metal-organic compounds
Bis[N-benzyl-N-(2-phenylethyl)dithiocarbamato-κ2S,S′]lead(II)
aDepartment of Chemistry, Annamalai University, Annamalainagar 608 002, India, and bDepartment of Physics, Kalasalingam University, Krishnankoil 626 126, India
*Correspondence e-mail: s_selvanayagam@rediffmail.com
The molecule of the title compound, [Pb(C16H16NS2)2], is located on a twofold rotation axis, which runs through the PbII atom. The two dithiocarbamate ligands coordinate the metal in a pyramidal configuration through the S atoms. The two phenyl rings of each dithocarbamate ligand are aligned at a dihedral angle of 78.4 (1)°. The molecular conformation is stabilized by intramolecular C—H⋯S interactions.
Related literature
For general background of the title compound, see: Davidovich et al. (2010); Picket & O'Brien (2001); Srinivasan & Thirumaran (2012); Sathiyaraj & Thirumaran (2012); Green et al. (2004); Koh et al. (2003). For the preparation, see: Sathiyaraj & Thirumaran (2012). For a related structure, see: Davidovich et al. (2010)
Experimental
Crystal data
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Refinement
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Data collection: APEX2 (Bruker, 2008); cell SAINT (Bruker, 2008); data reduction: SAINT; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 and PLATON.
Supporting information
10.1107/S1600536812036161/bt5972sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: 10.1107/S1600536812036161/bt5972Isup2.hkl
The title compound was prepared according to the literature procedure (Sathiyaraj & Thirumaran, 2012). Single crystals were obtained by slow evaporation of dichloromethane and acetone (1:1) solution of the title compound at room temperature.
H atoms were placed in idealized positions and allowed to ride on their parent atoms, with C—H distances of 0.93-0.97 Å, and Uiso(H) = 1.2Ueq(C) for H atoms.
Data collection: APEX2 (Bruker, 2008); cell
SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009).[Pb(C16H16NS2)2] | F(000) = 1536 |
Mr = 780.03 | Dx = 1.725 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 5527 reflections |
a = 28.5467 (12) Å | θ = 1.5–28.3° |
b = 5.5321 (2) Å | µ = 5.92 mm−1 |
c = 19.4158 (8) Å | T = 292 K |
β = 101.600 (2)° | Block, brown |
V = 3003.6 (2) Å3 | 0.20 × 0.20 × 0.20 mm |
Z = 4 |
Bruker SMART APEXII area-detector diffractometer | 3711 independent reflections |
Radiation source: fine-focus sealed tube | 3006 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.038 |
ω and ϕ scans | θmax = 28.3°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | h = −37→31 |
Tmin = 0.384, Tmax = 0.384 | k = −7→7 |
13027 measured reflections | l = −25→25 |
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)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.062 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0254P)2 + 1.657P] where P = (Fo2 + 2Fc2)/3 |
