Download citation
Download citation
link to html
In the title compound, [Cu2I2(C2H3N)2(C18H15O3P)2], (CuI)2 rings are found in which each Cu atom is coordinated by one tri­phenyl­phosphite ligand and one aceto­nitrile ligand within a slightly distorted tetrahedron. All atoms are located in general positions and the (CuI)2 rings are located on centres of inversion. In the crystal structure, the Cu and I atoms are packed in a layer-like arrangement.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803023304/bt6362sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803023304/bt6362Isup2.hkl
Contains datablock I

CCDC reference: 226663

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.026
  • wR factor = 0.066
  • Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 - Cu1 = 26.30 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) I1 - Cu1_a = 27.41 su
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.75 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.07 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - P1 = 7.08 su PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C41
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 5 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 5 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

Computing details top

Data collection: IPDS (Stoe & Cie, 1998); cell refinement: IPDS; data reduction: IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: CIFTAB in SHELXTL.

Di-µ-iodo-bis[(acetonitrile-κN)(triphenylphosphite-κP)copper(I)] top
Crystal data top
[Cu2I2(C2H3N)2(C18H15O3P)2]F(000) = 1064
Mr = 1083.53Dx = 1.697 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.0239 (6) ÅCell parameters from 8000 reflections
b = 30.1204 (16) Åθ = 14–23°
c = 8.4220 (5) ŵ = 2.58 mm1
β = 112.139 (7)°T = 293 K
V = 2120.4 (2) Å3Block, colourless
Z = 20.1 × 0.1 × 0.1 mm
Data collection top
Stoe IPDS
diffractometer
4082 independent reflections
Radiation source: fine-focus sealed tube3559 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ scansθmax = 25.9°, θmin = 2.5°
Absorption correction: numerical
(X-SHAPE; Stoe & Cie, 1998)
h = 1111
Tmin = 0.760, Tmax = 0.771k = 3637
17645 measured reflectionsl = 109
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.026H-atom parameters constrained
wR(F2) = 0.066 w = 1/[σ2(Fo2) + (0.0453P)2 + 0.0308P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
4082 reflectionsΔρmax = 0.65 e Å3
246 parametersΔρmin = 0.66 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0043 (3)
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
Cu10.11001 (3)0.040175 (10)0.60058 (4)0.02639 (10)
I10.00005 (2)0.025384 (6)0.26613 (2)0.03119 (8)
P10.04610 (7)0.10669 (2)0.66251 (8)0.02220 (15)
O10.0147 (2)0.14483 (6)0.5173 (2)0.0284 (4)
C10.0873 (3)0.17001 (8)0.4615 (3)0.0235 (5)
