Diiodidobis(triphenyl­phosphine oxide)cadmium

Shanthakumari, R.; Hema, R.; Ramamurthy, K.; Stoeckli-Evans, H.

doi:10.1107/S160053681005302X

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 1| January 2011| Page m114

https://doi.org/10.1107/S160053681005302X

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Diiodidobis(triphenylphosphine oxide)cadmium

R. Shanthakumari,^a ^* R. Hema,^b K. Ramamurthy ^c and Helen Stoeckli-Evans ^d ^*

^aDepartment of Physics, Government Arts College for Women, Pudukottai 622 001, Tamil Nadu, India, ^bDepartment of Physics, Seethalakshmi Ramaswami College (Autonomous), Tiruchirappalli 620 002, Tamil Nadu, India, ^cCrystal Growth and Thin Film Laboratory, School of Physics,, Bharathidasan University, Tiruchirapalli 620 024, India, and ^dInstitute of Physics, University of Neuchâtel, Rue Emile-Argand 11, CH-2009 Neuchâtel, Switzerland
^*Correspondence e-mail: santhasrinithi@yahoo.co.in, helen.stoeckli-evans@unine.ch

(Received 16 December 2010; accepted 17 December 2010; online 24 December 2010)

In the title compound, [CdI₂{(C₆H₅)₃PO}₂], the Cd^II atom is ligated by two I atoms and two O atoms from two triphenylphosphine oxide ligands in a disorted tetrahedral arrangement. While the O—Cd—I angles vary from 106.67 (7) to 111.23 (7)°, the O—Cd—O angle is 88.60 (10)° and the I—Cd—I angle angle is 125.47 (2)°. The crystal structure is stabilized by van der Waals forces only.

Related literature

For the structures of similar diiodo-bis(triphenylphosphine oxide)–metal complexes, see: Beagley et al. (1988 ); Aviles et al. (1990 ); Cotton et al. (2002 ); Nie et al. (2005 ). For details of the Cambridge Structural Database, see: Allen (2002 ).

Experimental

Crystal data

[CdI₂(C₁₈H₁₅OP)₂]
M_r = 922.74
Orthorhombic, P 2₁ 2₁ 2₁
a = 10.5492 (5) Å
b = 17.7053 (7) Å
c = 19.1985 (9) Å
V = 3585.8 (3) Å³
Z = 4
Mo Kα radiation
μ = 2.45 mm⁻¹
T = 293 K
0.34 × 0.33 × 0.23 mm

Data collection

Stoe IPDS 2 diffractometer
Absorption correction: multi-scan (MULscanABS in PLATON; Spek, 2009 ) T_min = 0.786, T_max = 1.000
33377 measured reflections
6767 independent reflections
5935 reflections with I > 2σ(I)
R_int = 0.052

Refinement

R[F² > 2σ(F²)] = 0.031
wR(F²) = 0.050
S = 1.01
6767 reflections
389 parameters
H-atom parameters constrained
Δρ_max = 0.39 e Å⁻³
Δρ_min = −0.42 e Å⁻³
Absolute structure: Flack (1983 ), 2970 Friedel pairs
Flack parameter: −0.020 (16)

Data collection: X-AREA (Stoe & Cie, 2009 ); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2009).

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S160053681005302X/hg2772sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S160053681005302X/hg2772Isup2.hkl

checkCIF report

Comment top

The title compound consists of discrete {Cd[(C₆H₅)₃PO]₂I₂] molecules (Fig. 1). It crystallized in the chiral orthorhombic space group P2₁2₁2₁. Each cadmium atom is ligated by two iodine atoms and two oxygen atoms, of the triphenylphosphine oxide ligands, which yield an approximate tetrahedral coordination geometry.

A search of the Cambridge Structural Database (CSD, version 5.31, last update Aug. 2010; Allen, 2002) gave 13 hits for non-solvated M[(Ph)₃PO]₂X₂ complexes (where M = Mn, Co, Ni, Cu, Zn, Hg; and X = Cl, Br, I), all of which crystallized in non-centrosymmetric space groups; Fdd2 (5×), P1(5×), Cc(1×), Pca21(1×) and Pna21(1×). The iodide complexes, which include M = Mn (Beagley et al., 1988; Aviles et al., 1990), M = Co (Cotton et al., 2002) and M = Zn (Nie et al., 2005), all crystallized in the noncentrosymmetric triclinic space group P1. The title compound is the first cadmium halide complex to be obtained and the first that crystallizes in space group P2₁2₁2₁.

