Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805030096/ng6202sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805030096/ng6202Isup2.hkl |
CCDC reference: 287670
Key indicators
- Single-crystal X-ray study
- T = 193 K
- Mean (C-C) = 0.004 Å
- R factor = 0.023
- wR factor = 0.059
- Data-to-parameter ratio = 14.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. S1 .. 3.40 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H9 .. CL1 .. 2.94 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H8 .. CL2 .. 2.84 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. CL1 .. 2.92 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 CL1 -PD1 -N2 -C16 -122.50 0.40 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion
The ligand (30.9 mg, 0.1 mmol) in CHCl3 (2 ml) was added to PdCl2 (17.8 mg, 0.1 mmol) dissolved in MeCN (20 ml). The mixture was stirred for 1 min, filtered and then set aside for the solvent to evaporate. Yield 34.5 mg (70%). Analysis found: C 42.10, H 2.46, N 5.76%; calculated for C17H12Cl2N2PdS2: C 42.03, H 2.49, N 5.77%.
H atoms were included in calculated positions and refined as riding on C, with C—H distances of 0.95 Å (aromatic H) and 0.99 Å (methylene H); Uiso(H) = 1.2Ueq(C).
Data collection: CrystalClear (Molecular Structure Corporation, 2000; Rigaku Corporation, 1999 ); cell refinement: CrystalClear; data reduction: CrystalStructure (Rigaku & Rigaku/MSC, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
[Pd(C17H12N2S2)Cl2] | F(000) = 960 |
Mr = 485.71 | Dx = 1.867 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71070 Å |
Hall symbol: -P 2ybc | Cell parameters from 7287 reflections |
a = 12.417 (3) Å | θ = 3.3–25.3° |
b = 10.152 (3) Å | µ = 1.63 mm−1 |
c = 14.541 (5) Å | T = 193 K |
β = 109.492 (5)° | Block, orange |
V = 1728.0 (8) Å3 | 0.46 × 0.35 × 0.23 mm |
Z = 4 |
Rigaku Mercury diffractometer | 3157 independent reflections |
Radiation source: fine-focus sealed tube | 3034 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
Detector resolution: 7.31 pixels mm-1 | θmax = 25.3°, θmin = 3.3° |
ω scans | h = −14→13 |
Absorption correction: multi-scan (Jacobson, 1998) | k = −12→12 |
Tmin = 0.522, Tmax = 0.706 | l = −16→17 |
16474 measured reflections |
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)] = 0.023 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.059 | H-atom parameters constrained |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0245P)2 + 2.5404P] where P = (Fo2 + 2Fc2)/3 |