3711 reflections | (Δ/σ)max = 0.001 |
177 parameters | Δρmax = 0.43 e Å−3 |
0 restraints | Δρmin = −1.25 e Å−3 |
[Pb(C16H16NS2)2] | V = 3003.6 (2) Å3 |
Mr = 780.03 | Z = 4 |
Monoclinic, C2/c | Mo Kα radiation |
a = 28.5467 (12) Å | µ = 5.92 mm−1 |
b = 5.5321 (2) Å | T = 292 K |
c = 19.4158 (8) Å | 0.20 × 0.20 × 0.20 mm |
β = 101.600 (2)° |
Bruker SMART APEXII area-detector diffractometer | 3711 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2008) | 3006 reflections with I > 2σ(I) |
Tmin = 0.384, Tmax = 0.384 | Rint = 0.038 |
13027 measured reflections |
R[F2 > 2σ(F2)] = 0.028 | 0 restraints |
wR(F2) = 0.062 | H-atom parameters constrained |
S = 1.04 | Δρmax = 0.43 e Å−3 |
3711 reflections | Δρmin = −1.25 e Å−3 |
177 parameters |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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 | ||
Pb1 | 1.0000 | 1.14280 (3) | 0.7500 | 0.05084 (8) | |
S1 | 0.99115 (3) | 0.94809 (17) | 0.61154 (4) | 0.04494 (19) | |
S2 | 0.93213 (3) | 0.80487 (16) | 0.71424 (4) | 0.0473 (2) | |
N1 | 0.92789 (9) | 0.5899 (4) | 0.59107 (12) | 0.0373 (6) | |
C1 | 0.94871 (10) | 0.7651 (6) | 0.63419 (14) | 0.0339 (6) | |
C2 | 0.94211 (11) | 0.5417 (6) | 0.52408 (15) | 0.0440 (7) | |
H2A | 0.9397 | 0.3691 | 0.5153 | 0.053* | |
H2B | 0.9755 | 0.5862 | 0.5287 | 0.053* | |
C3 | 0.91358 (11) | 0.6706 (5) | 0.46061 (15) | 0.0343 (6) | |
C4 | 0.88722 (12) | 0.8758 (5) | 0.46490 (17) | 0.0427 (7) | |
H4 | 0.8853 | 0.9369 | 0.5089 | 0.051* | |
C5 | 0.86360 (12) | 0.9926 (6) | 0.40547 (17) | 0.0498 (8) | |
H5 | 0.8460 | 1.1317 | 0.4095 | 0.060* | |
C6 | 0.86593 (13) | 0.9041 (7) | 0.34018 (18) | 0.0571 (10) | |
H6 | 0.8501 | 0.9832 | 0.2999 | 0.069* | |
C7 | 0.89154 (14) | 0.6993 (8) | 0.33484 (17) | 0.0569 (10) | |
H7 | 0.8931 | 0.6391 | 0.2906 | 0.068* | |
C8 | 0.91528 (12) | 0.5799 (6) | 0.39433 (16) | 0.0453 (8) | |
H8 | 0.9323 | 0.4393 | 0.3900 | 0.054* | |
C9 | 0.89245 (11) | 0.4222 (6) | 0.61033 (17) | 0.0419 (7) | |
H9A | 0.8957 | 0.4225 | 0.6610 | 0.050* | |
H9B | 0.8992 | 0.2598 | 0.5962 | 0.050* | |
C10 | 0.84215 (12) | 0.4865 (8) | 0.5771 (2) | 0.0612 (10) | |
H10A | 0.8382 | 0.4756 | 0.5264 | 0.073* | |
H10B | 0.8360 | 0.6523 | 0.5888 | 0.073* | |
C11 | 0.80629 (12) | 0.3225 (6) | 0.60110 (19) | 0.0492 (8) | |
C12 | 0.78865 (14) | 0.1181 (7) | 0.5636 (2) | 0.0564 (9) | |
H12 | 0.8000 | 0.0762 | 0.5236 | 0.068* | |
C13 | 0.75473 (12) | −0.0232 (7) | 0.58444 (19) | 0.0542 (9) | |
H13 | 0.7434 | −0.1599 | 0.5585 | 0.065* | |
C14 | 0.73735 (13) | 0.0338 (7) | 0.6428 (2) | 0.0579 (9) | |
H14 | 0.7137 | −0.0608 | 0.6561 | 0.070* | |
C15 | 0.75511 (14) | 0.2325 (8) | 0.68166 (19) | 0.0629 (10) | |
H15 | 0.7439 | 0.2719 | 0.7220 | 0.075* | |
C16 | 0.78937 (14) | 0.3730 (6) | 0.6612 (2) | 0.0584 (10) | |