The coordination polyhedron of the title compound is considerabley distorted. While the I—Cd—O angles vary from 106.67 (7) to 111.23 (7) °, angle O1—Cd1—O2 is 88.6 (1) ° and angle I1—Cd1—I2 angle is 125.47 (2) °. This differs significantly from the situation in the three iodide complexes mentioned above. There the O···M···O angles vary from 101.0 - 105.2 ° and the I—M—I angles from 112.5 - 116.3 °.

In the crystal there are no π···π stacking interactions, the molecules are simply stabilized by Van der Waals forces (Fig. 2).

Related literature top

For the structures of similar diiodo-bis(triphenylphosphine oxide)–metal complexes, see: Beagley et al. (1988); Aviles et al. (1990); Cotton et al. (2002); Nie et al. (2005). For details of the Cambridge Structural database, see: Allen (2002).

Experimental top

The title compound was synthesized by reacting triphenylphosphine oxide and cadmium iodide in a 1:1 (1.8 g:2.5 g) molar ratio. The calculated amount of triphenylphosphine oxide was dissolved in ethanol and the cadmium iodide was slowly added to the solution with stirring. Within a few minutes the solution became turbid. The reaction was ensured with continuous strirring. After an hour the product, a white salt, deposited at the bottom of the beaker and was then filtered and dried. This compound was recrystallized from DMSO to give colourless block-like crystals of title compound.

Structure description top

In the crystal there are no π···π stacking interactions, the molecules are simply stabilized by Van der Waals forces (Fig. 2).

For the structures of similar diiodo-bis(triphenylphosphine oxide)–metal complexes, see: Beagley et al. (1988); Aviles et al. (1990); Cotton et al. (2002); Nie et al. (2005). For details of the Cambridge Structural database, see: Allen (2002).

Computing details top

Data collection: X-AREA (Stoe & Cie, 2009); cell refinement: X-AREA (Stoe & Cie, 2009); data reduction: X-RED32 (Stoe & Cie, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009).

Figures top

	Fig. 1. View of the molecular structure of the title compound, showing the atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level.
	Fig. 2. Crystal packing, viewed down a axis, of the title compound.

Diiodidobis(triphenylphosphine oxide)cadmium top

Crystal data top

[CdI₂(C₁₈H₁₅OP)₂]	F(000) = 1784
M_r = 922.74	D_x = 1.709 Mg m⁻³
Orthorhombic, P2₁2₁2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 24384 reflections
a = 10.5492 (5) Å	θ = 1.6–26.1°
b = 17.7053 (7) Å	µ = 2.45 mm⁻¹
c = 19.1985 (9) Å	T = 293 K
V = 3585.8 (3) Å³	Block, colourless
Z = 4	0.34 × 0.33 × 0.23 mm

Data collection top

Stoe IPDS 2 diffractometer	6767 independent reflections
Radiation source: fine-focus sealed tube	5935 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.052
φ and ω scans	θ_max = 25.7°, θ_min = 1.6°
Absorption correction: multi-scan (MULscanABS on PLATON; Spek, 2009)	h = −12→12
T_min = 0.786, T_max = 1.000	k = −21→21
33377 measured reflections	l = −23→22

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.031	w = 1/[σ²(F_o²) + (0.0223P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.050	(Δ/σ)_max = 0.001
S = 1.01	Δρ_max = 0.39 e Å⁻³
6767 reflections	Δρ_min = −0.42 e Å⁻³
389 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00162 (7)
Primary atom site location: structure-invariant direct methods	Absolute structure: Flack (1983), 2950 Friedel pairs
Secondary atom site location: difference Fourier map	Absolute structure parameter: −0.020 (16)

Crystal data top

[CdI₂(C₁₈H₁₅OP)₂]	V = 3585.8 (3) Å³
M_r = 922.74	Z = 4
Orthorhombic, P2₁2₁2₁	Mo Kα radiation
a = 10.5492 (5) Å	µ = 2.45 mm⁻¹
b = 17.7053 (7) Å	T = 293 K
c = 19.1985 (9) Å	0.34 × 0.33 × 0.23 mm