3157 reflections | (Δ/σ)max = 0.001 |
218 parameters | Δρmax = 0.55 e Å−3 |
0 restraints | Δρmin = −0.56 e Å−3 |
[Pd(C17H12N2S2)Cl2] | V = 1728.0 (8) Å3 |
Mr = 485.71 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 12.417 (3) Å | µ = 1.63 mm−1 |
b = 10.152 (3) Å | T = 193 K |
c = 14.541 (5) Å | 0.46 × 0.35 × 0.23 mm |
β = 109.492 (5)° |
Rigaku Mercury diffractometer | 3157 independent reflections |
Absorption correction: multi-scan (Jacobson, 1998) | 3034 reflections with I > 2σ(I) |
Tmin = 0.522, Tmax = 0.706 | Rint = 0.023 |
16474 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 0 restraints |
wR(F2) = 0.059 | H-atom parameters constrained |
S = 1.11 | Δρmax = 0.55 e Å−3 |
3157 reflections | Δρmin = −0.56 e Å−3 |
218 parameters |
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 | ||
Pd1 | 0.854567 (15) | 0.392291 (18) | 0.572163 (13) | 0.01725 (8) | |
Cl1 | 0.80503 (5) | 0.58212 (6) | 0.63473 (5) | 0.02387 (14) | |
Cl2 | 1.04427 (5) | 0.41407 (6) | 0.66366 (5) | 0.02359 (14) | |
S1 | 0.47193 (5) | 0.31712 (7) | 0.45390 (5) | 0.02476 (15) | |
S2 | 0.64423 (6) | 0.20533 (7) | 0.63061 (5) | 0.02863 (16) | |
N1 | 0.68609 (17) | 0.3664 (2) | 0.49472 (15) | 0.0191 (4) | |
N2 | 0.89341 (17) | 0.2353 (2) | 0.50081 (15) | 0.0189 (4) | |
C1 | 0.6146 (2) | 0.3006 (2) | 0.52567 (19) | 0.0209 (5) | |
C2 | 0.5116 (2) | 0.4209 (3) | 0.37529 (19) | 0.0213 (5) | |
C3 | 0.4430 (2) | 0.4856 (3) | 0.2921 (2) | 0.0295 (6) | |
H3 | 0.3623 | 0.4763 | 0.2701 | 0.035* | |
C4 | 0.4965 (3) | 0.5641 (3) | 0.2423 (2) | 0.0328 (7) | |
H4 | 0.4517 | 0.6085 | 0.1848 | 0.039* | |
C5 | 0.6154 (3) | 0.5789 (3) | 0.2756 (2) | 0.0298 (6) | |
H5 | 0.6498 | 0.6342 | 0.2406 | 0.036* | |
C6 | 0.6837 (2) | 0.5146 (3) | 0.35822 (19) | 0.0237 (6) | |
H6 | 0.7643 | 0.5247 | 0.3802 | 0.028* | |
C7 | 0.6309 (2) | 0.4348 (2) | 0.40841 (18) | 0.0197 (5) | |
C8 | 0.9543 (2) | 0.2701 (3) | 0.44479 (18) | 0.0235 (6) | |
H8 | 0.9877 | 0.3554 | 0.4534 | 0.028* | |
C9 | 0.9718 (2) | 0.1879 (3) | 0.37409 (19) | 0.0253 (6) | |
H9 | 1.0162 | 0.2169 | 0.3359 | 0.030* | |
C10 | 0.9242 (2) | 0.0660 (3) | 0.36078 (18) | 0.0237 (6) | |
H10 | 0.9340 | 0.0091 | 0.3123 | 0.028* | |
C11 | 0.8597 (2) | 0.0241 (3) | 0.41974 (18) | 0.0206 (5) | |
C12 | 0.8107 (2) | −0.1036 (3) | 0.4075 (2) | 0.0254 (6) | |
H12 | 0.8186 | −0.1605 | 0.3583 | 0.030* | |
C13 | 0.7520 (2) | −0.1444 (3) | 0.4671 (2) | 0.0299 (6) | |
H13 | 0.7166 | −0.2287 | 0.4578 | 0.036* | |
C14 | 0.7442 (2) | −0.0622 (3) | 0.5414 (2) | 0.0276 (6) | |