C20.0743 (3)0.21552 (9)0.4677 (4)0.0329 (6)
H20.00570.22830.51390.039*
C30.1652 (4)0.24196 (9)0.4038 (4)0.0395 (7)
H30.15620.27270.40530.047*
C40.2684 (4)0.22281 (10)0.3383 (4)0.0383 (7)
H40.32940.24070.29630.046*
C50.2818 (3)0.17702 (9)0.3345 (4)0.0332 (6)
H50.35180.16430.29010.040*
C60.1909 (3)0.15012 (8)0.3970 (3)0.0274 (5)
H60.19960.11940.39550.033*
O20.1801 (2)0.13650 (6)0.8069 (2)0.0256 (4)
C110.3018 (3)0.11841 (8)0.9511 (3)0.0223 (5)
C120.4532 (3)0.13632 (10)0.9948 (4)0.0328 (6)
H120.47240.15840.92790.039*
C130.5761 (3)0.12070 (11)1.1404 (4)0.0415 (7)
H130.67840.13241.17060.050*
C140.5485 (3)0.08803 (10)1.2407 (4)0.0384 (7)
H140.63170.07761.33730.046*
C150.3958 (3)0.07098 (9)1.1963 (4)0.0323 (6)
H150.37630.04931.26480.039*
C160.2709 (3)0.08585 (8)1.0500 (3)0.0253 (5)
H160.16860.07411.01950.030*
O30.1047 (2)0.10662 (6)0.7197 (2)0.0272 (4)
C210.1642 (3)0.14504 (8)0.7717 (3)0.0241 (5)
C220.1033 (3)0.15657 (9)0.9433 (3)0.0280 (5)
H220.02060.14031.02190.034*
C230.1673 (3)0.19273 (9)0.9963 (4)0.0320 (6)
H230.12710.20091.11120.038*
C240.2907 (3)0.21681 (9)0.8794 (4)0.0324 (6)
H240.33230.24130.91560.039*
C250.3525 (3)0.20444 (10)0.7081 (4)0.0370 (6)
H250.43680.22040.62990.044*
C260.2887 (3)0.16832 (10)0.6532 (4)0.0331 (6)
H260.32920.16000.53850.040*
N10.3502 (3)0.03450 (8)0.6860 (4)0.0369 (6)
C410.4840 (3)0.03922 (10)0.7510 (4)0.0330 (6)
C420.6553 (4)0.04523 (12)0.8394 (6)0.0614 (11)
H42A0.67790.07600.86870.092*
H42B0.70920.03610.76590.092*
H42C0.69220.02760.94200.092*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.02212 (16)0.02615 (17)0.02937 (19)0.00179 (12)0.00796 (13)0.00245 (12)
I10.04037 (12)0.03117 (12)0.02448 (12)0.00781 (7)0.01501 (8)0.00324 (6)
P10.0227 (3)0.0229 (3)0.0206 (3)0.0011 (2)0.0077 (2)0.0008 (2)
O10.0265 (9)0.0346 (10)0.0243 (10)0.0087 (7)0.0096 (7)0.0080 (7)
C10.0292 (12)0.0241 (12)0.0140 (12)0.0040 (10)0.0044 (9)0.0025 (9)
C20.0431 (16)0.0260 (13)0.0250 (14)0.0098 (11)0.0076 (11)0.0007 (11)
C30.0537 (18)0.0212 (13)0.0324 (16)0.0002 (12)0.0036 (13)0.0013 (11)
C40.0426 (16)0.0381 (16)0.0258 (15)0.0137 (12)0.0032 (12)0.0067 (12)
C50.0335 (14)0.0399 (16)0.0269 (15)0.0027 (11)0.0124 (11)0.0018 (11)
C60.0348 (14)0.0227 (13)0.0253 (14)0.0026 (10)0.0119 (11)0.0007 (10)
O20.0292 (9)0.0219 (9)0.0235 (10)0.0015 (7)0.0075 (7)0.0034 (7)
C110.0231 (12)0.0218 (12)0.0222 (13)0.0003 (9)0.0088 (9)0.0017 (9)
C120.0310 (14)0.0398 (15)0.0316 (16)0.0109 (11)0.0164 (12)0.0011 (11)
C130.0242 (14)0.0590 (19)0.0405 (18)0.0079 (13)0.0112 (12)0.0068 (14)
C140.0302 (14)0.0460 (18)0.0314 (16)0.0092 (12)0.0030 (12)0.0007 (12)
C150.0385 (15)0.0248 (13)0.0322 (15)0.0032 (11)0.0118 (12)0.0043 (11)
C160.0253 (12)0.0228 (12)0.0293 (14)0.0027 (9)0.0122 (10)0.0008 (10)
O30.0264 (9)0.0256 (9)0.0327 (11)0.0014 (7)0.0146 (8)0.0045 (7)
C210.0229 (12)0.0260 (12)0.0253 (14)0.0060 (9)0.0114 (10)0.0037 (10)