Data collection top

Stoe IPDS 2 diffractometer	6767 independent reflections
Absorption correction: multi-scan (MULscanABS on PLATON; Spek, 2009)	5935 reflections with I > 2σ(I)
T_min = 0.786, T_max = 1.000	R_int = 0.052
33377 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	H-atom parameters constrained
wR(F²) = 0.050	Δρ_max = 0.39 e Å⁻³
S = 1.01	Δρ_min = −0.42 e Å⁻³
6767 reflections	Absolute structure: Flack (1983), 2950 Friedel pairs
389 parameters	Absolute structure parameter: −0.020 (16)
0 restraints

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

	x	y	z	U_iso*/U_eq
I1	1.18644 (3)	−0.082133 (18)	0.23181 (2)	0.07658 (11)
I2	0.74406 (3)	−0.126641 (17)	0.270473 (19)	0.06842 (10)
Cd1	0.93992 (3)	−0.072930 (15)	0.195467 (15)	0.04256 (8)
P1	0.86596 (10)	0.12527 (5)	0.18071 (5)	0.0410 (2)
P2	0.90645 (9)	−0.08668 (5)	0.01070 (5)	0.0403 (2)
O1	0.8885 (3)	0.04392 (13)	0.16396 (15)	0.0484 (7)
O2	0.9237 (3)	−0.10704 (13)	0.08553 (14)	0.0487 (7)
C1	0.9126 (4)	0.1857 (2)	0.1099 (2)	0.0453 (10)
C2	0.9962 (5)	0.2454 (2)	0.1185 (3)	0.0598 (12)
H2	1.0317	0.2553	0.1619	0.072*
C3	1.0259 (5)	0.2898 (3)	0.0619 (3)	0.0737 (15)
H3	1.0807	0.3305	0.0680	0.088*
C4	0.9779 (6)	0.2762 (3)	−0.0025 (3)	0.0769 (16)
H4	0.9999	0.3069	−0.0398	0.092*
C5	0.8971 (5)	0.2169 (3)	−0.0117 (3)	0.0747 (15)
H5	0.8638	0.2070	−0.0557	0.090*
C6	0.8643 (5)	0.1713 (3)	0.0443 (3)	0.0627 (12)
H6	0.8095	0.1308	0.0377	0.075*
C7	0.9530 (4)	0.15302 (18)	0.2570 (2)	0.0438 (10)
C8	1.0737 (4)	0.1233 (2)	0.2657 (3)	0.0610 (11)
H8	1.1075	0.0917	0.2318	0.073*
C9	1.1433 (5)	0.1401 (3)	0.3236 (3)	0.0762 (15)
H9	1.2230	0.1185	0.3296	0.091*
C10	1.0953 (5)	0.1895 (3)	0.3737 (3)	0.0755 (15)
H10	1.1425	0.2008	0.4132	0.091*
C11	0.9782 (5)	0.2212 (3)	0.3643 (3)	0.0692 (15)
H11	0.9465	0.2551	0.3969	0.083*
C12	0.9073 (4)	0.2027 (2)	0.3063 (3)	0.0555 (11)
H12	0.8276	0.2242	0.3004	0.067*
C13	0.7004 (4)	0.1429 (2)	0.1953 (2)	0.0455 (10)
C14	0.6512 (4)	0.2156 (3)	0.1886 (3)	0.0641 (13)
H14	0.7052	0.2555	0.1779	0.077*
C15	0.5250 (5)	0.2291 (3)	0.1974 (3)	0.0776 (15)
H15	0.4934	0.2778	0.1926	0.093*
C16	0.4463 (5)	0.1718 (3)	0.2132 (3)	0.0846 (18)
H16	0.3600	0.1811	0.2180	0.101*
C17	0.4920 (5)	0.0997 (3)	0.2223 (3)	0.0905 (18)
H17	0.4374	0.0607	0.2347	0.109*