H14 | 0.7052 | −0.0934 | 0.5832 | 0.033* | |
C15 | 0.7907 (2) | 0.0628 (3) | 0.55676 (18) | 0.0205 (5) | |
C16 | 0.8475 (2) | 0.1097 (2) | 0.49262 (18) | 0.0182 (5) | |
C17 | 0.7848 (2) | 0.1369 (3) | 0.64452 (19) | 0.0225 (5) | |
H17A | 0.8410 | 0.2097 | 0.6588 | 0.027* | |
H17B | 0.8073 | 0.0767 | 0.7014 | 0.027* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd1 | 0.01430 (12) | 0.01718 (11) | 0.02025 (12) | −0.00108 (7) | 0.00573 (8) | 0.00097 (7) |
Cl1 | 0.0229 (3) | 0.0203 (3) | 0.0277 (3) | 0.0020 (2) | 0.0075 (3) | −0.0012 (2) |
Cl2 | 0.0148 (3) | 0.0294 (3) | 0.0250 (3) | −0.0034 (2) | 0.0045 (2) | −0.0011 (3) |
S1 | 0.0163 (3) | 0.0263 (3) | 0.0322 (4) | −0.0043 (3) | 0.0088 (3) | −0.0006 (3) |
S2 | 0.0289 (4) | 0.0292 (4) | 0.0347 (4) | 0.0066 (3) | 0.0199 (3) | 0.0105 (3) |
N1 | 0.0171 (10) | 0.0195 (11) | 0.0215 (11) | −0.0012 (8) | 0.0074 (9) | −0.0007 (9) |
N2 | 0.0155 (10) | 0.0216 (11) | 0.0199 (10) | −0.0003 (8) | 0.0064 (8) | 0.0010 (8) |
C1 | 0.0203 (13) | 0.0187 (12) | 0.0258 (13) | 0.0017 (10) | 0.0105 (10) | −0.0012 (10) |
C2 | 0.0195 (13) | 0.0216 (13) | 0.0239 (13) | −0.0024 (10) | 0.0085 (10) | −0.0046 (10) |
C3 | 0.0182 (13) | 0.0380 (16) | 0.0277 (14) | 0.0026 (12) | 0.0016 (11) | −0.0026 (12) |
C4 | 0.0327 (16) | 0.0388 (17) | 0.0239 (14) | 0.0074 (13) | 0.0054 (12) | 0.0044 (13) |
C5 | 0.0341 (16) | 0.0326 (15) | 0.0266 (14) | 0.0018 (12) | 0.0150 (12) | 0.0030 (12) |
C6 | 0.0210 (13) | 0.0245 (14) | 0.0277 (14) | −0.0007 (11) | 0.0111 (11) | −0.0003 (11) |
C7 | 0.0200 (13) | 0.0179 (12) | 0.0212 (12) | 0.0009 (10) | 0.0069 (10) | −0.0033 (10) |
C8 | 0.0204 (13) | 0.0258 (14) | 0.0240 (13) | −0.0037 (11) | 0.0072 (10) | 0.0035 (11) |
C9 | 0.0219 (13) | 0.0333 (15) | 0.0232 (13) | −0.0010 (11) | 0.0108 (11) | 0.0019 (11) |
C10 | 0.0212 (13) | 0.0314 (15) | 0.0180 (13) | 0.0021 (11) | 0.0058 (10) | −0.0027 (11) |
C11 | 0.0170 (12) | 0.0233 (13) | 0.0194 (12) | 0.0030 (10) | 0.0032 (10) | 0.0016 (10) |
C12 | 0.0265 (15) | 0.0221 (14) | 0.0249 (14) | 0.0011 (11) | 0.0050 (11) | −0.0038 (11) |
C13 | 0.0333 (16) | 0.0201 (13) | 0.0356 (16) | −0.0071 (12) | 0.0106 (13) | −0.0023 (12) |
C14 | 0.0300 (15) | 0.0240 (14) | 0.0313 (15) | −0.0032 (12) | 0.0137 (12) | 0.0043 (12) |
C15 | 0.0172 (12) | 0.0215 (13) | 0.0225 (13) | 0.0033 (10) | 0.0063 (10) | 0.0035 (10) |
C16 | 0.0148 (12) | 0.0189 (12) | 0.0189 (12) | 0.0007 (9) | 0.0030 (10) | 0.0028 (10) |
C17 | 0.0229 (13) | 0.0239 (13) | 0.0227 (13) | 0.0028 (11) | 0.0104 (11) | 0.0059 (11) |
