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The title complex, [PdCl2(C14H10N2S)2], crystallizes with two half-mol­ecules in the asymmetric unit which have significantly different conformations of the aromatic rings of the coordin­ated ligands. The molecules are centrosymmetric.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045703/at2144sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045703/at2144Isup2.hkl
Contains datablock I

CCDC reference: 629403

Key indicators

  • Single-crystal X-ray study
  • T = 168 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.031
  • wR factor = 0.078
  • Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd1 - N3 .. 5.07 su PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. S1 .. 3.30 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 N3 -PD1 -N3 -C2 7.00 0.00 2.565 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 12 N3 -PD1 -N3 -N4 11.00 0.00 2.565 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 19 N3' -PD2 -N3' -C2' 17.00 0.00 2.666 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22 N3' -PD2 -N3' -N4' 1.00 0.00 2.666 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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Dichlorobis(2,5-diphenyl-1,3,4-thiadiazole-κN3)palladium top
Crystal data top
[PdCl2(C14H10N2S)2]Z = 2
Mr = 653.90F(000) = 656
Triclinic, P1Dx = 1.617 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.228 (2) ÅCell parameters from 5726 reflections
b = 10.599 (3) Åθ = 2.6–26.0°
c = 14.095 (3) ŵ = 1.07 mm1
α = 86.469 (5)°T = 168 K
β = 86.684 (7)°Plate, yellow
γ = 61.745 (4)°0.45 × 0.25 × 0.06 mm
V = 1342.7 (5) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
4579 independent reflections
Radiation source: fine-focus sealed tube3417 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
Detector resolution: 8.192 pixels mm-1θmax = 25.1°, θmin = 2.2°
φ and ω scansh = 1211
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
k = 1212
Tmin = 0.776, Tmax = 0.938l = 1616
14799 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.078H-atom parameters constrained
S = 0.96 w = 1/[σ2(Fo2) + (0.0462P)2]
where P = (Fo2 + 2Fc2)/3
4579 reflections(Δ/σ)max < 0.001
337 parametersΔρmax = 0.70 e Å3
0 restraintsΔρmin = 0.87 e Å3
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
xyzUiso*/Ueq
Pd10.00000.50000.00000.02479 (11)
Pd20.50000.50000.50000.03150 (12)
Cl10.07701 (10)0.33850 (9)0.06163 (6)0.0357 (2)
Cl20.45586 (11)0.32029 (10)0.45153 (6)0.0437 (2)
