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metal-organic compounds
trans-Dichloridobis[diphenyl(thiophen-2-yl)phosphane-κP]palladium(II)
aResearch Centre for Synthesis and Catalysis, Department of Chemistry, University of Johannesburg, PO Box 524 Auckland Park, Johannesburg 2006, South Africa
*Correspondence e-mail: rmeijboom@uj.ac.za
The title compound, trans-[PdCl2(C16H13PS)2], forms a monomeric complex with a trans-square-planar geometry. The Pd—P bond lengths are 2.3387 (11) Å, as the Pd atom lies on an while the Pd—Cl bond lengths are 2.2950 (12) Å.
Related literature
For a review on related compounds, see: Spessard & Miessler (1996). For the synthesis of the starting materials, see: Drew & Doyle (1990
). For (R3P)2PdCl2 compounds with consanguinities, see: Muller & Meijboom (2010
); Meijboom (2011
); Burgoyne et al. (2012
); Ogutu & Meijboom, (2011
). For their applications, see: Bedford et al. (2004
).
Experimental
Crystal data
|
Data collection: APEX2 (Bruker, 2007); cell SAINT-Plus (Bruker, 2007
); data reduction: SAINT-Plus and XPREP (Bruker, 2007
); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008
); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008
); molecular graphics: DIAMOND (Brandenburg & Putz, 2005
); software used to prepare material for publication: WinGX (Farrugia, 1999
).
Supporting information
10.1107/S160053681201478X/hb6729sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S160053681201478X/hb6729Isup2.hkl
Dichloro(1,5-cyclooctadiene)palladium(II), [PdCl2(COD)], was prepared according to the literature procedure of Drew & Doyle (1990). A solution of diphenyl(thiophenyl-2-yl)phosphine (0.2 mmol) in dichloromethane (2.0 ml) was added to a solution of [PdCl2(COD)] (0.1 mmol) in dichloromethane (3.0 ml). Slow evaporation of the solvent gave the parent palladium compound. Recrystallization from dichloromethane afforded crystals of the title compound with 60% yield.
A disorder
model was applied to the thiophene ring. Ellipsoid displacement constraints (SIMU) were used to improve the model of the structure. The occupation parameters were linked to a free variable with a distribution of 0.57 (1):0.43 (1). P1, C1A, C2A and C3A were all constrained to have equal ADPs. All hydrogen atoms were positioned geometrically with C—H = 0.95 Å for aromatic H atoms. All hydrogen atoms were allowed to ride on their parent atoms with Uiso(H) = 1.2Ueq. The remaining highest electron peak was 1.54 at 0.06 Å from C1A and the deepest hole was -1.49 at 0.24 Å from C4B.Data collection: APEX2 (Bruker, 2007); cell
SAINT-Plus (Bruker, 2007); data reduction: SAINT-Plus and XPREP (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WinGX (Farrugia, 1999).[PdCl2(C16H13PS)2] | F(000) = 720.0 |
Mr = 713.91 | Dx = 1.573 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 9973 reflections |
a = 9.019 (2) Å | θ = 2.5–28.3° |
b = 18.427 (4) Å | µ = 1.06 mm−1 |