Pd1—N1 | 2.035 (2) | C6—C7 | 1.393 (4) |
Pd1—N2 | 2.045 (2) | C6—H6 | 0.9500 |
Pd1—Cl2 | 2.2971 (8) | C8—C9 | 1.396 (4) |
Pd1—Cl1 | 2.3007 (8) | C8—H8 | 0.9500 |
S1—C1 | 1.738 (3) | C9—C10 | 1.357 (4) |
S1—C2 | 1.742 (3) | C9—H9 | 0.9500 |
S2—C1 | 1.739 (3) | C10—C11 | 1.420 (4) |
S2—C17 | 1.826 (3) | C10—H10 | 0.9500 |
N1—C1 | 1.306 (3) | C11—C16 | 1.417 (4) |
N1—C7 | 1.397 (3) | C11—C12 | 1.417 (4) |
N2—C8 | 1.331 (3) | C12—C13 | 1.370 (4) |
N2—C16 | 1.386 (3) | C12—H12 | 0.9500 |
C2—C3 | 1.390 (4) | C13—C14 | 1.394 (4) |
C2—C7 | 1.403 (4) | C13—H13 | 0.9500 |
C3—C4 | 1.385 (4) | C14—C15 | 1.381 (4) |
C3—H3 | 0.9500 | C14—H14 | 0.9500 |
C4—C5 | 1.400 (4) | C15—C16 | 1.426 (4) |
C4—H4 | 0.9500 | C15—C17 | 1.504 (4) |
C5—C6 | 1.382 (4) | C17—H17A | 0.9900 |
C5—H5 | 0.9500 | C17—H17B | 0.9900 |
N1—Pd1—N2 | 89.52 (8) | N1—C7—C2 | 113.8 (2) |
N1—Pd1—Cl2 | 177.58 (6) | N2—C8—C9 | 123.5 (2) |
N2—Pd1—Cl2 | 89.94 (6) | N2—C8—H8 | 118.3 |
N1—Pd1—Cl1 | 88.04 (6) | C9—C8—H8 | 118.3 |
N2—Pd1—Cl1 | 173.08 (6) | C10—C9—C8 | 118.9 (2) |
Cl2—Pd1—Cl1 | 92.76 (3) | C10—C9—H9 | 120.6 |
C1—S1—C2 | 89.87 (12) | C8—C9—H9 | 120.6 |
C1—S2—C17 | 102.92 (12) | C9—C10—C11 | 119.6 (2) |
C1—N1—C7 | 112.2 (2) | C9—C10—H10 | 120.2 |
C1—N1—Pd1 | 124.55 (18) | C11—C10—H10 | 120.2 |
C7—N1—Pd1 | 122.60 (16) | C16—C11—C12 | 120.4 (2) |
C8—N2—C16 | 119.6 (2) | C16—C11—C10 | 119.3 (2) |
C8—N2—Pd1 | 112.45 (17) | C12—C11—C10 | 120.2 (2) |
C16—N2—Pd1 | 126.94 (16) | C13—C12—C11 | 119.6 (3) |
N1—C1—S1 | 114.69 (19) | C13—C12—H12 | 120.2 |
N1—C1—S2 | 128.2 (2) | C11—C12—H12 | 120.2 |
S1—C1—S2 | 117.10 (15) | C12—C13—C14 | 119.9 (3) |
C3—C2—C7 | 121.4 (2) | C12—C13—H13 | 120.1 |
C3—C2—S1 | 129.2 (2) | C14—C13—H13 | 120.1 |
C7—C2—S1 | 109.41 (19) | C15—C14—C13 | 122.9 (3) |
C4—C3—C2 | 117.7 (3) | C15—C14—H14 | 118.6 |
C4—C3—H3 | 121.1 | C13—C14—H14 | 118.6 |
C2—C3—H3 | 121.1 | C14—C15—C16 | 118.2 (2) |
C3—C4—C5 | 121.0 (3) | C14—C15—C17 | 117.4 (2) |
C3—C4—H4 | 119.5 | C16—C15—C17 | 124.3 (2) |
C5—C4—H4 | 119.5 | N2—C16—C11 | 119.0 (2) |
C6—C5—C4 | 121.3 (3) | N2—C16—C15 | 122.0 (2) |
C6—C5—H5 | 119.3 | C11—C16—C15 | 118.9 (2) |
C4—C5—H5 | 119.3 | C15—C17—S2 | 114.33 (18) |
C5—C6—C7 | 118.1 (3) | C15—C17—H17A | 108.7 |
C5—C6—H6 | 120.9 | S2—C17—H17A | 108.7 |
C7—C6—H6 | 120.9 | C15—C17—H17B | 108.7 |
C6—C7—N1 | 125.7 (2) | S2—C17—H17B | 108.7 |
C6—C7—C2 | 120.4 (2) | H17A—C17—H17B | 107.6 |
N2—Pd1—N1—C1 | 95.8 (2) | S1—C2—C7—C6 | −179.2 (2) |