H16 | 0.8015 | 0.5057 | 0.6885 | 0.070* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pb1 | 0.05114 (13) | 0.03239 (11) | 0.05977 (12) | 0.000 | −0.01087 (8) | 0.000 |
S1 | 0.0350 (4) | 0.0494 (5) | 0.0505 (4) | −0.0041 (4) | 0.0088 (3) | 0.0104 (4) |
S2 | 0.0515 (5) | 0.0542 (5) | 0.0374 (4) | −0.0131 (4) | 0.0120 (4) | −0.0068 (4) |
N1 | 0.0362 (14) | 0.0397 (14) | 0.0366 (12) | −0.0003 (11) | 0.0088 (11) | −0.0024 (11) |
C1 | 0.0303 (15) | 0.0344 (15) | 0.0355 (14) | 0.0031 (13) | 0.0033 (12) | 0.0036 (13) |
C2 | 0.0473 (19) | 0.0463 (18) | 0.0398 (15) | 0.0094 (16) | 0.0121 (14) | −0.0061 (15) |
C3 | 0.0352 (16) | 0.0323 (16) | 0.0381 (14) | −0.0058 (12) | 0.0142 (13) | −0.0051 (12) |
C4 | 0.0476 (19) | 0.0378 (18) | 0.0431 (16) | −0.0015 (14) | 0.0100 (14) | −0.0079 (14) |
C5 | 0.054 (2) | 0.0366 (19) | 0.0565 (19) | 0.0008 (15) | 0.0067 (16) | 0.0025 (16) |
C6 | 0.055 (2) | 0.068 (3) | 0.0470 (19) | −0.0091 (19) | 0.0068 (17) | 0.0178 (18) |
C7 | 0.062 (2) | 0.075 (3) | 0.0374 (17) | −0.008 (2) | 0.0185 (17) | −0.0050 (17) |
C8 | 0.0453 (19) | 0.0483 (19) | 0.0460 (17) | −0.0039 (15) | 0.0182 (15) | −0.0098 (15) |
C9 | 0.0423 (18) | 0.0355 (16) | 0.0459 (16) | 0.0000 (14) | 0.0045 (14) | −0.0028 (14) |
C10 | 0.041 (2) | 0.067 (3) | 0.076 (2) | 0.0087 (18) | 0.0135 (18) | 0.030 (2) |
C11 | 0.0356 (18) | 0.052 (2) | 0.061 (2) | 0.0064 (15) | 0.0116 (16) | 0.0140 (17) |
C12 | 0.052 (2) | 0.063 (3) | 0.057 (2) | 0.0107 (18) | 0.0173 (18) | −0.0014 (19) |
C13 | 0.049 (2) | 0.043 (2) | 0.066 (2) | −0.0022 (16) | 0.0033 (17) | −0.0008 (18) |
C14 | 0.047 (2) | 0.057 (2) | 0.071 (2) | −0.0051 (18) | 0.0141 (19) | 0.016 (2) |
C15 | 0.069 (3) | 0.069 (3) | 0.058 (2) | −0.007 (2) | 0.029 (2) | −0.001 (2) |
C16 | 0.058 (2) | 0.054 (2) | 0.063 (2) | −0.0103 (17) | 0.0127 (19) | −0.0096 (17) |
Pb1—S2i | 2.6813 (8) | C7—C8 | 1.384 (5) |
Pb1—S2 | 2.6813 (8) | C7—H7 | 0.9300 |
Pb1—S1i | 2.8597 (9) | C8—H8 | 0.9300 |
Pb1—S1 | 2.8597 (9) | C9—C10 | 1.494 (4) |
S1—C1 | 1.703 (3) | C9—H9A | 0.9700 |
S2—C1 | 1.727 (3) | C9—H9B | 0.9700 |
N1—C1 | 1.339 (4) | C10—C11 | 1.510 (5) |
N1—C2 | 1.463 (4) | C10—H10A | 0.9700 |
N1—C9 | 1.475 (4) | C10—H10B | 0.9700 |
C2—C3 | 1.512 (4) | C11—C16 | 1.378 (5) |
C2—H2A | 0.9700 | C11—C12 | 1.384 (5) |
C2—H2B | 0.9700 | C12—C13 | 1.368 (5) |
C3—C4 | 1.373 (4) | C12—H12 | 0.9300 |
C3—C8 | 1.391 (4) | C13—C14 | 1.362 (5) |
C4—C5 | 1.375 (4) | C13—H13 | 0.9300 |
C4—H4 | 0.9300 | C14—C15 | 1.372 (6) |
C5—C6 | 1.373 (5) | C14—H14 | 0.9300 |
C5—H5 | 0.9300 | C15—C16 | 1.369 (5) |
C6—C7 | 1.363 (5) | C15—H15 | 0.9300 |
C6—H6 | 0.9300 | C16—H16 | 0.9300 |
S2i—Pb1—S2 | 91.59 (4) | C8—C7—H7 | 119.6 |
S2i—Pb1—S1i | 64.61 (2) | C7—C8—C3 | 119.8 (3) |
S2—Pb1—S1i | 84.46 (2) | C7—C8—H8 | 120.1 |
S2i—Pb1—S1 | 84.46 (2) | C3—C8—H8 | 120.1 |
S2—Pb1—S1 | 64.61 (2) | N1—C9—C10 | 112.9 (3) |
S1i—Pb1—S1 | 135.74 (4) | N1—C9—H9A | 109.0 |
C1—S1—Pb1 | 85.08 (10) | C10—C9—H9A | 109.0 |
