Di-μ-iodo-bis­[(aceto­nitrile-κN)(tri­phenyl­phosphite-κP)copper(I)]

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.

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

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Computing details

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)]

Crystal data

[Cu2I2(C2H3N)2(C18H15O3P)2]	F(000) = 1064
Mr = 1083.53	Dx = 1.697 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.0239 (6) Å	Cell parameters from 8000 reflections
b = 30.1204 (16) Å	θ = 14–23°
c = 8.4220 (5) Å	µ = 2.58 mm^−1
β = 112.139 (7)°	T = 293 K
V = 2120.4 (2) Å^3	Block, colourless
Z = 2	0.1 × 0.1 × 0.1 mm

Data collection

Stoe IPDS diffractometer	4082 independent reflections
Radiation source: fine-focus sealed tube	3559 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
φ scans	θmax = 25.9°, θmin = 2.5°
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1998)	h = −11→11
Tmin = 0.760, Tmax = 0.771	k = −36→37
17645 measured reflections	l = −10→9

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.066	w = 1/[σ^2(Fo^2) + (0.0453P)^2 + 0.0308P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
4082 reflections	Δρmax = 0.65 e Å^−3
246 parameters	Δρmin = −0.66 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0043 (3)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.11001 (3)	0.040175 (10)	0.60058 (4)	0.02639 (10)
I1	−0.00005 (2)	0.025384 (6)	0.26613 (2)	0.03119 (8)
P1	0.04610 (7)	0.10669 (2)	0.66251 (8)	0.02220 (15)
O1	−0.0147 (2)	0.14483 (6)	0.5173 (2)	0.0284 (4)
C1	0.0873 (3)	0.17001 (8)	0.4615 (3)	0.0235 (5)
C2	0.0743 (3)	0.21552 (9)	0.4677 (4)	0.0329 (6)
H2	0.0057	0.2283	0.5139	0.039*
C3	0.1652 (4)	0.24196 (9)	0.4038 (4)	0.0395 (7)
H3	0.1562	0.2727	0.4053	0.047*
C4	0.2684 (4)	0.22281 (10)	0.3383 (4)	0.0383 (7)
H4	0.3294	0.2407	0.2963	0.046*
C5	0.2818 (3)	0.17702 (9)	0.3345 (4)	0.0332 (6)
H5	0.3518	0.1643	0.2901	0.040*
C6	0.1909 (3)	0.15012 (8)	0.3970 (3)	0.0274 (5)
H6	0.1996	0.1194	0.3955	0.033*
O2	0.1801 (2)	0.13650 (6)	0.8069 (2)	0.0256 (4)
C11	0.3018 (3)	0.11841 (8)	0.9511 (3)	0.0223 (5)
C12	0.4532 (3)	0.13632 (10)	0.9948 (4)	0.0328 (6)
H12	0.4724	0.1584	0.9279	0.039*
C13	0.5761 (3)	0.12070 (11)	1.1404 (4)	0.0415 (7)
H13	0.6784	0.1324	1.1706	0.050*
C14	0.5485 (3)	0.08803 (10)	1.2407 (4)	0.0384 (7)
H14	0.6317	0.0776	1.3373	0.046*
C15	0.3958 (3)	0.07098 (9)	1.1963 (4)	0.0323 (6)
H15	0.3763	0.0493	1.2648	0.039*
C16	0.2709 (3)	0.08585 (8)	1.0500 (3)	0.0253 (5)
H16	0.1686	0.0741	1.0195	0.030*
O3	−0.1047 (2)	0.10662 (6)	0.7197 (2)	0.0272 (4)
C21	−0.1642 (3)	0.14504 (8)	0.7717 (3)	0.0241 (5)
C22	−0.1033 (3)	0.15657 (9)	0.9433 (3)	0.0280 (5)
H22	−0.0206	0.1403	1.0219	0.034*