Cl1—Pd1—N1—C1 | −90.7 (2) | C3—C2—C7—N1 | 178.0 (2) |
N2—Pd1—N1—C7 | −94.34 (19) | S1—C2—C7—N1 | −1.4 (3) |
Cl1—Pd1—N1—C7 | 79.18 (19) | C16—N2—C8—C9 | 2.5 (4) |
N1—Pd1—N2—C8 | 114.82 (18) | Pd1—N2—C8—C9 | −166.5 (2) |
Cl2—Pd1—N2—C8 | −67.54 (17) | N2—C8—C9—C10 | 0.3 (4) |
Cl2—Pd1—N2—C16 | 124.42 (19) | C8—C9—C10—C11 | −1.0 (4) |
Cl1—Pd1—N2—C16 | −122.5 (4) | C9—C10—C11—C16 | −0.9 (4) |
C7—N1—C1—S1 | −1.0 (3) | C9—C10—C11—C12 | −179.2 (2) |
Pd1—N1—C1—S1 | 169.75 (12) | C16—C11—C12—C13 | −0.4 (4) |
C7—N1—C1—S2 | −178.38 (19) | C10—C11—C12—C13 | 177.8 (2) |
Pd1—N1—C1—S2 | −7.6 (3) | C11—C12—C13—C14 | −2.3 (4) |
C2—S1—C1—N1 | 0.2 (2) | C12—C13—C14—C15 | 2.0 (4) |
C2—S1—C1—S2 | 177.87 (16) | C13—C14—C15—C16 | 1.0 (4) |
C17—S2—C1—N1 | −33.4 (3) | C13—C14—C15—C17 | −175.0 (3) |
C17—S2—C1—S1 | 149.33 (15) | C8—N2—C16—C11 | −4.4 (3) |
C1—S1—C2—C3 | −178.6 (3) | Pd1—N2—C16—C11 | 162.83 (17) |
C1—S1—C2—C7 | 0.66 (19) | C8—N2—C16—C15 | 174.0 (2) |
C7—C2—C3—C4 | 0.3 (4) | Pd1—N2—C16—C15 | −18.7 (3) |
S1—C2—C3—C4 | 179.6 (2) | C12—C11—C16—N2 | −178.1 (2) |
C2—C3—C4—C5 | −0.8 (4) | C10—C11—C16—N2 | 3.7 (3) |
C3—C4—C5—C6 | 0.8 (5) | C12—C11—C16—C15 | 3.4 (4) |
C4—C5—C6—C7 | −0.4 (4) | C10—C11—C16—C15 | −174.9 (2) |
C5—C6—C7—N1 | −177.7 (2) | C14—C15—C16—N2 | 177.9 (2) |
C5—C6—C7—C2 | −0.1 (4) | C17—C15—C16—N2 | −6.4 (4) |
C1—N1—C7—C6 | 179.3 (2) | C14—C15—C16—C11 | −3.6 (4) |
Pd1—N1—C7—C6 | 8.3 (3) | C17—C15—C16—C11 | 172.1 (2) |
C1—N1—C7—C2 | 1.6 (3) | C14—C15—C17—S2 | −76.4 (3) |
Pd1—N1—C7—C2 | −169.43 (17) | C16—C15—C17—S2 | 107.9 (2) |
C3—C2—C7—C6 | 0.1 (4) | C1—S2—C17—C15 | −55.5 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
C17—H17b···Cl2i | 0.99 | 2.75 | 3.667 (3) | 154 |
C10—H10···Cl1ii | 0.95 | 2.71 | 3.466 (3) | 137 |
C9—H9···Cl1iii | 0.95 | 2.94 | 3.658 (3) | 133 |
C8—H8···Cl2iii | 0.95 | 2.84 | 3.575 (3) | 135 |
C6—H6···Cl2iii | 0.95 | 2.73 | 3.571 (3) | 148 |
C3—H3···Cl1iv | 0.95 | 2.92 | 3.644 (3) | 134 |
Symmetry codes: (i) −x+2, y−1/2, −z+3/2; (ii) x, −y+1/2, z−1/2; (iii) −x+2, −y+1, −z+1; (iv) −x+1, −y+1, −z+1. |
Experimental details
Crystal data | |
Chemical formula | [Pd(C17H12N2S2)Cl2] |
Mr | 485.71 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 193 |
a, b, c (Å) | 12.417 (3), 10.152 (3), 14.541 (5) |
β (°) | 109.492 (5) |
V (Å3) | 1728.0 (8) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.63 |
Crystal size (mm) | 0.46 × 0.35 × 0.23 |
Data collection | |
Diffractometer | Rigaku Mercury diffractometer |
Absorption correction | Multi-scan (Jacobson, 1998) |