C1—S2—Pb1 | 90.43 (11) | N1—C9—H9B | 109.0 |
C1—N1—C2 | 121.3 (3) | C10—C9—H9B | 109.0 |
C1—N1—C9 | 122.5 (2) | H9A—C9—H9B | 107.8 |
C2—N1—C9 | 116.0 (2) | C9—C10—C11 | 112.1 (3) |
N1—C1—S1 | 121.2 (2) | C9—C10—H10A | 109.2 |
N1—C1—S2 | 119.2 (2) | C11—C10—H10A | 109.2 |
S1—C1—S2 | 119.63 (17) | C9—C10—H10B | 109.2 |
N1—C2—C3 | 116.0 (2) | C11—C10—H10B | 109.2 |
N1—C2—H2A | 108.3 | H10A—C10—H10B | 107.9 |
C3—C2—H2A | 108.3 | C16—C11—C12 | 117.3 (3) |
N1—C2—H2B | 108.3 | C16—C11—C10 | 121.0 (3) |
C3—C2—H2B | 108.3 | C12—C11—C10 | 121.7 (3) |
H2A—C2—H2B | 107.4 | C13—C12—C11 | 121.1 (3) |
C4—C3—C8 | 118.4 (3) | C13—C12—H12 | 119.5 |
C4—C3—C2 | 123.5 (3) | C11—C12—H12 | 119.5 |
C8—C3—C2 | 118.1 (3) | C14—C13—C12 | 120.8 (3) |
C3—C4—C5 | 121.3 (3) | C14—C13—H13 | 119.6 |
C3—C4—H4 | 119.3 | C12—C13—H13 | 119.6 |
C5—C4—H4 | 119.3 | C13—C14—C15 | 119.2 (3) |
C6—C5—C4 | 120.0 (3) | C13—C14—H14 | 120.4 |
C6—C5—H5 | 120.0 | C15—C14—H14 | 120.4 |
C4—C5—H5 | 120.0 | C16—C15—C14 | 120.1 (3) |
C7—C6—C5 | 119.5 (3) | C16—C15—H15 | 119.9 |
C7—C6—H6 | 120.2 | C14—C15—H15 | 119.9 |
C5—C6—H6 | 120.2 | C15—C16—C11 | 121.5 (3) |
C6—C7—C8 | 120.9 (3) | C15—C16—H16 | 119.2 |
C6—C7—H7 | 119.6 | C11—C16—H16 | 119.2 |
S2i—Pb1—S1—C1 | 91.43 (10) | C3—C4—C5—C6 | 0.3 (5) |
S2—Pb1—S1—C1 | −2.98 (10) | C4—C5—C6—C7 | 0.4 (5) |
S1i—Pb1—S1—C1 | 47.21 (10) | C5—C6—C7—C8 | −0.1 (6) |
S2i—Pb1—S2—C1 | −80.18 (10) | C6—C7—C8—C3 | −0.8 (5) |
S1i—Pb1—S2—C1 | −144.48 (10) | C4—C3—C8—C7 | 1.4 (5) |
S1—Pb1—S2—C1 | 2.93 (10) | C2—C3—C8—C7 | −176.9 (3) |
C2—N1—C1—S1 | 2.6 (4) | C1—N1—C9—C10 | 101.6 (3) |
C9—N1—C1—S1 | 177.5 (2) | C2—N1—C9—C10 | −83.3 (3) |
C2—N1—C1—S2 | −177.3 (2) | N1—C9—C10—C11 | −176.3 (3) |
C9—N1—C1—S2 | −2.4 (4) | C9—C10—C11—C16 | 87.0 (4) |
Pb1—S1—C1—N1 | −175.1 (2) | C9—C10—C11—C12 | −93.8 (4) |
Pb1—S1—C1—S2 | 4.81 (16) | C16—C11—C12—C13 | 1.9 (5) |
Pb1—S2—C1—N1 | 174.8 (2) | C10—C11—C12—C13 | −177.3 (3) |
Pb1—S2—C1—S1 | −5.11 (17) | C11—C12—C13—C14 | 0.1 (5) |
C1—N1—C2—C3 | −92.9 (3) | C12—C13—C14—C15 | −1.5 (6) |
C9—N1—C2—C3 | 91.9 (3) | C13—C14—C15—C16 | 1.0 (6) |
N1—C2—C3—C4 | 20.9 (5) | C14—C15—C16—C11 | 1.1 (6) |
N1—C2—C3—C8 | −160.9 (3) | C12—C11—C16—C15 | −2.5 (5) |
C8—C3—C4—C5 | −1.1 (5) | C10—C11—C16—C15 | 176.7 (4) |
C2—C3—C4—C5 | 177.0 (3) |
Symmetry code: (i) −x+2, y, −z+3/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
C9—H9A···S2 | 0.97 | 2.49 | 2.986 (3) | 112 |
C2—H2B···S1 | 0.97 | 2.55 | 2.990 (4) | 107 |
Experimental details
Crystal data | |
Chemical formula | [Pb(C16H16NS2)2] |
Mr | 780.03 |
Crystal system, space group | Monoclinic, C2/c |
Temperature (K) | 292 |
a, b, c (Å) | 28.5467 (12), 5.5321 (2), 19.4158 (8) |
β (°) | 101.600 (2) |
V (Å3) | 3003.6 (2) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 5.92 |
Crystal size (mm) | 0.20 × 0.20 × 0.20 |
Data collection | |
Diffractometer | Bruker SMART APEXII area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2008) |