S10.31597 (11)0.35341 (10)0.24105 (7)0.0381 (2)
S1'0.05842 (10)0.82253 (10)0.38350 (7)0.0344 (2)
C20.1492 (4)0.4477 (3)0.1874 (2)0.0270 (8)
C2'0.2458 (4)0.7045 (3)0.3757 (2)0.0283 (8)
N30.1600 (3)0.4237 (3)0.09600 (19)0.0275 (6)
N3'0.2977 (3)0.6478 (3)0.4602 (2)0.0336 (7)
N40.2997 (3)0.3287 (3)0.0637 (2)0.0302 (7)
N4'0.1955 (3)0.6948 (3)0.5353 (2)0.0369 (7)
C50.3928 (4)0.2834 (3)0.1328 (2)0.0287 (8)
C5'0.0636 (4)0.7875 (3)0.5054 (2)0.0308 (8)
C210.0147 (4)0.5438 (4)0.2408 (2)0.0300 (8)
C21'0.3304 (4)0.6720 (3)0.2855 (2)0.0286 (8)
C220.0029 (5)0.5122 (4)0.3370 (3)0.0421 (10)
H220.07260.42920.36740.051*
C22'0.2570 (4)0.7021 (4)0.1996 (3)0.0361 (9)
H22'0.15160.74840.20040.043*
C230.1303 (5)0.6016 (5)0.3880 (3)0.0511 (11)
H230.14310.57820.45280.061*
C23'0.3353 (5)0.6657 (4)0.1140 (3)0.0441 (10)
H23'0.28410.68590.05630.053*
C240.2378 (5)0.7236 (5)0.3454 (3)0.0507 (11)
H240.32480.78440.38100.061*
C24'0.4879 (5)0.5999 (4)0.1125 (3)0.0435 (10)
H24'0.54180.57310.05350.052*
C250.2208 (4)0.7586 (4)0.2514 (3)0.0457 (10)
H250.29480.84440.22260.055*
C25'0.5630 (5)0.5726 (4)0.1944 (3)0.0408 (9)
H25'0.66840.52890.19220.049*
C260.0953 (4)0.6683 (4)0.1988 (3)0.0352 (9)
H260.08440.69180.13370.042*
C26'0.4852 (4)0.6088 (4)0.2812 (2)0.0347 (9)
H26'0.53780.59040.33810.042*
C510.5519 (4)0.1822 (4)0.1196 (3)0.0345 (9)
C51'0.0656 (4)0.8551 (3)0.5712 (3)0.0316 (8)
C520.6000 (4)0.0962 (4)0.0420 (3)0.0465 (10)
H520.52970.10140.00130.056*
C52'0.2052 (4)0.9498 (4)0.5394 (3)0.0413 (10)
H52'0.22050.96990.47310.050*
C530.7504 (5)0.0020 (5)0.0261 (4)0.0613 (13)
H530.78200.05750.02710.074*
C53'0.3225 (4)1.0153 (4)0.6039 (3)0.0505 (11)
H53'0.41821.08050.58160.061*
C540.8511 (5)0.0042 (5)0.0873 (4)0.0602 (13)
H540.95360.06760.07600.072*
C54'0.3017 (5)0.9868 (4)0.7003 (3)0.0492 (11)
H54'0.38271.03200.74430.059*
C550.8071 (5)0.0798 (5)0.1650 (4)0.0627 (14)
H550.87930.07440.20690.075*
C55'0.1620 (5)0.8920 (4)0.7322 (3)0.0436 (10)
H55'0.14740.87230.79850.052*
C560.6557 (5)0.1741 (4)0.1832 (4)0.0542 (12)
H560.62470.23110.23760.065*
C56'0.0447 (4)0.8262 (4)0.6693 (3)0.0354 (9)
H56'0.05070.76100.69200.042*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd10.0232 (2)0.0287 (2)0.02185 (19)0.01170 (17)0.00288 (16)0.00040 (16)
Pd20.0268 (2)0.0368 (2)0.0219 (2)0.00792 (18)0.00040 (17)0.00105 (17)
Cl10.0355 (5)0.0392 (5)0.0375 (5)0.0222 (4)0.0057 (4)0.0067 (4)
Cl20.0502 (6)0.0470 (6)0.0318 (5)0.0209 (5)0.0071 (5)0.0001 (4)
S10.0431 (6)0.0329 (5)0.0366 (5)0.0155 (5)0.0111 (5)0.0005 (4)