Tmin, Tmax | 0.522, 0.706 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 16474, 3157, 3034 |
Rint | 0.023 |
(sin θ/λ)max (Å−1) | 0.602 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.059, 1.11 |
No. of reflections | 3157 |
No. of parameters | 218 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.55, −0.56 |
Computer programs: CrystalClear (Molecular Structure Corporation, 2000; Rigaku Corporation, 1999 ), CrystalClear, CrystalStructure (Rigaku & Rigaku/MSC, 2003), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), SHELXTL (Bruker, 1998), SHELXTL.
Pd1—N1 | 2.035 (2) | Pd1—Cl2 | 2.2971 (8) |
Pd1—N2 | 2.045 (2) | Pd1—Cl1 | 2.3007 (8) |
N1—Pd1—N2 | 89.52 (8) | N1—Pd1—Cl1 | 88.04 (6) |
N1—Pd1—Cl2 | 177.58 (6) | N2—Pd1—Cl1 | 173.08 (6) |
N2—Pd1—Cl2 | 89.94 (6) | Cl2—Pd1—Cl1 | 92.76 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
C17—H17b···Cl2i | 0.99 | 2.75 | 3.667 (3) | 154.4 |
C10—H10···Cl1ii | 0.95 | 2.71 | 3.466 (3) | 137.2 |
C9—H9···Cl1iii | 0.95 | 2.94 | 3.658 (3) | 133.4 |
C8—H8···Cl2iii | 0.95 | 2.84 | 3.575 (3) | 134.8 |
C6—H6···Cl2iii | 0.95 | 2.73 | 3.571 (3) | 148.0 |
C3—H3···Cl1iv | 0.95 | 2.92 | 3.644 (3) | 134.4 |
Symmetry codes: (i) −x+2, y−1/2, −z+3/2; (ii) x, −y+1/2, z−1/2; (iii) −x+2, −y+1, −z+1; (iv) −x+1, −y+1, −z+1. |
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Square planar metal complexes have important applications in catalytic and bioinorganic systems (Fiallo & Garnier-Suillerot, 1986; Grundemann et al., 2001; Trost et al., 1995); for example, platinum(II) and palladium(II) complexes exhibit antitumour activity (Hay, 1987). The present study details the structure of a palladium dichloride adduct of a heterocyclic thioether ligand. A number of metal complexes of such ligands have been reported (Berry & Bebout, 2005; Song et al., 2003; Zou et al., 2004). The ligand used in this study is 8-(2-benzothiazolylsulfanylmethyl)quinoline.
The title PdCl2 adduct, (I), is a mononuclear compound (Fig. 1), and the Pd exists in a square planar geometry that is made up of two Cl atoms and the two N atoms of the ligand. The quinoline and benzothiazole rings of the ligand are twisted by 96.5 (1)°; the Pd lies 0.0387 (1) Å from the square plane. The bond distances are within the ranges expected for square planar palladium (Al-Mandhary et al., 2003; Buffin et al., 2003; Kita et al., 2002). The molecular packing in (I) is influenced by weak intermolecular C—H···Cl hydrogen bonds (Fig. 2 and Table 2).