c = 9.658 (2) Å | T = 100 K |
β = 110.14 (4)° | Cube, orange |
V = 1507.0 (7) Å3 | 0.20 × 0.20 × 0.16 mm |
Z = 2 |
Bruker X8 APEXII 4K KappaCCD diffractometer | 3747 independent reflections |
Radiation source: fine-focus sealed tube | 3591 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.019 |
ϕ and ω scans | θmax = 28.4°, θmin = 2.2° |
Absorption correction: multi-scan (SADABS; Bruker, 2007) | h = −7→12 |
Tmin = 0.812, Tmax = 0.841 | k = −24→24 |
20792 measured reflections | l = −12→12 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.051 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 1.19 | w = 1/[σ2(Fo2) + (0.0193P)2 + 7.7351P] where P = (Fo2 + 2Fc2)/3 |
3747 reflections | (Δ/σ)max < 0.001 |
198 parameters | Δρmax = 1.54 e Å−3 |
40 restraints | Δρmin = −1.49 e Å−3 |
[PdCl2(C16H13PS)2] | V = 1507.0 (7) Å3 |
Mr = 713.91 | Z = 2 |
Monoclinic, P21/n | Mo Kα radiation |
a = 9.019 (2) Å | µ = 1.06 mm−1 |
b = 18.427 (4) Å | T = 100 K |
c = 9.658 (2) Å | 0.20 × 0.20 × 0.16 mm |
β = 110.14 (4)° |
Bruker X8 APEXII 4K KappaCCD diffractometer | 3747 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2007) | 3591 reflections with I > 2σ(I) |
Tmin = 0.812, Tmax = 0.841 | Rint = 0.019 |
20792 measured reflections |
R[F2 > 2σ(F2)] = 0.051 | 40 restraints |
wR(F2) = 0.111 | H-atom parameters constrained |
S = 1.19 | Δρmax = 1.54 e Å−3 |
3747 reflections | Δρmin = −1.49 e Å−3 |
198 parameters |
Experimental. The intensity data was collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 10 s/frame. A collection frame width of 0.5 ° covering up to θ = 28.4° resulted in 99% completeness accomplished. |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Pd1 | 0.5000 | 0.5000 | 0.5000 | 0.01794 (11) | |
Cl1 | 0.70661 (12) | 0.45351 (6) | 0.69206 (10) | 0.0280 (2) | |
P1 | 0.52138 (11) | 0.39844 (5) | 0.36286 (10) | 0.01804 (18) | |
C5 | 0.4185 (5) | 0.4000 (2) | 0.1640 (4) | 0.0225 (7) | |
C11 | 0.7266 (4) | 0.3790 (2) | 0.3872 (4) | 0.0205 (7) | |
C10 | 0.5040 (6) | 0.4028 (2) | 0.0598 (5) | 0.0310 (9) | |
H10 | 0.6137 | 0.4036 | 0.0907 | 0.037* | |
C16 | 0.7978 (5) | 0.3108 (2) | 0.4353 (4) | 0.0231 (7) | |
H16 | 0.7386 | 0.2724 | 0.4507 | 0.028* | |
C12 | 0.8193 (6) | 0.4352 (2) | 0.3639 (5) | 0.0325 (9) | |
H12 | 0.7745 | 0.4806 | 0.3342 | 0.039* | |
C13 | 0.9756 (5) | 0.4240 (3) | 0.3845 (5) | 0.0362 (10) | |
H13 | 1.0357 | 0.4612 | 0.3655 | 0.043* | |
C6 | 0.2505 (5) | 0.3988 (2) | 0.1073 (5) | 0.0309 (9) | |
H6 | 0.1941 | 0.3982 | 0.1717 | 0.037* | |
C7 | 0.1722 (7) | 0.3984 (3) | −0.0409 (5) | 0.0442 (12) | |
H7 | 0.0624 | 0.3964 | −0.0772 | 0.053* | |
C8 | 0.2528 (7) | 0.4010 (3) | −0.1360 (5) | 0.0472 (14) | |
H8 | 0.1975 | 0.4004 | −0.2369 | 0.057* | |
C9 | 0.4108 (7) | 0.4042 (3) | −0.0871 (5) | 0.0412 (12) | |
H9 | 0.4608 | 0.4076 | −0.1566 | 0.049* | |
C15 | 0.9557 (5) | 0.3024 (3) | 0.4588 (5) | 0.0340 (10) | |
H15 | 1.0043 | 0.2581 | 0.4929 | 0.041* | |