S1'0.0315 (5)0.0346 (5)0.0360 (5)0.0147 (4)0.0039 (4)0.0014 (4)
C20.035 (2)0.0226 (17)0.0272 (18)0.0163 (16)0.0041 (16)0.0001 (15)
C2'0.0278 (19)0.0264 (18)0.0338 (19)0.0152 (16)0.0060 (16)0.0029 (15)
N30.0282 (16)0.0258 (15)0.0293 (15)0.0133 (13)0.0017 (14)0.0005 (13)
N3'0.0275 (17)0.0384 (17)0.0304 (16)0.0122 (14)0.0035 (14)0.0031 (14)
N40.0261 (17)0.0328 (16)0.0318 (16)0.0139 (14)0.0036 (14)0.0007 (13)
N4'0.0324 (18)0.0400 (18)0.0317 (17)0.0121 (15)0.0029 (15)0.0018 (14)
C50.033 (2)0.0231 (18)0.0324 (19)0.0148 (16)0.0063 (17)0.0022 (15)
C5'0.033 (2)0.0273 (19)0.0327 (19)0.0148 (17)0.0022 (17)0.0001 (16)
C210.039 (2)0.0282 (18)0.0300 (18)0.0213 (17)0.0008 (17)0.0064 (16)
C21'0.036 (2)0.0280 (18)0.0269 (18)0.0199 (17)0.0006 (17)0.0007 (15)
C220.062 (3)0.038 (2)0.034 (2)0.029 (2)0.004 (2)0.0051 (18)
C22'0.039 (2)0.041 (2)0.038 (2)0.0261 (19)0.0093 (18)0.0054 (18)
C230.074 (3)0.057 (3)0.038 (2)0.045 (3)0.019 (2)0.012 (2)
C23'0.067 (3)0.061 (3)0.0243 (19)0.047 (2)0.009 (2)0.0078 (19)
C240.043 (3)0.063 (3)0.058 (3)0.035 (2)0.024 (2)0.028 (2)
C24'0.059 (3)0.055 (3)0.030 (2)0.038 (2)0.011 (2)0.0100 (19)
C250.031 (2)0.049 (2)0.057 (3)0.0183 (19)0.004 (2)0.012 (2)
C25'0.044 (2)0.045 (2)0.037 (2)0.025 (2)0.0107 (19)0.0053 (18)
C260.034 (2)0.040 (2)0.035 (2)0.0193 (18)0.0008 (18)0.0066 (17)
C26'0.038 (2)0.043 (2)0.0297 (19)0.0241 (19)0.0069 (18)0.0031 (17)
C510.026 (2)0.0278 (19)0.053 (2)0.0158 (16)0.0108 (19)0.0103 (18)
C51'0.029 (2)0.0238 (18)0.042 (2)0.0127 (16)0.0022 (18)0.0028 (16)
C520.037 (2)0.044 (2)0.049 (2)0.012 (2)0.003 (2)0.004 (2)
C52'0.037 (2)0.039 (2)0.044 (2)0.0148 (19)0.000 (2)0.0012 (19)
C530.053 (3)0.048 (3)0.060 (3)0.007 (2)0.009 (3)0.006 (2)
C53'0.029 (2)0.040 (2)0.070 (3)0.0064 (19)0.001 (2)0.002 (2)
C540.035 (3)0.044 (3)0.091 (4)0.012 (2)0.001 (3)0.018 (3)
C54'0.041 (3)0.039 (2)0.061 (3)0.016 (2)0.021 (2)0.008 (2)
C550.038 (3)0.051 (3)0.107 (4)0.027 (2)0.031 (3)0.020 (3)
C55'0.051 (3)0.036 (2)0.042 (2)0.020 (2)0.008 (2)0.0043 (19)
C560.045 (3)0.033 (2)0.087 (3)0.018 (2)0.027 (2)0.004 (2)
C56'0.034 (2)0.0283 (19)0.040 (2)0.0116 (17)0.0002 (19)0.0003 (17)
Geometric parameters (Å, º) top
Pd1—N3i2.008 (3)C23'—H23'0.9500
Pd1—N32.008 (3)C24—C251.379 (6)
Pd1—Cl12.3064 (9)C24—H240.9500
Pd1—Cl1i2.3064 (9)C24'—C25'1.363 (5)
Pd2—N3'ii2.002 (3)C24'—H24'0.9500
Pd2—N3'2.002 (3)C25—C261.388 (5)
Pd2—Cl22.3042 (10)C25—H250.9500
Pd2—Cl2ii2.3042 (10)C25'—C26'1.391 (5)
S1—C21.710 (3)C25'—H25'0.9500
S1—C51.716 (4)C26—H260.9500
