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The title compound, [Pt(C7H7O)2(C8H12)], is a precursor to aryl PtII complexes containing N or P ligands, which are currently being investigated due to their possible role in C—H and C—C bond formation. The coordination geometry around the Pt atom is square planar, while the coordinated cyclo­octa-1,5-diene ligand adopts a twist-boat conformation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806019441/ez2003sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806019441/ez2003Isup2.hkl
Contains datablock I

CCDC reference: 610760

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.024
  • wR factor = 0.055
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

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Alert level C PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1999); cell refinement: DIRAX/LSQ (Duisenberg et al., 2000); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

[(1,2,5,6-η)-Cycloocta-1,5-diene]bis(4-methoxyphenyl)platinum(II) top
Crystal data top
[Pt(C7H7O)2(C8H12)]Z = 2
Mr = 517.52F(000) = 504
Triclinic, P1Dx = 1.806 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.0720 (6) ÅCell parameters from 141 reflections
b = 10.359 (2) Åθ = 5.5–23.6°
c = 10.920 (1) ŵ = 7.38 mm1
α = 80.94 (1)°T = 295 K
β = 73.078 (7)°Prism, white
γ = 76.924 (8)°0.40 × 0.40 × 0.30 mm
V = 951.7 (2) Å3
Data collection top
Bruker–Nonius KappaCCD
diffractometer
4290 independent reflections
Radiation source: fine-focus sealed tube3782 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
Detector resolution: 9 pixels mm-1θmax = 27.5°, θmin = 3.5°
Thick–slice φ? ω? scansh = 1110
Absorption correction: multi-scan
(SADABS; Bruker–Nonius, 2002)
k = 1313
Tmin = 0.079, Tmax = 0.109l = 1412
14434 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)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.055H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0221P)2 + 0.4852P]
where P = (Fo2 + 2Fc2)/3
4290 reflections(Δ/σ)max < 0.001
240 parametersΔρmax = 1.01 e Å3
0 restraintsΔρmin = 1.58 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
Pt10.250532 (16)0.276008 (14)0.012826 (12)0.02934 (6)
O10.3100 (4)0.0325 (3)0.3724 (3)0.0520 (8)
O20.2567 (4)0.5626 (3)0.4695 (3)0.0548 (8)
C10.3894 (5)0.4167 (5)0.1280 (4)0.0451 (10)
H10.366 (5)0.489 (4)0.069 (4)0.045*
C20.4947 (5)0.3071 (5)0.0988 (4)0.0458 (11)
H20.537 (5)0.303 (4)0.026 (4)0.046*
C30.5737 (5)0.1978 (5)0.1859 (5)0.0597 (13)
H3A0.67580.16000.17110.060*
H3B0.59120.23750.27430.060*
C40.4854 (5)0.0851 (5)0.1707 (4)0.0522 (11)
H4A0.51300.04900.25290.052*
H4B0.52150.01480.11010.052*