C14 | 1.0427 (5) | 0.3582 (3) | 0.4327 (5) | 0.0347 (10) | |
H14 | 1.1493 | 0.3512 | 0.4482 | 0.042* | |
C1A | 0.4428 (9) | 0.3176 (4) | 0.4104 (7) | 0.01804 (18) | 0.570 (6) |
C2A | 0.4540 (9) | 0.3048 (5) | 0.5578 (9) | 0.01804 (18) | 0.570 (6) |
H2A | 0.4988 | 0.3356 | 0.6377 | 0.022* | 0.570 (6) |
C3A | 0.3748 (8) | 0.2270 (4) | 0.5617 (8) | 0.0180 (6) | 0.570 (6) |
H3A | 0.3626 | 0.2043 | 0.6432 | 0.022* | 0.570 (6) |
C4A | 0.3287 (19) | 0.2006 (7) | 0.4190 (13) | 0.041 (3) | 0.570 (6) |
H4A | 0.2832 | 0.1550 | 0.3943 | 0.049* | 0.570 (6) |
S1A | 0.3563 (4) | 0.24996 (17) | 0.3057 (3) | 0.0386 (7) | 0.570 (6) |
C1B | 0.4544 (10) | 0.3199 (4) | 0.4465 (6) | 0.0178 (7) | 0.430 (6) |
C2B | 0.3665 (17) | 0.2577 (7) | 0.3461 (10) | 0.071 (6) | 0.430 (6) |
H2B | 0.3453 | 0.2543 | 0.2451 | 0.085* | 0.430 (6) |
C3B | 0.3197 (19) | 0.2020 (6) | 0.4418 (12) | 0.030 (3) | 0.430 (6) |
H3B | 0.2652 | 0.1589 | 0.4089 | 0.036* | 0.430 (6) |
C4B | 0.3787 (12) | 0.2298 (4) | 0.6013 (8) | 0.043 (2) | 0.430 (6) |
H4B | 0.3662 | 0.2065 | 0.6820 | 0.052* | 0.430 (6) |
S1B | 0.4619 (3) | 0.30264 (15) | 0.6042 (3) | 0.0244 (7) | 0.430 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd1 | 0.01662 (18) | 0.0228 (2) | 0.01334 (18) | 0.00304 (14) | 0.00382 (13) | −0.00107 (14) |
Cl1 | 0.0254 (5) | 0.0336 (5) | 0.0192 (4) | 0.0079 (4) | 0.0001 (3) | −0.0004 (4) |
P1 | 0.0168 (4) | 0.0231 (4) | 0.0145 (4) | 0.0022 (3) | 0.0057 (3) | −0.0025 (3) |
C5 | 0.0288 (19) | 0.0210 (18) | 0.0163 (16) | 0.0016 (15) | 0.0060 (14) | −0.0022 (13) |
C11 | 0.0178 (16) | 0.0247 (18) | 0.0205 (16) | 0.0008 (14) | 0.0084 (13) | −0.0038 (14) |
C10 | 0.040 (2) | 0.0190 (18) | 0.0249 (19) | 0.0044 (17) | −0.0009 (17) | −0.0008 (15) |
C16 | 0.0234 (18) | 0.030 (2) | 0.0170 (16) | −0.0005 (15) | 0.0085 (14) | 0.0036 (14) |
C12 | 0.037 (2) | 0.023 (2) | 0.041 (2) | 0.0011 (17) | 0.0168 (19) | −0.0033 (17) |
C13 | 0.029 (2) | 0.040 (3) | 0.044 (3) | −0.0133 (19) | 0.019 (2) | −0.014 (2) |
C6 | 0.032 (2) | 0.034 (2) | 0.0248 (19) | −0.0045 (18) | 0.0067 (16) | −0.0041 (17) |
C7 | 0.046 (3) | 0.041 (3) | 0.031 (2) | −0.011 (2) | −0.004 (2) | 0.003 (2) |
C8 | 0.071 (4) | 0.035 (3) | 0.025 (2) | −0.016 (2) | 0.003 (2) | 0.0041 (19) |
C9 | 0.072 (4) | 0.033 (2) | 0.025 (2) | −0.004 (2) | 0.025 (2) | −0.0026 (18) |
C15 | 0.029 (2) | 0.046 (3) | 0.029 (2) | 0.0137 (19) | 0.0129 (17) | 0.0069 (19) |
C14 | 0.0185 (18) | 0.058 (3) | 0.029 (2) | 0.0033 (19) | 0.0089 (16) | −0.007 (2) |
C1A | 0.0168 (4) | 0.0231 (4) | 0.0145 (4) | 0.0022 (3) | 0.0057 (3) | −0.0025 (3) |
C2A | 0.0168 (4) | 0.0231 (4) | 0.0145 (4) | 0.0022 (3) | 0.0057 (3) | −0.0025 (3) |
C3A | 0.0168 (9) | 0.0231 (5) | 0.0145 (9) | 0.0022 (8) | 0.0057 (4) | −0.0025 (8) |
C4A | 0.036 (5) | 0.028 (5) | 0.058 (5) | −0.008 (4) | 0.015 (5) | −0.015 (4) |
S1A | 0.0460 (14) | 0.0398 (13) | 0.0342 (13) | −0.0067 (10) | 0.0191 (10) | 0.0007 (9) |
