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The crystal structure of the title compound, trans-[Pt(C6H5)(NCS)(C18H15P)2], represents a typical example where steric crowding around the platinum metal centre induces N-coordination of the thio­cyanate ligand. The compound crystallizes on a twofold rotation axis. Selected geometrical parameters are Pt—C = 2.019 (6) Å, Pt—P = 2.3007 (11) Å, Pt—N = 2.052 (6) Å, C—Pt—P = 92.47 (3)°, P—Pt—P′ = 175.06 (5)° and N—Pt—P = 87.53 (3)°. The compound represents a rare example of a trans bis­phosphine complex of platinum(II) containing the NCS ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021756/om6249sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021756/om6249Isup2.hkl
Contains datablock I

CCDC reference: 282576

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.039
  • wR factor = 0.079
  • Data-to-parameter ratio = 25.8

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91
Author Response: ...Completeness of 99.9% was achieved up to 29.0\%.

Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C5
Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 15.22 Cell volume su given = 13.00 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 31.83 From the CIF: _diffrn_reflns_theta_full 31.83 From the CIF: _reflns_number_total 5693 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 6274 Completeness (_total/calc) 90.74% PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C11 -C16 1.37 Ang.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 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 2 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: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Berndt, 1999); software used to prepare material for publication: SHELXL97.

