00242 (16)
Cu10.0653 (4)0.0623 (4)0.0369 (3)0.0036 (3)0.0099 (3)0.0005 (2)
Cu20.0648 (4)0.0569 (3)0.0423 (3)0.0046 (3)0.0106 (3)0.0068 (2)
C10.033 (2)0.063 (3)0.037 (2)0.0018 (19)0.0019 (16)0.005 (2)
C20.066 (3)0.059 (3)0.056 (3)0.006 (2)0.007 (2)0.002 (2)
C30.070 (3)0.065 (3)0.088 (4)0.023 (3)0.018 (3)0.024 (3)
C40.055 (3)0.087 (4)0.064 (3)0.017 (3)0.002 (2)0.030 (3)
C50.038 (2)0.088 (4)0.046 (3)0.003 (2)0.0000 (19)0.015 (2)
C60.049 (3)0.132 (5)0.043 (3)0.000 (3)0.012 (2)0.020 (3)
C70.062 (3)0.123 (5)0.040 (3)0.010 (3)0.011 (2)0.008 (3)
C80.044 (2)0.092 (4)0.043 (3)0.009 (2)0.0006 (19)0.017 (3)
C90.079 (4)0.085 (4)0.070 (4)0.016 (3)0.001 (3)0.035 (3)
C100.082 (4)0.061 (3)0.100 (5)0.001 (3)0.002 (3)0.030 (3)
C110.066 (3)0.054 (3)0.068 (3)0.001 (2)0.009 (3)0.002 (2)
C120.033 (2)0.065 (3)0.039 (2)0.0029 (19)0.0036 (16)0.006 (2)
C130.033 (2)0.054 (2)0.041 (2)0.0057 (18)0.0006 (16)0.0059 (19)
C140.057 (3)0.051 (3)0.057 (3)0.002 (2)0.000 (2)0.000 (2)
C150.058 (3)0.066 (3)0.066 (3)0.006 (2)0.004 (2)0.021 (3)
C160.045 (3)0.083 (4)0.044 (3)0.004 (2)0.004 (2)0.010 (2)
C170.035 (2)0.067 (3)0.040 (2)0.005 (2)0.0013 (17)0.006 (2)
C180.060 (3)0.093 (4)0.042 (3)0.010 (3)0.006 (2)0.017 (3)
C190.070 (3)0.072 (3)0.067 (3)0.016 (3)0.001 (3)0.034 (3)
C200.047 (3)0.054 (3)0.066 (3)0.006 (2)0.003 (2)0.016 (2)
C210.077 (4)0.047 (3)0.108 (5)0.002 (3)0.003 (3)0.023 (3)
C220.086 (4)0.045 (3)0.117 (5)0.003 (3)0.019 (4)0.007 (3)
C230.069 (3)0.056 (3)0.073 (3)0.002 (2)0.014 (3)0.007 (3)
C240.035 (2)0.045 (2)0.048 (2)0.0036 (17)0.0034 (17)0.0046 (19)
C250.061 (4)0.101 (5)0.105 (6)0.006 (4)0.001 (4)0.029 (4)
C260.082 (5)0.186 (9)0.083 (5)0.017 (5)0.000 (4)0.016 (6)
N10.049 (2)0.056 (2)0.0395 (19)0.0043 (17)0.0027 (15)0.0025 (17)
N20.0434 (19)0.053 (2)0.046 (2)0.0011 (16)0.0039 (16)0.0050 (17)
N30.0426 (19)0.048 (2)0.046 (2)0.0015 (16)0.0034 (16)0.0028 (16)
N40.046 (2)0.047 (2)0.054 (2)0.0030 (16)0.0028 (16)0.0009 (17)
N50.092 (4)0.098 (5)0.185 (8)0.004 (4)0.005 (5)0.018 (5)
