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The monomeric title compound, [Pt(C12H22O2PS2)2], has the Pt atom located on a centre of inversion and existing within an S4 square-planar geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804025280/ng6051sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804025280/ng6051Isup2.hkl
Contains datablock I

CCDC reference: 255421

Key indicators

  • Single-crystal X-ray study
  • T = 223 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.034
  • wR factor = 0.085
  • Data-to-parameter ratio = 28.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 4.17 PLAT230_ALERT_2_B Hirshfeld Test Diff for C10 - C11 .. 7.99 su
Alert level C PLAT213_ALERT_2_C Atom C10 has ADP max/min Ratio ............. 3.10 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.65 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pt - S1 .. 5.16 su PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for S1 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C4 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Pt PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C7 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 9 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 10 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 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis(O,O'-dicyclohexyl dithiophosphato-κ2S,S')platinum(II) top
Crystal data top
[Pt(C12H22O2PS2)2]F(000) = 784
Mr = 781.86Dx = 1.690 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ynCell parameters from 4456 reflections
a = 11.876 (4) Åθ = 2.4–28.4°
b = 9.379 (3) ŵ = 4.97 mm1
c = 13.889 (5) ÅT = 223 K
β = 96.573 (7)°Block, orange
V = 1536.9 (9) Å30.31 × 0.21 × 0.10 mm
Z = 2
Data collection top
Bruker AXS SMART CCD
diffractometer
4512 independent reflections
Radiation source: fine-focus sealed tube3533 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.038
ω scansθmax = 30.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 816
Tmin = 0.284, Tmax = 0.608k = 1312
12430 measured reflectionsl = 1919
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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0434P)2]
where P = (Fo2 + 2Fc2)/3
4512 reflections(Δ/σ)max < 0.001
160 parametersΔρmax = 2.17 e Å3
0 restraintsΔρmin = 0.52 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
Pt0.00000.00000.00000.03287 (7)
S10.04422 (8)0.20578 (10)0.08143 (7)0.0531 (3)
S20.19050 (9)0.00546 (8)0.06072 (9)0.0486 (2)
P10.20589 (7)0.16918 (9)0.03013 (6)0.0405 (2)
O10.2709 (2)0.3013 (3)0.01567 (17)0.0484 (6)
O20.2862 (2)0.1409 (2)0.10893 (17)0.0509 (6)
C10.2330 (3)0.3765 (4)0.0987 (3)0.0477 (9)
H10.16190.33350.11580.057*
C20.2128 (6)0.5299 (6)0.0689 (5)0.0750 (16)
H2A0.15870.53400.01010.090*
H2B0.18000.58140.12040.090*
C30.3234 (5)0.6006 (5)0.0499 (4)0.0832 (15)
H3A0.30940.70190.03570.100*
H3B0.35050.55680.00730.100*
C40.4131 (6)0.5874 (7)0.1338 (5)0.098 (2)
H4A0.38980.63920.18950.117*
H4B0.48370.62970.11710.117*
C50.4323 (5)0.4343 (8)0.1598 (4)0.0816 (16)
H5A0.46260.38510.10610.098*
H5B0.48880.42760.21680.098*
C60.3243 (4)0.3611 (5)0.1813 (3)0.0634 (11)
H6A0.29880.40260.23970.076*
H6B0.33950.25960.19360.076*
C70.2813 (4)0.0109 (3)0.1689 (4)0.0483 (10)
H70.21230.04450.16010.058*
C80.2778 (4)0.0588 (6)0.2702 (3)0.0715 (14)
H8A0.26860.02400.31340.086*
H8B0.21240.12170.28600.086*
C90.3870 (6)0.1389 (6)0.2867 (3)0.095 (2)
H9A0.38790.15680.35610.115*
H9B0.38880.23120.25340.115*
C100.4919 (6)0.0511 (7)0.2481 (7)0.126 (3)
H10A0.56000.10900.25160.151*
H10B0.49710.03250.28970.151*