C18	0.6202 (4)	0.0855 (3)	0.2127 (3)	0.0662 (13)
H18	0.6515	0.0367	0.2181	0.079*
C19	1.0159 (4)	−0.0149 (2)	−0.0169 (2)	0.0471 (10)
C20	1.0988 (4)	0.0163 (3)	0.0302 (3)	0.0639 (13)
H20	1.1012	−0.0021	0.0756	0.077*
C21	1.1794 (5)	0.0753 (3)	0.0112 (3)	0.0829 (16)
H21	1.2331	0.0968	0.0441	0.099*
C22	1.1795 (5)	0.1011 (3)	−0.0550 (4)	0.0827 (17)
H22	1.2346	0.1396	−0.0680	0.099*
C23	1.0993 (6)	0.0709 (3)	−0.1023 (4)	0.0899 (18)
H23	1.0994	0.0892	−0.1477	0.108*
C24	1.0169 (6)	0.0132 (3)	−0.0843 (3)	0.0771 (16)
H24	0.9622	−0.0068	−0.1175	0.093*
C25	0.7489 (4)	−0.0529 (2)	−0.0065 (2)	0.0454 (9)
C26	0.6703 (5)	−0.0353 (3)	0.0477 (3)	0.0666 (13)
H26	0.6986	−0.0412	0.0933	0.080*
C27	0.5483 (5)	−0.0085 (3)	0.0355 (4)	0.0921 (19)
H27	0.4955	0.0032	0.0728	0.111*
C28	0.5063 (6)	0.0007 (3)	−0.0305 (4)	0.0869 (19)
H28	0.4249	0.0189	−0.0385	0.104*
C29	0.5831 (6)	−0.0168 (3)	−0.0857 (4)	0.0833 (17)
H29	0.5536	−0.0107	−0.1310	0.100*
C30	0.7039 (5)	−0.0433 (3)	−0.0743 (3)	0.0694 (14)
H30	0.7559	−0.0549	−0.1119	0.083*
C31	0.9299 (4)	−0.1687 (2)	−0.0436 (2)	0.0450 (9)
C32	0.8330 (5)	−0.2208 (2)	−0.0492 (3)	0.0586 (12)
H32	0.7548	−0.2109	−0.0288	0.070*
C33	0.8515 (5)	−0.2872 (3)	−0.0847 (3)	0.0704 (15)
H33	0.7859	−0.3220	−0.0885	0.085*
C34	0.9669 (5)	−0.3021 (3)	−0.1145 (3)	0.0752 (16)
H34	0.9792	−0.3470	−0.1386	0.090*
C35	1.0644 (7)	−0.2510 (3)	−0.1091 (3)	0.0888 (18)
H35	1.1423	−0.2608	−0.1299	0.107*
C36	1.0455 (5)	−0.1847 (3)	−0.0721 (3)	0.0694 (14)
H36	1.1121	−0.1508	−0.0666	0.083*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
I1	0.06132 (19)	0.06743 (18)	0.1010 (3)	0.01232 (16)	−0.03074 (19)	−0.0126 (2)
I2	0.0711 (2)	0.06905 (19)	0.0651 (2)	−0.01968 (16)	0.01331 (18)	0.00869 (16)
Cd1	0.04879 (16)	0.04223 (14)	0.03666 (15)	−0.00255 (14)	−0.00130 (13)	−0.00194 (13)
P1	0.0430 (6)	0.0347 (5)	0.0454 (7)	0.0008 (4)	0.0039 (5)	−0.0052 (4)
P2	0.0476 (6)	0.0388 (5)	0.0345 (5)	0.0016 (4)	0.0015 (4)	−0.0018 (4)
O1	0.0506 (17)	0.0352 (13)	0.0595 (18)	0.0008 (11)	0.0012 (15)	−0.0045 (12)
O2	0.0673 (18)	0.0434 (13)	0.0355 (16)	0.0021 (14)	−0.0002 (14)	−0.0049 (11)
C1	0.046 (3)	0.044 (2)	0.046 (3)	0.0039 (19)	0.008 (2)	−0.0018 (19)
C2	0.068 (3)	0.053 (3)	0.058 (3)	−0.008 (2)	0.003 (3)	−0.003 (2)