C23	−0.1673 (3)	0.19273 (9)	0.9963 (4)	0.0320 (6)
H23	−0.1271	0.2009	1.1112	0.038*
C24	−0.2907 (3)	0.21681 (9)	0.8794 (4)	0.0324 (6)
H24	−0.3323	0.2413	0.9156	0.039*
C25	−0.3525 (3)	0.20444 (10)	0.7081 (4)	0.0370 (6)
H25	−0.4368	0.2204	0.6299	0.044*
C26	−0.2887 (3)	0.16832 (10)	0.6532 (4)	0.0331 (6)
H26	−0.3292	0.1600	0.5385	0.040*
N1	0.3502 (3)	0.03450 (8)	0.6860 (4)	0.0369 (6)
C41	0.4840 (3)	0.03922 (10)	0.7510 (4)	0.0330 (6)
C42	0.6553 (4)	0.04523 (12)	0.8394 (6)	0.0614 (11)
H42A	0.6779	0.0760	0.8687	0.092*
H42B	0.7092	0.0361	0.7659	0.092*
H42C	0.6922	0.0276	0.9420	0.092*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.02212 (16)	0.02615 (17)	0.02937 (19)	0.00179 (12)	0.00796 (13)	−0.00245 (12)
I1	0.04037 (12)	0.03117 (12)	0.02448 (12)	−0.00781 (7)	0.01501 (8)	−0.00324 (6)
P1	0.0227 (3)	0.0229 (3)	0.0206 (3)	0.0011 (2)	0.0077 (2)	−0.0008 (2)
O1	0.0265 (9)	0.0346 (10)	0.0243 (10)	0.0087 (7)	0.0096 (7)	0.0080 (7)
C1	0.0292 (12)	0.0241 (12)	0.0140 (12)	0.0040 (10)	0.0044 (9)	0.0025 (9)
C2	0.0431 (16)	0.0260 (13)	0.0250 (14)	0.0098 (11)	0.0076 (11)	−0.0007 (11)
C3	0.0537 (18)	0.0212 (13)	0.0324 (16)	0.0002 (12)	0.0036 (13)	0.0013 (11)
C4	0.0426 (16)	0.0381 (16)	0.0258 (15)	−0.0137 (12)	0.0032 (12)	0.0067 (12)
C5	0.0335 (14)	0.0399 (16)	0.0269 (15)	−0.0027 (11)	0.0124 (11)	−0.0018 (11)
C6	0.0348 (14)	0.0227 (13)	0.0253 (14)	0.0026 (10)	0.0119 (11)	−0.0007 (10)
O2	0.0292 (9)	0.0219 (9)	0.0235 (10)	−0.0015 (7)	0.0075 (7)	0.0034 (7)
C11	0.0231 (12)	0.0218 (12)	0.0222 (13)	0.0003 (9)	0.0088 (9)	−0.0017 (9)
C12	0.0310 (14)	0.0398 (15)	0.0316 (16)	−0.0109 (11)	0.0164 (12)	−0.0011 (11)
C13	0.0242 (14)	0.0590 (19)	0.0405 (18)	−0.0079 (13)	0.0112 (12)	−0.0068 (14)
C14	0.0302 (14)	0.0460 (18)	0.0314 (16)	0.0092 (12)	0.0030 (12)	−0.0007 (12)
C15	0.0385 (15)	0.0248 (13)	0.0322 (15)	0.0032 (11)	0.0118 (12)	0.0043 (11)
C16	0.0253 (12)	0.0228 (12)	0.0293 (14)	−0.0027 (9)	0.0122 (10)	0.0008 (10)
O3	0.0264 (9)	0.0256 (9)	0.0327 (11)	−0.0014 (7)	0.0146 (8)	−0.0045 (7)
C21	0.0229 (12)	0.0260 (12)	0.0253 (14)	−0.0060 (9)	0.0114 (10)	−0.0037 (10)
C22	0.0254 (12)	0.0338 (14)	0.0225 (13)	−0.0017 (10)	0.0065 (10)	0.0002 (10)
C23	0.0329 (14)	0.0387 (16)	0.0240 (14)	−0.0074 (11)	0.0102 (11)	−0.0099 (11)
C24	0.0333 (14)	0.0299 (14)	0.0399 (17)	−0.0030 (11)	0.0205 (12)	−0.0081 (12)
C25	0.0347 (15)	0.0432 (17)	0.0329 (16)	0.0113 (12)	0.0126 (12)	0.0044 (12)
C26	0.0323 (14)	0.0433 (16)	0.0202 (14)	0.0044 (12)	0.0059 (11)	−0.0036 (11)
N1	0.0245 (13)	0.0351 (13)	0.0480 (16)	0.0018 (9)	0.0102 (11)	−0.0031 (11)
C41	0.0259 (15)	0.0272 (13)	0.0481 (18)	0.0007 (10)	0.0163 (13)	−0.0023 (11)
C42	0.0241 (15)	0.049 (2)	0.105 (3)	−0.0066 (14)	0.0175 (18)	−0.019 (2)

Geometric parameters (Å, º)