C110.4888 (6)0.0034 (5)0.1478 (8)0.096 (3)
H11A0.55390.05870.12880.115*
H11B0.49470.08640.10460.115*
C120.3839 (4)0.0741 (5)0.1366 (4)0.0768 (15)
H12A0.38310.10000.06830.092*
H12B0.38230.16250.17440.092*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt0.02553 (9)0.03805 (10)0.03528 (11)0.00659 (6)0.00459 (6)0.00669 (7)
S10.0438 (5)0.0534 (5)0.0603 (6)0.0141 (4)0.0019 (4)0.0236 (4)
S20.0286 (4)0.0628 (6)0.0532 (6)0.0096 (3)0.0004 (4)0.0182 (4)
P10.0362 (5)0.0467 (5)0.0401 (5)0.0158 (4)0.0105 (4)0.0027 (4)
O10.0449 (14)0.0565 (14)0.0475 (14)0.0210 (11)0.0216 (11)0.0203 (11)
O20.0586 (16)0.0484 (14)0.0499 (14)0.0260 (11)0.0250 (12)0.0196 (11)
C10.049 (2)0.058 (2)0.0393 (19)0.0048 (17)0.0215 (16)0.0114 (16)
C20.080 (4)0.079 (3)0.067 (3)0.035 (3)0.012 (3)0.002 (3)
C30.129 (5)0.039 (2)0.086 (4)0.005 (3)0.031 (3)0.008 (2)
C40.118 (5)0.087 (4)0.091 (4)0.051 (4)0.026 (4)0.041 (3)
C50.070 (4)0.108 (4)0.061 (3)0.008 (3)0.018 (3)0.008 (3)
C60.083 (3)0.071 (3)0.036 (2)0.008 (2)0.005 (2)0.0013 (18)
C70.048 (2)0.041 (2)0.057 (2)0.0178 (14)0.0083 (18)0.0188 (15)
C80.084 (4)0.073 (3)0.052 (3)0.012 (3)0.016 (2)0.027 (2)
C90.173 (6)0.076 (3)0.044 (3)0.046 (4)0.038 (3)0.014 (2)
C100.086 (5)0.087 (4)0.225 (9)0.040 (4)0.103 (6)0.093 (5)
C110.041 (3)0.082 (4)0.161 (9)0.014 (2)0.003 (4)0.032 (4)
C120.084 (4)0.040 (2)0.100 (4)0.000 (2)0.017 (3)0.005 (2)
Geometric parameters (Å, º) top
Pt—S2i2.3228 (12)C5—C61.514 (7)
Pt—S1i2.3271 (10)C5—H5A0.9800
Pt—S12.3271 (10)C5—H5B0.9800
Pt—S22.3228 (12)C6—H6A0.9800
S1—P11.9997 (14)C6—H6B0.9800
S2—P12.0090 (13)C7—C81.473 (7)
P1—O11.557 (2)C7—C121.482 (6)
P1—O21.555 (3)C7—H70.9900
O1—C11.466 (4)C8—C91.538 (7)
O2—C71.475 (4)C8—H8A0.9800
C1—C61.493 (5)C8—H8B0.9800
C1—C21.508 (6)C9—C101.538 (9)
C1—H10.9900C9—H9A0.9800
C2—C31.522 (8)C9—H9B0.9800
C2—H2A0.9800C10—C111.468 (13)
C2—H2B0.9800C10—H10A0.9800
C3—C41.491 (7)C10—H10B0.9800
C3—H3A0.9800C11—C121.466 (8)
C3—H3B0.9800C11—H11A0.9800
C4—C51.492 (10)C11—H11B0.9800
C4—H4A0.9800C12—H12A0.9800
C4—H4B0.9800C12—H12B0.9800
S2i—Pt—S2180C6—C5—H5B109.2
S2i—Pt—S1i83.89 (3)H5A—C5—H5B107.9
S2—Pt—S1i96.11 (3)C1—C6—C5111.2 (4)
S1i—Pt—S1180C1—C6—H6A109.4
S1—Pt—S283.89 (3)C5—C6—H6A109.4
S1—Pt—S2i96.11 (3)C1—C6—H6B109.4
Pt—S1—P186.87 (4)C5—C6—H6B109.4
Pt—S2—P186.77 (4)H6A—C6—H6B108.0
S1—P1—S2101.67 (5)O2—C7—C8106.4 (3)
S1—P1—O1114.85 (11)O2—C7—C12107.2 (3)
S1—P1—O2114.83 (11)C8—C7—C12112.7 (4)
S2—P1—O1115.35 (11)O2—C7—H7110.1
S2—P1—O2114.78 (12)C8—C7—H7110.1
O1—P1—O296.17 (12)C12—C7—H7110.1
P1—O1—C1121.5 (2)C7—C8—C9111.1 (4)
P1—O2—C7123.4 (2)C7—C8—H8A109.4
O1—C1—C6107.2 (3)C9—C8—H8A109.4
O1—C1—C2107.3 (4)C7—C8—H8B109.4
C6—C1—C2112.5 (4)C9—C8—H8B109.4
O1—C1—H1109.9H8A—C8—H8B108.0
C6—C1—H1109.9C8—C9—C10110.5 (4)
C2—C1—H1109.9C8—C9—H9A109.6
C1—C2—C3110.4 (4)C10—C9—H9A109.6
C1—C2—H2A109.6C8—C9—H9B109.6
C3—C2—H2A109.6C10—C9—H9B109.6
C1—C2—H2B109.6H9A—C9—H9B108.1
C3—C2—H2B109.6C11—C10—C9112.7 (4)
H2A—C2—H2B108.1C11—C10—H10A109.0
C4—C3—C2112.4 (5)C9—C10—H10A109.0
C4—C3—H3A109.1C11—C10—H10B109.0
C2—C3—H3A109.1C9—C10—H10B109.0
C4—C3—H3B109.1H10A—C10—H10B107.8
C2—C3—H3B109.1C10—C11—C12111.4 (6)
H3A—C3—H3B107.9C10—C11—H11A109.3
C5—C4—C3110.2 (4)C12—C11—H11A109.3
C5—C4—H4A109.6C10—C11—H11B109.3
C3—C4—H4A109.6C12—C11—H11B109.3
C5—C4—H4B109.6H11A—C11—H11B108.0
C3—C4—H4B109.6C7—C12—C11112.3 (4)
H4A—C4—H4B108.1C7—C12—H12A109.1
C4—C5—C6112.0 (4)C11—C12—H12A109.1
C4—C5—H5A109.2C7—C12—H12B109.1
C6—C5—H5A109.2C11—C12—H12B109.1
C4—C5—H5B109.2H12A—C12—H12B107.9
Symmetry code: (i) x, y, z.
 

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