C3	0.078 (4)	0.060 (3)	0.084 (4)	−0.016 (2)	0.017 (3)	0.013 (3)
C4	0.092 (4)	0.080 (3)	0.059 (4)	0.001 (3)	0.018 (3)	0.018 (3)
C5	0.085 (4)	0.086 (4)	0.052 (3)	0.008 (3)	0.001 (3)	0.000 (3)
C6	0.070 (3)	0.057 (3)	0.062 (3)	−0.002 (2)	0.006 (3)	0.001 (2)
C7	0.050 (2)	0.0379 (18)	0.043 (3)	−0.0009 (17)	0.005 (2)	−0.0016 (17)
C8	0.054 (3)	0.062 (2)	0.067 (3)	0.002 (2)	0.002 (3)	−0.015 (3)
C9	0.054 (3)	0.098 (4)	0.076 (4)	−0.002 (3)	−0.014 (3)	−0.012 (3)
C10	0.070 (4)	0.091 (4)	0.065 (4)	−0.019 (3)	−0.002 (3)	−0.015 (3)
C11	0.078 (4)	0.074 (3)	0.056 (3)	−0.012 (3)	0.004 (3)	−0.022 (3)
C12	0.058 (3)	0.051 (2)	0.057 (3)	0.000 (2)	0.004 (2)	−0.011 (2)
C13	0.046 (2)	0.046 (2)	0.044 (2)	0.0018 (17)	0.005 (2)	−0.0054 (19)
C14	0.057 (3)	0.057 (3)	0.079 (4)	0.007 (2)	0.009 (3)	−0.001 (3)
C15	0.065 (4)	0.076 (3)	0.092 (4)	0.020 (3)	0.021 (3)	0.007 (3)
C16	0.053 (3)	0.109 (4)	0.092 (5)	0.028 (3)	0.019 (3)	0.002 (3)
C17	0.059 (3)	0.097 (4)	0.116 (5)	−0.019 (3)	0.037 (3)	0.004 (3)
C18	0.059 (3)	0.058 (2)	0.082 (4)	−0.004 (2)	0.019 (2)	0.001 (2)
C19	0.049 (3)	0.047 (2)	0.045 (3)	0.0030 (19)	0.007 (2)	−0.0001 (19)
C20	0.047 (3)	0.074 (3)	0.070 (4)	−0.011 (2)	0.007 (3)	0.006 (3)
C21	0.056 (3)	0.086 (4)	0.107 (5)	−0.024 (3)	0.013 (3)	−0.010 (4)
C22	0.058 (3)	0.069 (3)	0.120 (6)	−0.009 (3)	0.017 (4)	0.019 (3)
C23	0.087 (4)	0.088 (4)	0.094 (4)	−0.001 (4)	0.022 (4)	0.039 (4)
C24	0.082 (4)	0.085 (4)	0.065 (4)	−0.022 (3)	0.004 (3)	0.013 (3)
C25	0.047 (2)	0.040 (2)	0.049 (3)	0.0003 (18)	0.006 (2)	0.0006 (17)
C26	0.056 (3)	0.090 (3)	0.054 (3)	0.005 (3)	0.001 (3)	−0.010 (3)
C27	0.046 (3)	0.121 (5)	0.110 (6)	0.019 (3)	0.005 (3)	−0.019 (4)
C28	0.056 (4)	0.077 (4)	0.127 (6)	0.021 (3)	−0.021 (4)	−0.007 (4)
C29	0.070 (4)	0.084 (4)	0.096 (5)	0.014 (3)	−0.023 (4)	0.023 (3)
C30	0.061 (3)	0.085 (3)	0.062 (3)	0.011 (3)	−0.003 (3)	0.010 (3)
C31	0.048 (2)	0.051 (2)	0.036 (2)	0.008 (2)	0.001 (2)	−0.0058 (18)
C32	0.057 (3)	0.056 (3)	0.063 (3)	0.002 (2)	0.000 (2)	−0.012 (2)
C33	0.075 (4)	0.054 (3)	0.083 (4)	0.002 (3)	−0.016 (3)	−0.019 (3)
C34	0.092 (5)	0.057 (3)	0.078 (4)	0.017 (3)	−0.011 (3)	−0.022 (3)
C35	0.074 (4)	0.086 (4)	0.107 (5)	0.014 (4)	0.020 (4)	−0.040 (3)
C36	0.066 (3)	0.063 (3)	0.079 (4)	−0.002 (3)	0.009 (3)	−0.023 (3)