C50.3110 (5)0.1216 (4)0.1258 (4)0.0423 (10)
H50.257 (5)0.059 (4)0.063 (4)0.042*
C60.2204 (5)0.2296 (4)0.1735 (4)0.0394 (9)
H60.115 (5)0.235 (4)0.155 (4)0.039*
C70.2829 (6)0.3276 (5)0.2821 (4)0.0523 (11)
H7A0.20540.36020.33050.052*
H7B0.37640.28120.33930.052*
C80.3236 (7)0.4458 (5)0.2423 (5)0.0587 (13)
H8A0.39920.48190.31450.059*
H8B0.22950.51420.22370.059*
C90.0683 (4)0.1951 (4)0.1306 (3)0.0319 (8)
C100.0883 (4)0.1023 (4)0.2319 (4)0.0374 (9)
H100.18720.07810.24670.037*
C110.0320 (5)0.0429 (4)0.3132 (4)0.0397 (9)
H110.01260.02140.37930.040*
C120.1796 (4)0.0798 (4)0.2951 (4)0.0351 (8)
C130.2042 (5)0.1738 (5)0.1951 (4)0.0474 (11)
H130.30430.20070.18280.047*
C140.0823 (5)0.2281 (4)0.1138 (4)0.0429 (10)
H140.10100.28890.04510.043*
C150.2869 (6)0.0617 (5)0.4767 (5)0.0624 (14)
H15A0.20940.13730.44510.062*
H15B0.38400.08980.52170.062*
H15C0.25170.02210.53420.062*
C160.2446 (4)0.3701 (4)0.1640 (3)0.0308 (8)
C170.1481 (5)0.4921 (4)0.1903 (4)0.0404 (9)
H170.08100.53020.13870.040*
C180.1471 (5)0.5601 (4)0.2904 (4)0.0419 (9)
H180.08120.64240.30450.042*
C190.2453 (5)0.5043 (4)0.3694 (4)0.0359 (9)
C200.3414 (5)0.3833 (4)0.3460 (4)0.0373 (9)
H200.40760.34510.39830.037*
C210.3408 (4)0.3176 (4)0.2456 (4)0.0349 (8)
H210.40700.23530.23200.035*
C220.1375 (7)0.6723 (5)0.5147 (5)0.0612 (14)
H22A0.14270.74620.44940.061*
H22B0.15250.69720.59070.061*
H22C0.03660.64770.53470.061*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02751 (8)0.03357 (9)0.02675 (9)0.01109 (6)0.00124 (5)0.00614 (5)
O10.0389 (17)0.068 (2)0.0496 (19)0.0303 (16)0.0041 (13)0.0084 (15)
O20.076 (2)0.0500 (19)0.0458 (19)0.0039 (17)0.0263 (16)0.0188 (14)
C10.051 (3)0.048 (3)0.038 (2)0.028 (2)0.0023 (19)0.0014 (18)
C20.030 (2)0.065 (3)0.041 (2)0.021 (2)0.0028 (18)0.007 (2)
C30.033 (2)0.072 (3)0.062 (3)0.008 (2)0.008 (2)0.014 (2)
C40.047 (3)0.058 (3)0.047 (3)0.004 (2)0.010 (2)0.017 (2)
C50.050 (3)0.040 (2)0.034 (2)0.011 (2)0.0007 (18)0.0190 (17)
C60.036 (2)0.053 (3)0.035 (2)0.017 (2)0.0061 (17)0.0130 (17)
C70.055 (3)0.064 (3)0.039 (2)0.016 (2)0.013 (2)0.000 (2)
C80.072 (3)0.055 (3)0.051 (3)0.026 (3)0.017 (2)0.009 (2)
C90.0295 (19)0.0324 (19)0.032 (2)0.0066 (16)0.0031 (15)0.0075 (14)
C100.0260 (19)0.039 (2)0.044 (2)0.0073 (16)0.0058 (16)0.0002 (16)
C110.040 (2)0.038 (2)0.036 (2)0.0084 (18)0.0073 (17)0.0045 (16)
C120.0304 (19)0.040 (2)0.034 (2)0.0153 (17)0.0001 (15)0.0037 (15)
C130.026 (2)0.061 (3)0.053 (3)0.0091 (19)0.0133 (18)0.006 (2)
C140.033 (2)0.047 (2)0.047 (2)0.0107 (19)0.0111 (18)0.0072 (18)
C150.058 (3)0.069 (3)0.052 (3)0.031 (3)0.001 (2)0.014 (2)
C160.0298 (19)0.0327 (19)0.032 (2)0.0124 (16)0.0053 (15)0.0041 (14)
C170.044 (2)0.040 (2)0.038 (2)0.0018 (19)0.0149 (18)0.0076 (16)