Cu1—N1	2.018 (2)	C13—C14	1.380 (5)
Cu1—P1	2.2011 (7)	C13—H13	0.9300
Cu1—I1^i	2.6427 (4)	C14—C15	1.383 (4)
Cu1—I1	2.6477 (4)	C14—H14	0.9300
I1—Cu1^i	2.6427 (4)	C15—C16	1.394 (4)
P1—O3	1.6054 (18)	C15—H15	0.9300
P1—O1	1.6159 (18)	C16—H16	0.9300
P1—O2	1.6247 (18)	O3—C21	1.413 (3)
O1—C1	1.403 (3)	C21—C26	1.380 (4)
C1—C2	1.379 (4)	C21—C22	1.383 (4)
C1—C6	1.382 (4)	C22—C23	1.383 (4)
C2—C3	1.389 (4)	C22—H22	0.9300
C2—H2	0.9300	C23—C24	1.382 (4)
C3—C4	1.375 (5)	C23—H23	0.9300
C3—H3	0.9300	C24—C25	1.387 (4)
C4—C5	1.386 (4)	C24—H24	0.9300
C4—H4	0.9300	C25—C26	1.389 (4)
C5—C6	1.390 (4)	C25—H25	0.9300
C5—H5	0.9300	C26—H26	0.9300
C6—H6	0.9300	N1—C41	1.131 (3)
O2—C11	1.404 (3)	C41—C42	1.452 (4)
C11—C16	1.381 (3)	C42—H42A	0.9600
C11—C12	1.384 (3)	C42—H42B	0.9600
C12—C13	1.389 (4)	C42—H42C	0.9600
C12—H12	0.9300
N1—Cu1—P1	109.56 (7)	C14—C13—C12	120.9 (3)
N1—Cu1—I1^i	108.07 (8)	C14—C13—H13	119.5
P1—Cu1—I1^i	113.93 (2)	C12—C13—H13	119.5
N1—Cu1—I1	106.68 (8)	C13—C14—C15	119.4 (3)
P1—Cu1—I1	112.24 (2)	C13—C14—H14	120.3
I1^i—Cu1—I1	106.011 (12)	C15—C14—H14	120.3
Cu1^i—I1—Cu1	73.989 (12)	C14—C15—C16	120.8 (3)
O3—P1—O1	98.26 (9)	C14—C15—H15	119.6
O3—P1—O2	104.62 (10)	C16—C15—H15	119.6
O1—P1—O2	96.80 (10)	C11—C16—C15	118.8 (2)
O3—P1—Cu1	113.40 (7)	C11—C16—H16	120.6
O1—P1—Cu1	120.81 (7)	C15—C16—H16	120.6
O2—P1—Cu1	119.52 (7)	C21—O3—P1	123.79 (15)
C1—O1—P1	124.00 (15)	C26—C21—C22	121.5 (2)
C2—C1—C6	121.7 (2)	C26—C21—O3	119.5 (2)
C2—C1—O1	116.7 (2)	C22—C21—O3	118.8 (2)
C6—C1—O1	121.6 (2)	C23—C22—C21	119.0 (2)
C1—C2—C3	119.0 (3)	C23—C22—H22	120.5
C1—C2—H2	120.5	C21—C22—H22	120.5
C3—C2—H2	120.5	C24—C23—C22	120.4 (3)
C4—C3—C2	120.2 (3)	C24—C23—H23	119.8
C4—C3—H3	119.9	C22—C23—H23	119.8
C2—C3—H3	119.9	C23—C24—C25	120.0 (3)
C3—C4—C5	120.3 (3)	C23—C24—H24	120.0
C3—C4—H4	119.8	C25—C24—H24	120.0
C5—C4—H4	119.8	C24—C25—C26	120.1 (3)
C4—C5—C6	120.1 (3)	C24—C25—H25	119.9
C4—C5—H5	119.9	C26—C25—H25	119.9
C6—C5—H5	119.9	C21—C26—C25	118.9 (3)
C1—C6—C5	118.6 (2)	C21—C26—H26	120.5
C1—C6—H6	120.7	C25—C26—H26	120.5
C5—C6—H6	120.7	C41—N1—Cu1	165.8 (2)
C11—O2—P1	123.49 (15)	N1—C41—C42	178.2 (4)
C16—C11—C12	121.3 (2)	C41—C42—H42A	109.5
C16—C11—O2	121.8 (2)	C41—C42—H42B	109.5
C12—C11—O2	116.8 (2)	H42A—C42—H42B	109.5
C11—C12—C13	118.9 (3)	C41—C42—H42C	109.5
C11—C12—H12	120.6	H42A—C42—H42C	109.5
C13—C12—H12	120.6	H42B—C42—H42C	109.5

Symmetry code: (i) −x, −y, −z+1.