Geometric parameters (Å, º) top

I1—Cd1	2.6975 (4)	C15—H15	0.9300
I2—Cd1	2.6920 (4)	C16—C17	1.376 (7)
Cd1—O2	2.202 (3)	C16—H16	0.9300
Cd1—O1	2.223 (2)	C17—C18	1.388 (7)
P1—O1	1.495 (3)	C17—H17	0.9300
P1—C13	1.796 (4)	C18—H18	0.9300
P1—C7	1.797 (4)	C19—C20	1.375 (6)
P1—C1	1.799 (4)	C19—C24	1.386 (6)
P2—O2	1.492 (3)	C20—C21	1.395 (7)
P2—C25	1.796 (5)	C20—H20	0.9300
P2—C19	1.797 (4)	C21—C22	1.350 (8)
P2—C31	1.805 (4)	C21—H21	0.9300
C1—C6	1.381 (6)	C22—C23	1.352 (8)
C1—C2	1.385 (6)	C22—H22	0.9300
C2—C3	1.379 (7)	C23—C24	1.385 (7)
C2—H2	0.9300	C23—H23	0.9300
C3—C4	1.357 (8)	C24—H24	0.9300
C3—H3	0.9300	C25—C26	1.367 (6)
C4—C5	1.364 (7)	C25—C30	1.397 (6)
C4—H4	0.9300	C26—C27	1.391 (7)
C5—C6	1.389 (7)	C26—H26	0.9300
C5—H5	0.9300	C27—C28	1.352 (8)
C6—H6	0.9300	C27—H27	0.9300
C7—C12	1.379 (5)	C28—C29	1.369 (8)
C7—C8	1.389 (6)	C28—H28	0.9300
C8—C9	1.364 (7)	C29—C30	1.375 (7)
C8—H8	0.9300	C29—H29	0.9300
C9—C10	1.396 (7)	C30—H30	0.9300
C9—H9	0.9300	C31—C36	1.366 (6)
C10—C11	1.368 (8)	C31—C32	1.382 (6)
C10—H10	0.9300	C32—C33	1.372 (6)
C11—C12	1.380 (7)	C32—H32	0.9300
C11—H11	0.9300	C33—C34	1.370 (7)
C12—H12	0.9300	C33—H33	0.9300
C13—C18	1.364 (6)	C34—C35	1.374 (7)
C13—C14	1.393 (6)	C34—H34	0.9300
C14—C15	1.363 (7)	C35—C36	1.387 (6)
C14—H14	0.9300	C35—H35	0.9300
C15—C16	1.345 (7)	C36—H36	0.9300

O2—Cd1—O1	88.60 (10)	C14—C15—H15	120.0
O2—Cd1—I2	110.88 (8)	C15—C16—C17	120.7 (5)
O1—Cd1—I2	106.67 (7)	C15—C16—H16	119.6
O2—Cd1—I1	107.82 (8)	C17—C16—H16	119.6
O1—Cd1—I1	111.23 (7)	C16—C17—C18	119.5 (5)
I2—Cd1—I1	125.469 (16)	C16—C17—H17	120.2
O1—P1—C13	110.84 (17)	C18—C17—H17	120.2
O1—P1—C7	110.96 (17)	C13—C18—C17	120.1 (5)
C13—P1—C7	108.8 (2)	C13—C18—H18	120.0
O1—P1—C1	111.55 (17)	C17—C18—H18	120.0
C13—P1—C1	106.26 (19)	C20—C19—C24	117.7 (4)
C7—P1—C1	108.28 (19)	C20—C19—P2	119.9 (3)
O2—P2—C25	111.72 (19)	C24—C19—P2	122.3 (4)
O2—P2—C19	112.11 (19)	C19—C20—C21	121.1 (5)
C25—P2—C19	107.76 (19)	C19—C20—H20	119.5
O2—P2—C31	110.16 (16)	C21—C20—H20	119.5
C25—P2—C31	106.78 (19)	C22—C21—C20	120.0 (5)
C19—P2—C31	108.1 (2)	C22—C21—H21	120.0
P1—O1—Cd1	151.30 (18)	C20—C21—H21	120.0
P2—O2—Cd1	149.99 (15)	C21—C22—C23	119.8 (5)
C6—C1—C2	119.0 (4)	C21—C22—H22	120.1
C6—C1—P1	118.5 (3)	C23—C22—H22	120.1
C2—C1—P1	122.5 (4)	C22—C23—C24	121.2 (6)
C3—C2—C1	119.1 (5)	C22—C23—H23	119.4
C3—C2—H2	120.5	C24—C23—H23	119.4
C1—C2—H2	120.5	C23—C24—C19	120.1 (5)
C4—C3—C2	122.1 (5)	C23—C24—H24	119.9
C4—C3—H3	119.0	C19—C24—H24	119.9
C2—C3—H3	119.0	C26—C25—C30	118.4 (4)
C3—C4—C5	119.3 (5)	C26—C25—P2	119.9 (4)
C3—C4—H4	120.4	C30—C25—P2	121.7 (3)
C5—C4—H4	120.4	C25—C26—C27	120.7 (5)
C4—C5—C6	120.1 (5)	C25—C26—H26	119.7
C4—C5—H5	120.0	C27—C26—H26	119.7
C6—C5—H5	120.0	C28—C27—C26	120.2 (6)
C1—C6—C5	120.5 (5)	C28—C27—H27	119.9
C1—C6—H6	119.8	C26—C27—H27	119.9
C5—C6—H6	119.8	C27—C28—C29	120.3 (5)
C12—C7—C8	118.7 (4)	C27—C28—H28	119.9
C12—C7—P1	123.8 (3)	C29—C28—H28	119.9
C8—C7—P1	117.6 (3)	C28—C29—C30	120.2 (6)
C9—C8—C7	120.6 (5)	C28—C29—H29	119.9
C9—C8—H8	119.7	C30—C29—H29	119.9
C7—C8—H8	119.7	C29—C30—C25	120.3 (5)
C8—C9—C10	120.1 (5)	C29—C30—H30	119.8
C8—C9—H9	119.9	C25—C30—H30	119.8
C10—C9—H9	119.9	C36—C31—C32	119.4 (4)
C11—C10—C9	119.6 (5)	C36—C31—P2	121.4 (3)
C11—C10—H10	120.2	C32—C31—P2	118.8 (3)
C9—C10—H10	120.2	C33—C32—C31	120.3 (5)
C10—C11—C12	119.9 (5)	C33—C32—H32	119.8
C10—C11—H11	120.1	C31—C32—H32	119.8
C12—C11—H11	120.1	C34—C33—C32	119.9 (5)
C11—C12—C7	121.0 (4)	C34—C33—H33	120.0
C11—C12—H12	119.5	C32—C33—H33	120.0
C7—C12—H12	119.5	C33—C34—C35	120.5 (5)
C18—C13—C14	118.7 (4)	C33—C34—H34	119.8
C18—C13—P1	120.7 (3)	C35—C34—H34	119.8
C14—C13—P1	120.6 (3)	C34—C35—C36	119.2 (6)
C15—C14—C13	120.9 (5)	C34—C35—H35	120.4
C15—C14—H14	119.6	C36—C35—H35	120.4
C13—C14—H14	119.6	C31—C36—C35	120.6 (5)
C16—C15—C14	120.0 (5)	C31—C36—H36	119.7
C16—C15—H15	120.0	C35—C36—H36	119.7