trans-(Isothiocyanato-κN)phenylbis(triphenylphosphine-κP)platinum(II) top
Crystal data top
[Pt(C6H5)(NCS)(C18H15P)2]F(000) = 1696
Mr = 854.81Dx = 1.549 Mg m3
Dm = 1.525 Mg m3
Dm measured by flotation NaI/H2O
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 25.317 (5) ÅCell parameters from 6384 reflections
b = 13.762 (3) Åθ = 2.0–27.4°
c = 11.542 (2) ŵ = 4.00 mm1
β = 114.26 (3)°T = 293 K
V = 3666.2 (13) Å3Prism, colourless
Z = 40.10 × 0.05 × 0.02 mm
Data collection top
Siemens SMART
diffractometer
5693 independent reflections
Radiation source: Rotating anode3249 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.088
ω scansθmax = 31.8°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 3732
Tmin = 0.662, Tmax = 0.923k = 1819
18254 measured reflectionsl = 1616
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)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 0.87 w = 1/[σ2(Fo2) + (0.0278P)2]
where P = (Fo2 + 2Fc2)/3
5693 reflections(Δ/σ)max = 0.001
221 parametersΔρmax = 0.80 e Å3
0 restraintsΔρmin = 1.20 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
Pt10.50000.299720 (17)0.25000.04227 (9)
P10.40048 (4)0.29251 (8)0.16794 (10)0.0436 (2)
S10.50000.04715 (17)0.25000.1439 (13)
C50.50000.0713 (5)0.25000.0640 (19)
N10.50000.1506 (4)0.25000.0679 (16)
C10.50000.4464 (4)0.25000.0409 (13)
C20.48204 (17)0.4986 (3)0.1380 (4)0.0564 (11)
H20.46940.46560.06100.083 (4)*
C30.4825 (2)0.5990 (4)0.1382 (6)0.0799 (16)
H30.47080.63230.06160.083 (4)*
C40.50000.6503 (6)0.25000.093 (3)
H40.50000.71790.25000.083 (4)*
C110.36091 (15)0.4051 (3)0.1173 (4)0.0456 (10)
C120.32831 (19)0.4276 (4)0.0086 (4)0.0683 (14)
H120.32240.38120.07130.083 (4)*
C130.3047 (2)0.5180 (5)0.0408 (6)0.0900 (19)
H130.28280.53260.12580.083 (4)*
C140.3127 (2)0.5871 (5)0.0492 (7)0.0900 (18)
H140.29710.64890.02560.083 (4)*
C150.3436 (2)0.5652 (4)0.1733 (6)0.0738 (14)
H150.34870.61170.23550.083 (4)*
C160.36715 (17)0.4746 (3)0.2072 (4)0.0557 (11)
H160.38780.45990.29280.083 (4)*
C210.37537 (17)0.2161 (3)0.0288 (4)0.0518 (11)
C220.33171 (19)0.1480 (3)0.0016 (4)0.0601 (12)
H220.31310.14060.05580.083 (4)*
C230.3158 (2)0.0909 (4)0.1057 (5)0.0847 (17)
H230.28620.04560.12400.083 (4)*
C240.3430 (3)0.1006 (5)0.1849 (6)0.0949 (19)
H240.33180.06200.25720.083 (4)*
C250.3863 (3)0.1662 (5)0.1592 (6)0.0918 (18)
H250.40510.17140.21320.083 (4)*
C260.4028 (2)0.2261 (4)0.0528 (5)0.0743 (15)
H260.43180.27220.03660.083 (4)*
C310.37101 (17)0.2411 (3)0.2730 (4)0.0465 (10)
C320.4059 (2)0.1910 (3)0.3796 (4)0.0631 (12)
H320.44520.18400.39930.083 (4)*
C330.3824 (3)0.1508 (4)0.4583 (5)0.0798 (15)
H330.40590.11600.53020.083 (4)*
C340.3250 (3)0.1621 (4)0.4302 (6)0.0799 (16)
H340.30960.13450.48310.083 (4)*
C350.2896 (2)0.2133 (4)0.3256 (6)0.0734 (15)
H350.25040.22070.30730.083 (4)*
C360.31273 (18)0.2532 (4)0.2487 (4)0.0615 (12)
H360.28910.28930.17840.083 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02840 (11)0.03892 (14)0.05510 (15)0.0000.01272 (9)0.000
P10.0310 (5)0.0456 (6)0.0517 (6)0.0005 (5)0.0145 (4)0.0006 (5)
S10.154 (3)0.0508 (14)0.172 (3)0.0000.010 (2)0.000
C50.066 (4)0.050 (4)0.070 (4)0.0000.022 (4)0.000
N10.056 (3)0.037 (3)0.108 (5)0.0000.031 (3)0.000
C10.029 (3)0.045 (3)0.055 (3)0.0000.024 (3)0.000
C20.054 (3)0.050 (3)0.073 (3)0.002 (2)0.034 (2)0.012 (2)
C30.077 (4)0.054 (3)0.116 (5)0.013 (3)0.047 (3)0.038 (3)
C40.084 (6)0.034 (4)0.177 (10)0.0000.071 (7)0.000
C110.0296 (19)0.056 (3)0.053 (2)0.0062 (19)0.0189 (18)0.009 (2)
C120.058 (3)0.086 (4)0.060 (3)0.021 (3)0.023 (2)0.011 (3)
C130.082 (4)0.116 (5)0.073 (4)0.044 (4)0.033 (3)0.045 (4)
C140.096 (4)0.075 (4)0.126 (5)0.035 (4)0.073 (4)0.038 (4)