Geometric parameters (Å, º) top
I1—Cu12.5909 (6)C11—H110.9300
I1—Cu22.6297 (7)C12—N21.348 (5)
I2—Cu12.5876 (7)C13—N31.355 (5)
I2—Cu22.5953 (7)C13—C171.415 (6)
Cu1—N12.078 (3)C13—C241.432 (6)
Cu1—N22.085 (3)C14—N31.317 (5)
Cu2—N32.099 (4)C14—C151.394 (6)
Cu2—N42.080 (4)C14—H140.9300
Cu1—Cu22.6018 (8)C15—C161.339 (7)
C1—N11.353 (5)C15—H150.9300
C1—C51.417 (6)C16—C171.388 (6)
C1—C121.443 (6)C16—H160.9300
C2—N11.326 (6)C17—C181.432 (7)
C2—C31.400 (7)C18—C191.330 (8)
C2—H20.9300C18—H180.9300
C3—C41.360 (8)C19—C201.435 (7)
C3—H30.9300C19—H190.9300
C4—C51.384 (8)C20—C211.400 (7)
C4—H40.9300C20—C241.409 (6)
C5—C61.436 (8)C21—C221.349 (8)
C6—C71.320 (8)C21—H210.9300
C6—H60.9300C22—C231.392 (7)
C7—C81.429 (7)C22—H220.9300
C7—H70.9300C23—N41.322 (6)
C8—C121.396 (6)C23—H230.9300
C8—C91.412 (8)C24—N41.354 (5)
C9—C101.346 (8)C25—N51.125 (9)
C9—H90.9300C25—C261.435 (11)
C10—C111.392 (7)C26—H26A0.9600
C10—H100.9300C26—H26B0.9600
C11—N21.322 (6)C26—H26C0.9600
I1—Cu1—I2118.75 (2)C8—C12—C1119.3 (4)
I1—Cu1—N1117.9 (1)N3—C13—C17122.5 (4)
I1—Cu1—N2112.0 (1)N3—C13—C24117.9 (4)
I2—Cu1—N1112.1 (1)C17—C13—C24119.6 (4)
I2—Cu1—N2108.9 (1)N3—C14—C15123.6 (5)
N1—Cu1—N280.6 (1)N3—C14—H14118.2
Cu1—I1—Cu259.78 (2)C15—C14—H14118.2
Cu1—I2—Cu260.26 (2)C16—C15—C14118.9 (5)
N1—Cu1—Cu2131.57 (10)C16—C15—H15120.5
N2—Cu1—Cu2147.64 (10)C14—C15—H15120.5
I2—Cu1—Cu260.02 (2)C15—C16—C17120.7 (4)
I1—Cu1—Cu260.852 (19)C15—C16—H16119.6
N4—Cu2—N380.17 (14)C17—C16—H16119.6
N4—Cu2—I2110.60 (10)C16—C17—C13116.8 (4)
N3—Cu2—I2117.87 (10)C16—C17—C18124.5 (4)
N4—Cu2—Cu1122.35 (10)C13—C17—C18118.6 (4)
N3—Cu2—Cu1157.34 (10)C19—C18—C17121.6 (4)
I2—Cu2—Cu159.720 (19)C19—C18—H18119.2
N4—Cu2—I1113.73 (10)C17—C18—H18119.2
N3—Cu2—I1111.88 (10)C18—C19—C20121.6 (5)
I2—Cu2—I1117.04 (2)C18—C19—H19119.2
Cu1—Cu2—I159.37 (2)C20—C19—H19119.2
N1—C1—C5122.9 (4)C21—C20—C24116.6 (4)
N1—C1—C12117.5 (4)C21—C20—C19124.7 (5)
C5—C1—C12119.5 (4)C24—C20—C19118.7 (5)
N1—C2—C3123.5 (5)C22—C21—C20120.5 (5)
N1—C2—H2118.3C22—C21—H21119.8