C1B | 0.0166 (11) | 0.0224 (11) | 0.0145 (11) | 0.0018 (10) | 0.0056 (10) | −0.0026 (11) |
C2B | 0.067 (8) | 0.077 (9) | 0.062 (9) | 0.025 (7) | 0.014 (7) | −0.002 (8) |
C3B | 0.029 (5) | 0.018 (5) | 0.059 (6) | −0.007 (4) | 0.037 (4) | −0.009 (5) |
C4B | 0.043 (4) | 0.053 (4) | 0.033 (4) | 0.014 (4) | 0.012 (4) | 0.007 (4) |
S1B | 0.0279 (12) | 0.0342 (13) | 0.0112 (11) | −0.0045 (9) | 0.0069 (10) | −0.0001 (10) |
Pd1—Cl1 | 2.2950 (12) | C7—H7 | 0.9300 |
Pd1—Cl1i | 2.2950 (12) | C8—C9 | 1.340 (8) |
Pd1—P1 | 2.3387 (11) | C8—H8 | 0.9300 |
Pd1—P1i | 2.3387 (11) | C9—H9 | 0.9300 |
P1—C1A | 1.777 (7) | C15—C14 | 1.370 (7) |
P1—C11 | 1.820 (4) | C15—H15 | 0.9300 |
P1—C5 | 1.823 (4) | C14—H14 | 0.9300 |
P1—C1B | 1.857 (6) | C1A—C2A | 1.412 (9) |
C5—C6 | 1.423 (6) | C1A—S1A | 1.625 (7) |
C5—C10 | 1.465 (6) | C2A—C3A | 1.608 (10) |
C11—C12 | 1.397 (6) | C2A—H2A | 0.9300 |
C11—C16 | 1.414 (5) | C3A—C4A | 1.384 (12) |
C10—C9 | 1.378 (6) | C3A—H3A | 0.9300 |
C10—H10 | 0.9300 | C4A—S1A | 1.507 (12) |
C16—C15 | 1.371 (6) | C4A—H4A | 0.9300 |
C16—H16 | 0.9300 | C1B—S1B | 1.534 (5) |
C12—C13 | 1.369 (6) | C1B—C2B | 1.534 (5) |
C12—H12 | 0.9300 | C2B—C3B | 1.534 (5) |
C13—C14 | 1.363 (7) | C2B—H2B | 0.9300 |
C13—H13 | 0.9300 | C3B—C4B | 1.534 (5) |
C6—C7 | 1.361 (6) | C3B—H3B | 0.9300 |
C6—H6 | 0.9300 | C4B—S1B | 1.534 (5) |
C7—C8 | 1.354 (8) | C4B—H4B | 0.9300 |
Cl1—Pd1—Cl1i | 180.000 (1) | C9—C8—C7 | 121.2 (5) |
Cl1—Pd1—P1 | 87.52 (4) | C9—C8—H8 | 119.4 |
Cl1i—Pd1—P1 | 92.48 (4) | C7—C8—H8 | 119.4 |
Cl1—Pd1—P1i | 92.48 (4) | C8—C9—C10 | 124.0 (5) |
Cl1i—Pd1—P1i | 87.52 (4) | C8—C9—H9 | 118.0 |
P1—Pd1—P1i | 180.0 | C10—C9—H9 | 118.0 |
C1A—P1—C11 | 106.3 (3) | C14—C15—C16 | 120.8 (4) |
C1A—P1—C5 | 100.5 (2) | C14—C15—H15 | 119.6 |
C11—P1—C5 | 105.39 (18) | C16—C15—H15 | 119.6 |
C11—P1—C1B | 105.0 (3) | C13—C14—C15 | 121.1 (4) |
C5—P1—C1B | 110.3 (2) | C13—C14—H14 | 119.5 |
C1A—P1—Pd1 | 114.0 (2) | C15—C14—H14 | 119.5 |
C11—P1—Pd1 | 111.29 (12) | C2A—C1A—S1A | 110.6 (6) |
C5—P1—Pd1 | 118.21 (13) | C2A—C1A—P1 | 120.3 (5) |
C1B—P1—Pd1 | 105.9 (2) | S1A—C1A—P1 | 129.1 (4) |
C6—C5—C10 | 118.6 (4) | C1A—C2A—C3A | 107.1 (6) |
C6—C5—P1 | 119.6 (3) | C1A—C2A—H2A | 126.4 |
C10—C5—P1 | 121.8 (3) | C3A—C2A—H2A | 126.4 |
C12—C11—C16 | 118.8 (4) | C4A—C3A—C2A | 105.8 (7) |
C12—C11—P1 | 118.1 (3) | C4A—C3A—H3A | 127.1 |
C16—C11—P1 | 123.0 (3) | C2A—C3A—H3A | 127.1 |
C9—C10—C5 | 115.5 (4) | C3A—C4A—S1A | 116.4 (7) |
C9—C10—H10 | 122.3 | C3A—C4A—H4A | 121.8 |
C5—C10—H10 | 122.3 | S1A—C4A—H4A | 121.8 |
C15—C16—C11 | 118.9 (4) | C4A—S1A—C1A | 100.0 (5) |
C15—C16—H16 | 120.5 | S1B—C1B—C2B | 108.0 |
C11—C16—H16 | 120.5 | S1B—C1B—P1 | 133.1 (4) |
C13—C12—C11 | 120.5 (4) | C2B—C1B—P1 | 118.8 (4) |
C13—C12—H12 | 119.7 | C3B—C2B—C1B | 108.0 |
C11—C12—H12 | 119.7 | C3B—C2B—H2B | 126.0 |
C14—C13—C12 | 119.8 (4) | C1B—C2B—H2B | 126.0 |
C14—C13—H13 | 120.1 | C2B—C3B—C4B | 108.0 |
C12—C13—H13 | 120.1 | C2B—C3B—H3B | 126.0 |
C7—C6—C5 | 120.2 (4) | C4B—C3B—H3B | 126.0 |