S1'—C2'1.724 (4)C26'—H26'0.9500
S1'—C5'1.734 (3)C51—C521.381 (5)
C2—N31.317 (4)C51—C561.397 (5)
C2—C211.464 (5)C51'—C52'1.381 (5)
C2'—N3'1.320 (4)C51'—C56'1.404 (5)
C2'—C21'1.459 (5)C52—C531.395 (6)
N3—N41.371 (4)C52—H520.9500
N3'—N4'1.381 (4)C52'—C53'1.383 (6)
N4—C51.305 (4)C52'—H52'0.9500
N4'—C5'1.312 (4)C53—C541.357 (6)
C5—C511.473 (5)C53—H530.9500
C5'—C51'1.471 (5)C53'—C54'1.380 (6)
C21—C261.389 (5)C53'—H53'0.9500
C21—C221.399 (5)C54—C551.370 (7)
C21'—C26'1.396 (5)C54—H540.9500
C21'—C22'1.401 (5)C54'—C55'1.384 (5)
C22—C231.385 (6)C54'—H54'0.9500
C22—H220.9500C55—C561.409 (6)
C22'—C23'1.378 (5)C55—H550.9500
C22'—H22'0.9500C55'—C56'1.368 (5)
C23—C241.370 (6)C55'—H55'0.9500
C23—H230.9500C56—H560.9500
C23'—C24'1.375 (5)C56'—H56'0.9500
N3i—Pd1—N3180.00 (11)C23—C24—H24119.8
N3i—Pd1—Cl190.98 (8)C25—C24—H24119.8
N3—Pd1—Cl189.02 (8)C25'—C24'—C23'120.9 (4)
N3i—Pd1—Cl1i89.02 (8)C25'—C24'—H24'119.5
N3—Pd1—Cl1i90.98 (8)C23'—C24'—H24'119.5
Cl1—Pd1—Cl1i180.00 (5)C24—C25—C26119.8 (4)
N3'ii—Pd2—N3'180.000 (1)C24—C25—H25120.1
N3'ii—Pd2—Cl289.51 (9)C26—C25—H25120.1
N3'—Pd2—Cl290.49 (9)C24'—C25'—C26'119.9 (4)
N3'ii—Pd2—Cl2ii90.49 (9)C24'—C25'—H25'120.0
N3'—Pd2—Cl2ii89.51 (9)C26'—C25'—H25'120.0
Cl2—Pd2—Cl2ii180.000 (19)C25—C26—C21120.5 (4)
C2—S1—C588.06 (16)C25—C26—H26119.7
C2'—S1'—C5'88.66 (17)C21—C26—H26119.7
N3—C2—C21126.5 (3)C25'—C26'—C21'120.6 (3)
N3—C2—S1112.0 (3)C25'—C26'—H26'119.7
C21—C2—S1121.5 (2)C21'—C26'—H26'119.7
N3'—C2'—C21'126.2 (3)C52—C51—C56119.3 (4)
N3'—C2'—S1'111.1 (3)C52—C51—C5119.6 (3)
C21'—C2'—S1'122.7 (2)C56—C51—C5121.1 (4)
C2—N3—N4114.7 (3)C52'—C51'—C56'119.4 (4)
C2—N3—Pd1129.1 (2)C52'—C51'—C5'121.8 (3)
N4—N3—Pd1116.2 (2)C56'—C51'—C5'118.7 (3)
C2'—N3'—N4'115.6 (3)C51—C52—C53121.0 (4)
C2'—N3'—Pd2131.5 (2)C51—C52—H52119.5
N4'—N3'—Pd2113.0 (2)C53—C52—H52119.5
C5—N4—N3110.7 (3)C53'—C52'—C51'120.0 (4)
C5'—N4'—N3'110.8 (3)C53'—C52'—H52'120.0
N4—C5—C51123.2 (3)C51'—C52'—H52'120.0
N4—C5—S1114.6 (3)C54—C53—C52119.6 (5)
C51—C5—S1122.1 (3)C54—C53—H53120.2
N4'—C5'—C51'122.0 (3)C52—C53—H53120.2
N4'—C5'—S1'113.8 (3)C52'—C53'—C54'120.6 (4)
C51'—C5'—S1'124.2 (3)C52'—C53'—H53'119.7
C26—C21—C22118.7 (4)C54'—C53'—H53'119.7
C26—C21—C2121.7 (3)C53—C54—C55120.9 (4)
C22—C21—C2119.6 (3)C53—C54—H54119.5
C26'—C21'—C22'117.8 (3)C55—C54—H54119.5
C26'—C21'—C2'122.0 (3)C53'—C54'—C55'119.5 (4)
C22'—C21'—C2'120.2 (3)C53'—C54'—H54'120.3
C23—C22—C21120.1 (4)C55'—C54'—H54'120.3
C23—C22—H22119.9C54—C55—C56120.5 (4)
C21—C22—H22119.9C54—C55—H55119.8