C3—C2—H2118.3C20—C21—H21119.8
C4—C3—C2118.9 (5)C21—C22—C23119.2 (5)
C4—C3—H3120.5C21—C22—H22120.4
C2—C3—H3120.5C23—C22—H22120.4
C3—C4—C5120.1 (5)N4—C23—C22123.0 (5)
C3—C4—H4120.0N4—C23—H23118.5
C5—C4—H4120.0C22—C23—H23118.5
C4—C5—C1117.4 (5)N4—C24—C20122.7 (4)
C4—C5—C6124.4 (5)N4—C24—C13117.5 (4)
C1—C5—C6118.2 (5)C20—C24—C13119.8 (4)
C7—C6—C5122.0 (5)N5—C25—C26178.1 (9)
C7—C6—H6119.0C25—C26—H26A109.5
C5—C6—H6119.0C25—C26—H26B109.5
C6—C7—C8121.3 (5)H26A—C26—H26B109.5
C6—C7—H7119.3C25—C26—H26C109.5
C8—C7—H7119.3H26A—C26—H26C109.5
C12—C8—C9116.9 (5)H26B—C26—H26C109.5
C12—C8—C7119.6 (5)C2—N1—C1117.3 (4)
C9—C8—C7123.5 (5)C2—N1—Cu1130.5 (3)
C10—C9—C8119.2 (5)C1—N1—Cu1112.2 (3)
C10—C9—H9120.4C11—N2—C12118.1 (4)
C8—C9—H9120.4C11—N2—Cu1129.6 (3)
C9—C10—C11120.3 (5)C12—N2—Cu1112.2 (3)
C9—C10—H10119.9C14—N3—C13117.5 (4)
C11—C10—H10119.9C14—N3—Cu2130.7 (3)
N2—C11—C10122.3 (5)C13—N3—Cu2111.8 (3)
N2—C11—H11118.9C23—N4—C24118.0 (4)
C10—C11—H11118.9C23—N4—Cu2129.3 (3)
N2—C12—C8123.2 (4)C24—N4—Cu2112.6 (3)
N2—C12—C1117.5 (4)
Cu2—I2—Cu1—N1126.34 (11)C20—C21—C22—C230.7 (9)
Cu2—I2—Cu1—N2146.42 (11)C21—C22—C23—N40.8 (9)
Cu2—I2—Cu1—I116.68 (2)C21—C20—C24—N41.3 (6)
Cu2—I1—Cu1—N1124.35 (12)C19—C20—C24—N4179.1 (4)
Cu2—I1—Cu1—N2144.88 (11)C21—C20—C24—C13179.0 (4)
Cu2—I1—Cu1—I216.54 (2)C19—C20—C24—C131.2 (6)
Cu1—I2—Cu2—N4116.26 (11)N3—C13—C24—N41.3 (5)
Cu1—I2—Cu2—N3154.16 (11)C17—C13—C24—N4177.7 (4)
Cu1—I2—Cu2—I116.16 (2)N3—C13—C24—C20178.4 (4)
N1—Cu1—Cu2—N42.52 (18)C17—C13—C24—C202.6 (6)
N2—Cu1—Cu2—N4174.3 (2)C3—C2—N1—C10.4 (7)
I2—Cu1—Cu2—N496.46 (12)C3—C2—N1—Cu1178.7 (3)
I1—Cu1—Cu2—N4100.29 (12)C5—C1—N1—C20.2 (6)
N1—Cu1—Cu2—N3175.7 (3)C12—C1—N1—C2179.6 (4)
N2—Cu1—Cu2—N312.5 (3)C5—C1—N1—Cu1178.5 (3)
I2—Cu1—Cu2—N390.4 (3)C12—C1—N1—Cu11.0 (4)
I1—Cu1—Cu2—N372.9 (3)N2—Cu1—N1—C2179.6 (4)
N1—Cu1—Cu2—I293.93 (13)I2—Cu1—N1—C272.9 (4)
N2—Cu1—Cu2—I277.84 (18)I1—Cu1—N1—C270.4 (4)
I1—Cu1—Cu2—I2163.26 (2)Cu2—Cu1—N1—C24.1 (5)
N1—Cu1—Cu2—I1102.81 (13)N2—Cu1—N1—C11.2 (3)
N2—Cu1—Cu2—I185.42 (18)I2—Cu1—N1—C1105.5 (3)