C13—P1—O1—Cd1	−95.8 (4)	C13—C14—C15—C16	0.3 (9)
C7—P1—O1—Cd1	25.2 (4)	C14—C15—C16—C17	1.6 (10)
C1—P1—O1—Cd1	146.0 (3)	C15—C16—C17—C18	−2.2 (10)
O2—Cd1—O1—P1	−177.4 (4)	C14—C13—C18—C17	1.0 (7)
I2—Cd1—O1—P1	71.2 (4)	P1—C13—C18—C17	−178.6 (5)
I1—Cd1—O1—P1	−68.8 (4)	C16—C17—C18—C13	0.9 (9)
C25—P2—O2—Cd1	−69.3 (4)	O2—P2—C19—C20	−2.5 (4)
C19—P2—O2—Cd1	51.8 (4)	C25—P2—C19—C20	120.8 (4)
C31—P2—O2—Cd1	172.2 (3)	C31—P2—C19—C20	−124.1 (4)
O1—Cd1—O2—P2	7.7 (4)	O2—P2—C19—C24	−179.7 (4)
I2—Cd1—O2—P2	115.0 (4)	C25—P2—C19—C24	−56.3 (5)
I1—Cd1—O2—P2	−104.2 (4)	C31—P2—C19—C24	58.7 (5)
O1—P1—C1—C6	53.1 (4)	C24—C19—C20—C21	1.2 (7)
C13—P1—C1—C6	−67.8 (4)	P2—C19—C20—C21	−176.1 (4)
C7—P1—C1—C6	175.4 (3)	C19—C20—C21—C22	−1.9 (8)
O1—P1—C1—C2	−126.1 (4)	C20—C21—C22—C23	1.5 (9)
C13—P1—C1—C2	113.0 (4)	C21—C22—C23—C24	−0.4 (9)
C7—P1—C1—C2	−3.7 (4)	C22—C23—C24—C19	−0.3 (9)
C6—C1—C2—C3	1.8 (7)	C20—C19—C24—C23	−0.1 (8)
P1—C1—C2—C3	−179.1 (4)	P2—C19—C24—C23	177.1 (4)
C1—C2—C3—C4	−1.3 (8)	O2—P2—C25—C26	12.2 (4)
C2—C3—C4—C5	0.3 (8)	C19—P2—C25—C26	−111.4 (4)
C3—C4—C5—C6	0.2 (8)	C31—P2—C25—C26	132.7 (4)
C2—C1—C6—C5	−1.3 (7)	O2—P2—C25—C30	−168.4 (4)
P1—C1—C6—C5	179.5 (4)	C19—P2—C25—C30	68.0 (4)
C4—C5—C6—C1	0.3 (7)	C31—P2—C25—C30	−47.9 (4)
O1—P1—C7—C12	−142.9 (3)	C30—C25—C26—C27	0.1 (7)
C13—P1—C7—C12	−20.7 (4)	P2—C25—C26—C27	179.5 (4)
C1—P1—C7—C12	94.4 (4)	C25—C26—C27—C28	−0.2 (9)
O1—P1—C7—C8	38.2 (4)	C26—C27—C28—C29	0.4 (10)
C13—P1—C7—C8	160.4 (3)	C27—C28—C29—C30	−0.4 (9)
C1—P1—C7—C8	−84.6 (3)	C28—C29—C30—C25	0.2 (8)
C12—C7—C8—C9	3.2 (7)	C26—C25—C30—C29	−0.1 (7)
P1—C7—C8—C9	−177.9 (4)	P2—C25—C30—C29	−179.5 (4)
C7—C8—C9—C10	−2.1 (8)	O2—P2—C31—C36	−93.3 (4)
C8—C9—C10—C11	−0.2 (8)	C25—P2—C31—C36	145.2 (4)
C9—C10—C11—C12	1.5 (8)	C19—P2—C31—C36	29.5 (4)
C10—C11—C12—C7	−0.5 (7)	O2—P2—C31—C32	78.7 (4)
C8—C7—C12—C11	−1.9 (6)	C25—P2—C31—C32	−42.8 (4)
P1—C7—C12—C11	179.2 (4)	C19—P2—C31—C32	−158.5 (3)
O1—P1—C13—C18	21.2 (4)	C36—C31—C32—C33	−1.8 (7)
C7—P1—C13—C18	−101.1 (4)	P2—C31—C32—C33	−174.0 (4)
C1—P1—C13—C18	142.5 (4)	C31—C32—C33—C34	0.3 (8)
O1—P1—C13—C14	−158.4 (4)	C32—C33—C34—C35	0.1 (9)
C7—P1—C13—C14	79.3 (4)	C33—C34—C35—C36	1.0 (10)
C1—P1—C13—C14	−37.0 (4)	C32—C31—C36—C35	2.9 (8)
C18—C13—C14—C15	−1.6 (8)	P2—C31—C36—C35	174.9 (5)
P1—C13—C14—C15	178.0 (5)	C34—C35—C36—C31	−2.5 (10)