C23'—C22'—C21'121.1 (4)C56—C55—H55119.8
C23'—C22'—H22'119.4C56'—C55'—C54'120.7 (4)
C21'—C22'—H22'119.4C56'—C55'—H55'119.6
C24—C23—C22120.3 (4)C54'—C55'—H55'119.6
C24—C23—H23119.8C51—C56—C55118.7 (4)
C22—C23—H23119.8C51—C56—H56120.6
C24'—C23'—C22'119.6 (3)C55—C56—H56120.6
C24'—C23'—H23'120.2C55'—C56'—C51'119.9 (3)
C22'—C23'—H23'120.2C55'—C56'—H56'120.1
C23—C24—C25120.4 (4)C51'—C56'—H56'120.1
C5—S1—C2—N30.6 (3)N3'—C2'—C21'—C22'159.6 (3)
C5—S1—C2—C21179.6 (3)S1'—C2'—C21'—C22'18.6 (4)
C5'—S1'—C2'—N3'0.7 (3)C26—C21—C22—C232.1 (5)
C5'—S1'—C2'—C21'179.2 (3)C2—C21—C22—C23179.4 (3)
C21—C2—N3—N4179.8 (3)C26'—C21'—C22'—C23'2.4 (5)
S1—C2—N3—N40.8 (3)C2'—C21'—C22'—C23'176.7 (3)
C21—C2—N3—Pd13.2 (5)C21—C22—C23—C241.9 (6)
S1—C2—N3—Pd1177.82 (15)C21'—C22'—C23'—C24'0.6 (5)
N3i—Pd1—N3—C269 (100)C22—C23—C24—C250.1 (6)
Cl1—Pd1—N3—C276.6 (3)C22'—C23'—C24'—C25'1.3 (6)
Cl1i—Pd1—N3—C2103.4 (3)C23—C24—C25—C261.3 (6)
N3i—Pd1—N3—N4114 (100)C23'—C24'—C25'—C26'1.3 (6)
Cl1—Pd1—N3—N4100.4 (2)C24—C25—C26—C211.1 (5)
Cl1i—Pd1—N3—N479.6 (2)C22—C21—C26—C250.6 (5)
C21'—C2'—N3'—N4'179.5 (3)C2—C21—C26—C25179.1 (3)
S1'—C2'—N3'—N4'1.1 (4)C24'—C25'—C26'—C21'0.5 (5)
C21'—C2'—N3'—Pd21.1 (5)C22'—C21'—C26'—C25'2.3 (5)
S1'—C2'—N3'—Pd2177.24 (18)C2'—C21'—C26'—C25'176.8 (3)
N3'ii—Pd2—N3'—C2'173 (100)N4—C5—C51—C5220.9 (5)
Cl2—Pd2—N3'—C2'78.8 (3)S1—C5—C51—C52160.2 (3)
Cl2ii—Pd2—N3'—C2'101.2 (3)N4—C5—C51—C56157.5 (3)
N3'ii—Pd2—N3'—N4'9 (100)S1—C5—C51—C5621.4 (5)
Cl2—Pd2—N3'—N4'99.6 (2)N4'—C5'—C51'—C52'178.3 (3)
Cl2ii—Pd2—N3'—N4'80.4 (2)S1'—C5'—C51'—C52'2.5 (5)
C2—N3—N4—C50.6 (4)N4'—C5'—C51'—C56'4.1 (5)
Pd1—N3—N4—C5178.0 (2)S1'—C5'—C51'—C56'175.1 (3)
C2'—N3'—N4'—C5'1.0 (4)C56—C51—C52—C530.1 (6)
Pd2—N3'—N4'—C5'177.7 (2)C5—C51—C52—C53178.3 (3)
N3—N4—C5—C51178.9 (3)C56'—C51'—C52'—C53'0.2 (5)
N3—N4—C5—S10.1 (3)C5'—C51'—C52'—C53'177.4 (3)
C2—S1—C5—N40.3 (3)C51—C52—C53—C540.8 (6)
C2—S1—C5—C51179.2 (3)C51'—C52'—C53'—C54'0.1 (6)
N3'—N4'—C5'—C51'179.7 (3)C52—C53—C54—C550.7 (7)
N3'—N4'—C5'—S1'0.4 (4)C52'—C53'—C54'—C55'0.1 (6)
C2'—S1'—C5'—N4'0.2 (3)C53—C54—C55—C560.3 (7)
C2'—S1'—C5'—C51'179.1 (3)C53'—C54'—C55'—C56'0.1 (6)
N3—C2—C21—C2632.0 (5)C52—C51—C56—C551.1 (6)
S1—C2—C21—C26146.9 (3)C5—C51—C56—C55177.3 (3)
N3—C2—C21—C22149.5 (3)C54—C55—C56—C511.2 (6)
S1—C2—C21—C2231.6 (4)C54'—C55'—C56'—C51'0.2 (5)
N3'—C2'—C21'—C26'19.4 (5)C52'—C51'—C56'—C55'0.2 (5)
S1'—C2'—C21'—C26'162.4 (3)C5'—C51'—C56'—C55'177.5 (3)
Symmetry codes: (i) x, y+1, z; (ii) x+1, y+1, z+1.
 

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