C150.076 (3)0.060 (3)0.098 (4)0.017 (3)0.048 (3)0.010 (3)
C160.050 (3)0.052 (3)0.065 (3)0.006 (2)0.023 (2)0.004 (2)
C210.040 (2)0.050 (3)0.058 (3)0.0058 (19)0.013 (2)0.003 (2)
C220.052 (3)0.053 (3)0.068 (3)0.000 (2)0.017 (2)0.004 (2)
C230.074 (4)0.067 (4)0.085 (4)0.010 (3)0.004 (3)0.020 (3)
C240.088 (4)0.096 (5)0.082 (4)0.009 (4)0.017 (3)0.045 (4)
C250.087 (4)0.116 (5)0.078 (4)0.002 (4)0.040 (3)0.024 (4)
C260.058 (3)0.096 (4)0.072 (3)0.008 (3)0.030 (3)0.014 (3)
C310.046 (2)0.039 (2)0.055 (3)0.0067 (19)0.021 (2)0.003 (2)
C320.062 (3)0.054 (3)0.068 (3)0.000 (2)0.021 (2)0.008 (2)
C330.097 (4)0.066 (4)0.075 (4)0.003 (3)0.033 (3)0.018 (3)
C340.104 (5)0.067 (4)0.094 (4)0.020 (3)0.066 (4)0.001 (3)
C350.068 (3)0.068 (4)0.103 (4)0.014 (3)0.054 (3)0.002 (3)
C360.046 (3)0.067 (3)0.069 (3)0.007 (2)0.022 (2)0.005 (3)
Geometric parameters (Å, º) top
Pt1—C12.019 (6)C15—C161.368 (6)
Pt1—N12.052 (6)C15—H150.9300
Pt1—P12.3007 (11)C16—H160.9300
Pt1—P1i2.3007 (11)C21—C221.384 (6)
P1—C211.803 (4)C21—C261.387 (6)
P1—C111.807 (4)C22—C231.380 (7)
P1—C311.809 (4)C22—H220.9300
S1—C51.630 (8)C23—C241.358 (8)
C5—N11.092 (8)C23—H230.9300
C1—C2i1.383 (5)C24—C251.356 (8)
C1—C21.383 (5)C24—H240.9300
C2—C31.381 (6)C25—C261.393 (7)
C2—H20.9300C25—H250.9300
C3—C41.375 (6)C26—H260.9300
C3—H30.9300C31—C321.370 (6)
C4—C3i1.375 (6)C31—C361.394 (6)
C4—H40.9300C32—C331.388 (7)
C11—C161.372 (6)C32—H320.9300
C11—C121.379 (5)C33—C341.362 (7)
C12—C131.364 (7)C33—H330.9300
C12—H120.9300C34—C351.366 (7)
C13—C141.361 (8)C34—H340.9300
C13—H130.9300C35—C361.365 (6)
C14—C151.355 (7)C35—H350.9300
C14—H140.9300C36—H360.9300
C1—Pt1—N1180C16—C15—H15120.0
C1—Pt1—P192.47 (3)C15—C16—C11121.2 (4)
N1—Pt1—P187.53 (3)C15—C16—H16119.4
C1—Pt1—P1i92.47 (3)C11—C16—H16119.4
N1—Pt1—P1i87.53 (3)C22—C21—C26119.3 (4)
P1—Pt1—P1i175.06 (5)C22—C21—P1123.6 (4)
C21—P1—C11105.43 (19)C26—C21—P1117.1 (4)
C21—P1—C31106.1 (2)C23—C22—C21120.0 (5)
C11—P1—C31103.06 (18)C23—C22—H22120.0
C21—P1—Pt1108.52 (14)C21—C22—H22120.0
C11—P1—Pt1117.65 (13)C24—C23—C22120.4 (5)
C31—P1—Pt1115.12 (14)C24—C23—H23119.8
N1—C5—S1180C22—C23—H23119.8
C5—N1—Pt1180C25—C24—C23120.4 (5)
C2i—C1—C2117.4 (6)C25—C24—H24119.8
C2i—C1—Pt1121.3 (3)C23—C24—H24119.8
C2—C1—Pt1121.3 (3)C24—C25—C26120.6 (6)
C3—C2—C1121.2 (5)C24—C25—H25119.7
C3—C2—H2119.4C26—C25—H25119.7
C1—C2—H2119.4C21—C26—C25119.2 (5)
C4—C3—C2121.0 (6)C21—C26—H26120.4
C4—C3—H3119.5C25—C26—H26120.4
C2—C3—H3119.5C32—C31—C36118.6 (4)
C3—C4—C3i118.2 (7)C32—C31—P1120.6 (3)
C3—C4—H4120.9C36—C31—P1120.8 (3)
C3i—C4—H4120.9C31—C32—C33119.8 (5)
C16—C11—C12118.3 (4)C31—C32—H32120.1
C16—C11—P1118.5 (3)C33—C32—H32120.1
C12—C11—P1123.0 (4)C34—C33—C32120.0 (5)
C13—C12—C11119.8 (5)C34—C33—H33120.0
C13—C12—H12120.1C32—C33—H33120.0
C11—C12—H12120.1C33—C34—C35121.3 (5)
C14—C13—C12121.3 (5)C33—C34—H34119.4
C14—C13—H13119.4C35—C34—H34119.4
C12—C13—H13119.4C36—C35—C34118.7 (5)
C15—C14—C13119.4 (5)C36—C35—H35120.6
C15—C14—H14120.3C34—C35—H35120.6
C13—C14—H14120.3C35—C36—C31121.5 (5)
C14—C15—C16120.0 (5)C35—C36—H36119.2
C14—C15—H15120.0C31—C36—H36119.2
P1—Pt1—C1—C271.66 (19)N1—Pt1—P1—C2153.05 (15)
N1—Pt1—P1—C11172.54 (15)N1—Pt1—P1—C3165.64 (15)
Symmetry code: (i) x+1, y, z+1/2.
Comparative X-ray data for trans-[Pt(X)(NCS)(L)2] complexes top
XLPt—X (Å)Pt—N (Å)Pt—Lave (Å)Footnote
NCSPBz31.966 (5)2.014 (5)2.3221 (14)(i)
PhPPh32.019 (6)2.052 (6)2.3007 (11)(ii)
RcPEt32.031 (8)2.055 (8)2.309 (3)(iii)
Notes: (i) Johansson et al., 2002); (ii) this work; (iii) Rc = ruthenocenyl, all bonds average for two independent molecules (Yoshida et al., 1999).
 

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