C7—C6—H6 | 119.9 | S1B—C4B—C3B | 108.0 |
C5—C6—H6 | 119.9 | S1B—C4B—H4B | 126.0 |
C8—C7—C6 | 120.5 (5) | C3B—C4B—H4B | 126.0 |
C8—C7—H7 | 119.8 | C1B—S1B—C4B | 108.0 |
C6—C7—H7 | 119.8 |
Symmetry code: (i) −x+1, −y+1, −z+1. |
Experimental details
Crystal data | |
Chemical formula | [PdCl2(C16H13PS)2] |
Mr | 713.91 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 100 |
a, b, c (Å) | 9.019 (2), 18.427 (4), 9.658 (2) |
β (°) | 110.14 (4) |
V (Å3) | 1507.0 (7) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 1.06 |
Crystal size (mm) | 0.20 × 0.20 × 0.16 |
Data collection | |
Diffractometer | Bruker X8 APEXII 4K KappaCCD diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2007) |
Tmin, Tmax | 0.812, 0.841 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 20792, 3747, 3591 |
Rint | 0.019 |
(sin θ/λ)max (Å−1) | 0.669 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.051, 0.111, 1.19 |
No. of reflections | 3747 |
No. of parameters | 198 |
No. of restraints | 40 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.54, −1.49 |
Computer programs: APEX2 (Bruker, 2007), SAINT-Plus (Bruker, 2007), SAINT-Plus and XPREP (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg & Putz, 2005), WinGX (Farrugia, 1999).
Acknowledgements
ARB thanks the University of Johannesburg and the South African National Research Foundation for financial support.
References
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The catalytic abilities of palladium metal centre complexes make them amongst the most popular catalytic precursors in organic synthesis. They are used in carbon-carbon bond formation reactions like the Heck, Stille and Suzuki reactions (Bedford et al., 2004).
[PdCl2(L)2] (L = tertiary phosphine, arsine or stibine) complexes can conveniently be prepared by the substitution of 1,5-cyclooctadiene (COD) from [PdCl2(COD)]. The title compound, trans-[PdCl2{P(C6H5)2(C4SH3)}2], crystallizes with the Pd atom on a center of symmetry and each pair of equivalent ligands in a mutually trans orientation. The geometry is, therefore, slightly distorted square planar and the Pd atom is not displaced out of the coordinating atoms plane. All angles in the coordination polyhedron are close to the ideal value of 90°, with P—Pd—Cl = 87.50 (5)° and P—Pd—Cli = 92.50 (5)°. As required by the crystallographic symmetry, the P—Pd—Pi and Cl—Pd—Cli angles are 180°.
The title compound compares well with other closely related Pd(II) complexes from the literature containing two chloro and two tertiary phosphine ligands in a trans geometry (Muller & Meijboom, 2010). The title compound, having a Pd—Cl bond length of 2.2950 (12) Å and a Pd—P bond length of 2.3387 (11) Å, fits well into the typical range for complexes of this kind. Notably the title compound did not crystallize as a solvated complex; these type of Pd(II) complexes have a tendency to crystallize as solvates (Ogutu & Meijboom, 2011).