C220.0254 (12)0.0338 (14)0.0225 (13)0.0017 (10)0.0065 (10)0.0002 (10)
C230.0329 (14)0.0387 (16)0.0240 (14)0.0074 (11)0.0102 (11)0.0099 (11)
C240.0333 (14)0.0299 (14)0.0399 (17)0.0030 (11)0.0205 (12)0.0081 (12)
C250.0347 (15)0.0432 (17)0.0329 (16)0.0113 (12)0.0126 (12)0.0044 (12)
C260.0323 (14)0.0433 (16)0.0202 (14)0.0044 (12)0.0059 (11)0.0036 (11)
N10.0245 (13)0.0351 (13)0.0480 (16)0.0018 (9)0.0102 (11)0.0031 (11)
C410.0259 (15)0.0272 (13)0.0481 (18)0.0007 (10)0.0163 (13)0.0023 (11)
C420.0241 (15)0.049 (2)0.105 (3)0.0066 (14)0.0175 (18)0.019 (2)
Geometric parameters (Å, º) top
Cu1—N12.018 (2)C13—C141.380 (5)
Cu1—P12.2011 (7)C13—H130.9300
Cu1—I1i2.6427 (4)C14—C151.383 (4)
Cu1—I12.6477 (4)C14—H140.9300
I1—Cu1i2.6427 (4)C15—C161.394 (4)
P1—O31.6054 (18)C15—H150.9300
P1—O11.6159 (18)C16—H160.9300
P1—O21.6247 (18)O3—C211.413 (3)
O1—C11.403 (3)C21—C261.380 (4)
C1—C21.379 (4)C21—C221.383 (4)
C1—C61.382 (4)C22—C231.383 (4)
C2—C31.389 (4)C22—H220.9300
C2—H20.9300C23—C241.382 (4)
C3—C41.375 (5)C23—H230.9300
C3—H30.9300C24—C251.387 (4)
C4—C51.386 (4)C24—H240.9300
C4—H40.9300C25—C261.389 (4)
C5—C61.390 (4)C25—H250.9300
C5—H50.9300C26—H260.9300
C6—H60.9300N1—C411.131 (3)
O2—C111.404 (3)C41—C421.452 (4)
C11—C161.381 (3)C42—H42A0.9600
C11—C121.384 (3)C42—H42B0.9600
C12—C131.389 (4)C42—H42C0.9600
C12—H120.9300
N1—Cu1—P1109.56 (7)C14—C13—C12120.9 (3)
N1—Cu1—I1i108.07 (8)C14—C13—H13119.5
P1—Cu1—I1i113.93 (2)C12—C13—H13119.5
N1—Cu1—I1106.68 (8)C13—C14—C15119.4 (3)
P1—Cu1—I1112.24 (2)C13—C14—H14120.3
I1i—Cu1—I1106.011 (12)C15—C14—H14120.3
Cu1i—I1—Cu173.989 (12)C14—C15—C16120.8 (3)
O3—P1—O198.26 (9)C14—C15—H15119.6
O3—P1—O2104.62 (10)C16—C15—H15119.6
O1—P1—O296.80 (10)C11—C16—C15118.8 (2)
O3—P1—Cu1113.40 (7)C11—C16—H16120.6
O1—P1—Cu1120.81 (7)C15—C16—H16120.6
O2—P1—Cu1119.52 (7)C21—O3—P1123.79 (15)
C1—O1—P1124.00 (15)C26—C21—C22121.5 (2)
C2—C1—C6121.7 (2)C26—C21—O3119.5 (2)
C2—C1—O1116.7 (2)C22—C21—O3118.8 (2)
C6—C1—O1121.6 (2)C23—C22—C21119.0 (2)
C1—C2—C3119.0 (3)C23—C22—H22120.5
C1—C2—H2120.5C21—C22—H22120.5
C3—C2—H2120.5C24—C23—C22120.4 (3)
C4—C3—C2120.2 (3)C24—C23—H23119.8
C4—C3—H3119.9C22—C23—H23119.8
C2—C3—H3119.9C23—C24—C25120.0 (3)
C3—C4—C5120.3 (3)C23—C24—H24120.0
C3—C4—H4119.8C25—C24—H24120.0
C5—C4—H4119.8C24—C25—C26120.1 (3)
C4—C5—C6120.1 (3)C24—C25—H25119.9
C4—C5—H5119.9C26—C25—H25119.9
C6—C5—H5119.9C21—C26—C25118.9 (3)
C1—C6—C5118.6 (2)C21—C26—H26120.5
C1—C6—H6120.7C25—C26—H26120.5
C5—C6—H6120.7C41—N1—Cu1165.8 (2)
C11—O2—P1123.49 (15)N1—C41—C42178.2 (4)
C16—C11—C12121.3 (2)C41—C42—H42A109.5
C16—C11—O2121.8 (2)C41—C42—H42B109.5
C12—C11—O2116.8 (2)H42A—C42—H42B109.5
C11—C12—C13118.9 (3)C41—C42—H42C109.5
C11—C12—H12120.6H42A—C42—H42C109.5
C13—C12—H12120.6H42B—C42—H42C109.5
Symmetry code: (i) x, y, z+1.
 

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