C180.047 (2)0.034 (2)0.042 (2)0.0024 (18)0.0136 (18)0.0098 (16)
C190.043 (2)0.036 (2)0.031 (2)0.0134 (18)0.0060 (16)0.0061 (15)
C200.040 (2)0.041 (2)0.035 (2)0.0120 (18)0.0150 (17)0.0003 (16)
C210.033 (2)0.0281 (19)0.041 (2)0.0022 (16)0.0075 (16)0.0072 (15)
C220.088 (4)0.050 (3)0.044 (3)0.012 (3)0.010 (2)0.018 (2)
Geometric parameters (Å, º) top
Pt1—C12.252 (4)C8—H8A0.9700
Pt1—C22.264 (4)C8—H8B0.9700
Pt1—C52.244 (4)C9—C101.372 (5)
Pt1—C62.267 (4)C9—C141.390 (6)
Pt1—C92.034 (4)C10—C111.388 (5)
Pt1—C162.027 (4)C10—H100.9300
O1—C121.379 (4)C11—C121.370 (6)
O1—C151.411 (5)C11—H110.9300
O2—C191.369 (5)C12—C131.378 (6)
O2—C221.419 (6)C13—C141.371 (6)
C1—C21.370 (7)C13—H130.9300
C1—C81.497 (7)C14—H140.9300
C1—H11.01 (4)C15—H15A0.9600
C2—C31.509 (7)C15—H15B0.9600
C2—H20.97 (5)C15—H15C0.9600
C3—C41.522 (7)C16—C171.383 (6)
C3—H3A0.9700C16—C211.392 (5)
C3—H3B0.9700C17—C181.388 (6)
C4—C51.491 (6)C17—H170.9300
C4—H4A0.9700C18—C191.389 (6)
C4—H4B0.9700C18—H180.9300
C5—C61.359 (6)C19—C201.368 (6)
C5—H50.97 (4)C20—C211.382 (5)
C6—C71.499 (6)C20—H200.9300
C6—H60.90 (4)C21—H210.9300
C7—C81.514 (7)C22—H22A0.9600
C7—H7A0.9700C22—H22B0.9600
C7—H7B0.9700C22—H22C0.9600
C16—Pt1—C987.1 (1)C8—C7—H7B108.5
C16—Pt1—C5161.32 (16)H7A—C7—H7B107.5
C9—Pt1—C592.63 (15)C1—C8—C7115.1 (4)
C16—Pt1—C191.92 (15)C1—C8—H8A108.5
C9—Pt1—C1161.92 (17)C7—C8—H8A108.5
C5—Pt1—C193.96 (17)C1—C8—H8B108.5
C16—Pt1—C294.40 (16)C7—C8—H8B108.5
C9—Pt1—C2162.75 (17)H8A—C8—H8B107.5
C5—Pt1—C280.46 (17)C10—C9—C14115.8 (3)
C1—Pt1—C235.32 (17)C10—C9—Pt1121.3 (3)
C16—Pt1—C6163.43 (16)C14—C9—Pt1122.9 (3)
C9—Pt1—C696.00 (15)C9—C10—C11123.2 (4)
C5—Pt1—C635.07 (16)C9—C10—H10118.4
C1—Pt1—C680.06 (16)C11—C10—H10118.4
C2—Pt1—C687.42 (16)C12—C11—C10119.3 (4)
C12—O1—C15116.6 (3)C12—C11—H11120.3
C19—O2—C22117.8 (4)C10—C11—H11120.3
C2—C1—C8127.8 (4)C11—C12—C13119.0 (3)
C2—C1—Pt172.8 (2)C11—C12—O1124.9 (4)
C8—C1—Pt1106.3 (3)C13—C12—O1116.1 (4)
C2—C1—H1113 (2)C14—C13—C12120.5 (4)
C8—C1—H1118 (2)C14—C13—H13119.8
Pt1—C1—H197 (2)C12—C13—H13119.8
C1—C2—C3123.9 (5)C13—C14—C9122.2 (4)
C1—C2—Pt171.9 (2)C13—C14—H14118.9
C3—C2—Pt1110.0 (3)C9—C14—H14118.9
C1—C2—H2121 (3)O1—C15—H15A109.5
C3—C2—H2115 (3)O1—C15—H15B109.5
Pt1—C2—H298 (3)H15A—C15—H15B109.5
C2—C3—C4116.0 (4)O1—C15—H15C109.5
C2—C3—H3A108.3H15A—C15—H15C109.5
C4—C3—H3A108.3H15B—C15—H15C109.5
C2—C3—H3B108.3C17—C16—C21115.9 (4)
C4—C3—H3B108.3C17—C16—Pt1122.2 (3)
H3A—C3—H3B107.4C21—C16—Pt1121.9 (3)
C5—C4—C3115.8 (4)C16—C17—C18122.8 (4)
C5—C4—H4A108.3C16—C17—H17118.6
C3—C4—H4A108.3C18—C17—H17118.6
C5—C4—H4B108.3C17—C18—C19119.5 (4)
C3—C4—H4B108.3C17—C18—H18120.3
H4A—C4—H4B107.4C19—C18—H18120.3