I2—Cu1—Cu2—I1163.26 (2)I1—Cu1—N1—C1111.1 (3)
Cu1—I1—Cu2—N4114.77 (11)Cu2—Cu1—N1—C1174.4 (2)
Cu1—I1—Cu2—N3156.63 (11)C10—C11—N2—C121.2 (7)
Cu1—I1—Cu2—I216.22 (2)C10—C11—N2—Cu1176.9 (4)
N1—C2—C3—C40.6 (8)C8—C12—N2—C110.4 (6)
C2—C3—C4—C50.3 (7)C1—C12—N2—C11179.5 (4)
C3—C4—C5—C10.1 (7)C8—C12—N2—Cu1178.8 (3)
C3—C4—C5—C6179.2 (5)C1—C12—N2—Cu11.1 (4)
N1—C1—C5—C40.4 (6)N1—Cu1—N2—C11179.4 (4)
C12—C1—C5—C4179.9 (4)I2—Cu1—N2—C1169.2 (4)
N1—C1—C5—C6179.5 (4)I1—Cu1—N2—C1164.2 (4)
C12—C1—C5—C61.0 (6)Cu2—Cu1—N2—C115.6 (5)
C4—C5—C6—C7179.9 (5)N1—Cu1—N2—C121.2 (3)
C1—C5—C6—C70.9 (7)I2—Cu1—N2—C12109.0 (3)
C5—C6—C7—C80.0 (8)I1—Cu1—N2—C12117.6 (3)
C6—C7—C8—C120.8 (8)Cu2—Cu1—N2—C12172.54 (19)
C6—C7—C8—C9178.1 (5)C15—C14—N3—C130.4 (7)
C12—C8—C9—C101.1 (8)C15—C14—N3—Cu2178.6 (3)
C7—C8—C9—C10180.0 (5)C17—C13—N3—C140.3 (6)
C8—C9—C10—C110.4 (9)C24—C13—N3—C14178.7 (4)
C9—C10—C11—N21.6 (9)C17—C13—N3—Cu2178.9 (3)
C9—C8—C12—N21.5 (7)C24—C13—N3—Cu20.1 (4)
C7—C8—C12—N2179.5 (4)N4—Cu2—N3—C14177.7 (4)
C9—C8—C12—C1178.3 (4)I2—Cu2—N3—C1469.5 (4)
C7—C8—C12—C10.6 (6)Cu1—Cu2—N3—C148.2 (6)
N1—C1—C12—N20.1 (5)I1—Cu2—N3—C1470.6 (4)
C5—C1—C12—N2179.6 (4)N4—Cu2—N3—C130.7 (3)
N1—C1—C12—C8179.8 (4)I2—Cu2—N3—C13108.9 (3)
C5—C1—C12—C80.3 (6)Cu1—Cu2—N3—C13173.47 (19)
N3—C14—C15—C160.6 (7)I1—Cu2—N3—C13111.1 (3)
C14—C15—C16—C170.7 (7)C22—C23—N4—C240.1 (8)
C15—C16—C17—C130.6 (7)C22—C23—N4—Cu2178.7 (4)
C15—C16—C17—C18178.7 (5)C20—C24—N4—C231.2 (6)
N3—C13—C17—C160.4 (6)C13—C24—N4—C23179.2 (4)
C24—C13—C17—C16178.5 (4)C20—C24—N4—Cu2177.8 (3)
N3—C13—C17—C18178.9 (4)C13—C24—N4—Cu21.8 (4)
C24—C13—C17—C182.2 (6)N3—Cu2—N4—C23179.8 (4)
C16—C17—C18—C19179.5 (5)I2—Cu2—N4—C2363.6 (4)
C13—C17—C18—C190.3 (7)Cu1—Cu2—N4—C232.9 (5)
C17—C18—C19—C201.2 (8)I1—Cu2—N4—C2370.5 (4)
C18—C19—C20—C21176.9 (5)N3—Cu2—N4—C241.4 (3)
C18—C19—C20—C240.7 (7)I2—Cu2—N4—C24117.6 (3)
C24—C20—C21—C220.3 (8)Cu1—Cu2—N4—C24176.0 (2)
C19—C20—C21—C22178.0 (5)I1—Cu2—N4—C24108.3 (3)
 

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