Experimental details

Crystal data
Chemical formula	[CdI₂(C₁₈H₁₅OP)₂]
M_r	922.74
Crystal system, space group	Orthorhombic, P2₁2₁2₁
Temperature (K)	293
a, b, c (Å)	10.5492 (5), 17.7053 (7), 19.1985 (9)
V (Å³)	3585.8 (3)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	2.45
Crystal size (mm)	0.34 × 0.33 × 0.23

Data collection
Diffractometer	Stoe IPDS 2
Absorption correction	Multi-scan (MULscanABS on PLATON; Spek, 2009)
T_min, T_max	0.786, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	33377, 6767, 5935
R_int	0.052
(sin θ/λ)_max (Å⁻¹)	0.610

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.031, 0.050, 1.01
No. of reflections	6767
No. of parameters	389
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.39, −0.42
Absolute structure	Flack (1983), 2950 Friedel pairs
Absolute structure parameter	−0.020 (16)

Computer programs: X-AREA (Stoe & Cie, 2009), X-RED32 (Stoe & Cie, 2009), SHELXS97 (Sheldrick, 2008), PLATON (Spek, 2009), SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009).

Acknowledgements

RS thanks the UGC, India, for the award of a minor research project (File No. MRP 2976/2009). HSE thanks the staff of the XRD Appplication LAB, CSEM, Neuchâtel, for access to the X-ray diffraction eqipment.

References

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