C6—C5—C4125.4 (4)C20—C19—O2116.2 (4)
C6—C5—Pt173.4 (2)C20—C19—C18119.0 (4)
C4—C5—Pt1108.0 (3)O2—C19—C18124.8 (4)
C6—C5—H5117 (3)C19—C20—C21120.6 (4)
C4—C5—H5117 (3)C19—C20—H20119.7
Pt1—C5—H593 (3)C21—C20—H20119.7
C5—C6—C7124.2 (4)C20—C21—C16122.3 (4)
C5—C6—Pt171.6 (2)C20—C21—H21118.9
C7—C6—Pt1110.1 (3)C16—C21—H21118.9
C5—C6—H6120 (3)O2—C22—H22A109.5
C7—C6—H6114 (3)O2—C22—H22B109.5
Pt1—C6—H6102 (3)H22A—C22—H22B109.5
C6—C7—C8115.1 (4)O2—C22—H22C109.5
C6—C7—H7A108.5H22A—C22—H22C109.5
C8—C7—H7A108.5H22B—C22—H22C109.5
C6—C7—H7B108.5
C16—Pt1—C1—C294.9 (3)Pt1—C6—C7—C810.3 (5)
C9—Pt1—C1—C2178.4 (4)C2—C1—C8—C740.3 (7)
C5—Pt1—C1—C267.4 (3)Pt1—C1—C8—C740.4 (5)
C6—Pt1—C1—C299.7 (3)C6—C7—C8—C135.4 (6)
C16—Pt1—C1—C8139.8 (3)C16—Pt1—C9—C1069.1 (3)
C9—Pt1—C1—C853.1 (7)C5—Pt1—C9—C1092.2 (3)
C5—Pt1—C1—C858.0 (3)C1—Pt1—C9—C10156.5 (5)
C2—Pt1—C1—C8125.3 (5)C2—Pt1—C9—C1026.5 (7)
C6—Pt1—C1—C825.7 (3)C6—Pt1—C9—C10127.2 (3)
C8—C1—C2—C34.7 (7)C16—Pt1—C9—C14111.7 (4)
Pt1—C1—C2—C3102.3 (4)C5—Pt1—C9—C1487.0 (4)
C8—C1—C2—Pt197.6 (4)C1—Pt1—C9—C1424.2 (7)
C16—Pt1—C2—C187.1 (3)C2—Pt1—C9—C14152.7 (5)
C9—Pt1—C2—C1178.4 (5)C6—Pt1—C9—C1452.0 (4)
C5—Pt1—C2—C1111.0 (3)C14—C9—C10—C110.5 (6)
C6—Pt1—C2—C176.4 (3)Pt1—C9—C10—C11178.8 (3)
C16—Pt1—C2—C3152.6 (4)C9—C10—C11—C121.7 (7)
C9—Pt1—C2—C358.0 (7)C10—C11—C12—C130.9 (6)
C5—Pt1—C2—C39.3 (4)C10—C11—C12—O1177.1 (4)
C1—Pt1—C2—C3120.3 (5)C15—O1—C12—C110.6 (6)
C6—Pt1—C2—C343.9 (4)C15—O1—C12—C13178.7 (4)
C1—C2—C3—C487.8 (6)C11—C12—C13—C141.1 (7)
Pt1—C2—C3—C46.7 (6)O1—C12—C13—C14179.2 (4)
C2—C3—C4—C529.0 (7)C12—C13—C14—C92.4 (7)
C3—C4—C5—C647.0 (6)C10—C9—C14—C131.6 (7)
C3—C4—C5—Pt135.0 (5)Pt1—C9—C14—C13179.1 (4)
C16—Pt1—C5—C6174.5 (4)C9—Pt1—C16—C1786.9 (3)
C9—Pt1—C5—C696.7 (3)C5—Pt1—C16—C17176.6 (4)
C1—Pt1—C5—C666.4 (3)C1—Pt1—C16—C1775.0 (3)
C2—Pt1—C5—C699.2 (3)C2—Pt1—C16—C17110.3 (3)
C16—Pt1—C5—C451.8 (6)C6—Pt1—C16—C1714.5 (7)
C9—Pt1—C5—C4140.6 (3)C9—Pt1—C16—C2195.0 (3)
C1—Pt1—C5—C456.2 (3)C5—Pt1—C16—C215.2 (6)
C2—Pt1—C5—C423.4 (3)C1—Pt1—C16—C21103.1 (3)
C6—Pt1—C5—C4122.6 (4)C2—Pt1—C16—C2167.8 (3)
C4—C5—C6—C71.7 (7)C6—Pt1—C16—C21163.6 (4)
Pt1—C5—C6—C7102.2 (4)C21—C16—C17—C180.8 (6)
C4—C5—C6—Pt1100.5 (4)Pt1—C16—C17—C18177.4 (3)
C16—Pt1—C6—C5173.8 (4)C16—C17—C18—C190.6 (7)
C9—Pt1—C6—C586.0 (3)C22—O2—C19—C20166.6 (4)
C1—Pt1—C6—C5111.8 (3)C22—O2—C19—C1814.8 (6)
C2—Pt1—C6—C577.0 (3)C17—C18—C19—C200.3 (6)
C16—Pt1—C6—C753.2 (6)C17—C18—C19—O2178.8 (4)
C9—Pt1—C6—C7153.3 (3)O2—C19—C20—C21178.8 (4)
C5—Pt1—C6—C7120.6 (4)C18—C19—C20—C210.0 (6)
C1—Pt1—C6—C78.8 (3)C19—C20—C21—C160.2 (6)
C2—Pt1—C6—C743.6 (3)C17—C16—C21—C200.6 (6)
C5—C6—C7—C891.2 (6)Pt1—C16—C21—C20177.7 (3)
 

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