Tmin, Tmax | 0.384, 0.384 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 13027, 3711, 3006 |
Rint | 0.038 |
(sin θ/λ)max (Å−1) | 0.667 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.028, 0.062, 1.04 |
No. of reflections | 3711 |
No. of parameters | 177 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.43, −1.25 |
Computer programs: APEX2 (Bruker, 2008), SAINT (Bruker, 2008), SIR92 (Altomare et al., 1993), ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009), SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009).
D—H···A | D—H | H···A | D···A | D—H···A |
C9—H9A···S2 | 0.97 | 2.49 | 2.986 (3) | 112 |
C2—H2B···S1 | 0.97 | 2.55 | 2.990 (4) | 107 |
Acknowledgements
The authors thank the CAS in Crystallography and Biophysics, University of Madras, Chennai for the data collection.
References
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The solid state structural chemistry of lead dithiocarbamates is rich and fascinating in that different structural motifs are found ranging from monomeric, dimeric, tetrameric to linear chain (Davidovich et al., 2010). Metal dithiocarbamate complexes have proven to be very successful as single source precursors for the preparation of metal sulfide nanoparticles (Picket & O'Brien, 2001; Srinivasan & Thirumaran, 2012). The title compound was also used as single source precursor for the synthesis of PbS nanoparticles (Sathiyaraj & Thirumaran, 2012). There is an indication that the molecular structure of the synthetic precursor may influence both the size and morphology of the nanoparticles (Green et al., 2004; Koh et al., 2003). In view of these importance we have undertaken the crystal structure determination of the title compound, and the results are presented here.
The X-ray study confirmed the molecular structure and atomic connectivity for (I), as illustrated in Fig. 1.
The structure consists of monomeric molecules composed of one Pb atom and two chelating dithiocarbamate ligands. The two dithiocarbamate ligands are coordinated through S atoms to the metal pyramidally and in each chelate ring one Pb-S bond is significantly shorter than other. The relative bond distances and angles for the title compound agree with the presence of an electron lone pair at an equatorial position of a distorted trigonal bipyramid PbS4. Evidence for the presence of a stereochemically active electron lone pair of the lead atom has also been reported for other lead complexes (Davidovich et al., 2010).
The sum of the angles at N1 [359.8°] is in accordance with sp2 hybridization. Two phenyl rings in dithiocarbmate ligand is make a dihedral angle of 78.4 (1) °.
In addition to the van der Waals interactions, the molecular structure is influenced only by intramolecular C—H···S hydrogen bonds involving atoms S1 and S2. (Fig. 2 and Table 1).