trans-Tetra-chloridobis(diphenyl-aceto-nitrile)platinum(IV).

In the title compound, [PtCl(4)(C(14)H(11)N)(2)], the Pt atom lies on an inversion center and has a distorted octa-hedral environment. The main geometric parameters are Pt-N = 1.960 (5) Å, and Pt-Cl = 2.3177 (12) and 2.3196 (12) Å. The N C bond is a typical triple bond [1.137 (7) Å]. The Pt-N C-C unit is almost linear, with Pt-N-C and N-C-C angles of 174.6 (4) and 177.1 (6)°, respectively.

Related literature

For background literature, see: Kukushkin & Pombeiro (2002 ▶); Luzyanin et al. (2002 ▶); Pombeiro & Kukushkin (2004 ▶), For related structures, see: Allen et al. (1987 ▶); Eysel et al. (1983 ▶); Johansson et al. (1998 ▶); Kritzenberger et al. (1994 ▶); Orpen et al. (1989 ▶); Scollard et al. (2001 ▶); Svensson et al. (1995 ▶); Yagyu et al. (2002 ▶).

Experimental

Crystal data

[PtCl4(C14H11N)2]

M = 723.37

Triclinic,

a = 5.7980 (3) Å

b = 10.8650 (6) Å

c = 11.2200 (7) Å

α = 92.236 (3)°

β = 101.601 (4)°

γ = 98.565 (4)°

V = 682.91 (7) Å3

Z = 1

Mo Kα radiation

μ = 5.55 mm−1

T = 100 K

0.33 × 0.09 × 0.06 mm

Data collection

Nonius KappaCCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 2008a ▶) T min = 0.255, T max = 0.717

13055 measured reflections

3096 independent reflections

3076 reflections with I > 2σ(I)

R int = 0.048

Refinement

R[F 2 > 2σ(F 2)] = 0.038

wR(F 2) = 0.099

S = 1.09

3096 reflections

160 parameters

36 restraints

H-atom parameters constrained

Δρmax = 4.19 e Å−3

Δρmin = −2.02 e Å−3

Data collection: COLLECT (Hooft, 2008 ▶); cell refinement: DENZO/SCALEPACK (Otwinowski & Minor, 1997 ▶); data reduction: DENZO/SCALEPACK; program(s) used to solve structure: SIR2004 (Burla et al., 2005 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b ▶); molecular graphics: DIAMOND (Brandenburg, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809016535/pv2142sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809016535/pv2142Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[PtCl4(C14H11N)2]	Z = 1
Mr = 723.37	F(000) = 350
Triclinic, P1	Dx = 1.759 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.7980 (3) Å	Cell parameters from 30861 reflections
b = 10.8650 (6) Å	θ = 1.0–27.5°
c = 11.2200 (7) Å	µ = 5.55 mm−1
α = 92.236 (3)°	T = 100 K
β = 101.601 (4)°	Needle, yellow
γ = 98.565 (4)°	0.33 × 0.09 × 0.06 mm
V = 682.91 (7) Å3

Nonius KappaCCD diffractometer	3096 independent reflections
Radiation source: fine-focus sealed tube	3076 reflections with I > 2σ(I)
horizontally mounted graphite crystal	Rint = 0.048
Detector resolution: 9 pixels mm-1	θmax = 27.4°, θmin = 1.9°
φ scans and ω scans with κ offset	h = −6→7
Absorption correction: multi-scan (SADABS; Sheldrick, 2008a)	k = −13→14
Tmin = 0.255, Tmax = 0.717	l = −14→14
13055 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)] = 0.038	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099	H-atom parameters constrained
S = 1.09	w = 1/[σ2(Fo2) + (0.0722P)2 + 0.3244P] where P = (Fo2 + 2Fc2)/3
3096 reflections	(Δ/σ)max < 0.001
160 parameters	Δρmax = 4.19 e Å−3
36 restraints	Δρmin = −2.02 e Å−3

Experimental. IR spectrum in KBr, selected bonds, cm-1: 2340 s ν(C≡N). 1H NMR spectrum in CDCl3, δ: 5.85 (s, 1H, CH), 7.42 (m, 10H, Ph).

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
Pt1	0.0000	0.0000	0.0000	0.01907 (11)
Cl1	−0.1642 (2)	0.18164 (11)	−0.02653 (11)	0.0242 (3)
Cl2	0.1559 (2)	0.03117 (12)	−0.17314 (11)	0.0259 (3)
N1	0.2869 (8)	0.0989 (4)	0.1023 (4)	0.0219 (9)
C1	0.4426 (9)	0.1634 (5)	0.1627 (5)	0.0223 (10)
C2	0.6350 (10)	0.2492 (5)	0.2438 (5)	0.0244 (10)
H2	0.7905	0.2282	0.2306	0.029*
C3	0.6198 (10)	0.2260 (6)	0.3764 (5)	0.0304 (12)
C4	0.7693 (19)	0.1559 (9)	0.4421 (7)	0.060 (2)
H4	0.8855	0.1233	0.4068	0.072*
C5	0.751 (3)	0.1322 (10)	0.5624 (8)	0.083 (4)
H5	0.8513	0.0808	0.6067	0.100*
C6	0.5929 (16)	0.1807 (9)	0.6164 (7)	0.058 (2)
H6	0.5877	0.1677	0.6992	0.069*
C7	0.442 (2)	0.2487 (14)	0.5495 (9)	0.084 (3)
H7	0.3263	0.2819	0.5849	0.101*
C8	0.4554 (18)	0.2700 (12)	0.4286 (8)	0.071 (3)
H8	0.3468	0.3164	0.3825	0.085*
C9	0.6217 (10)	0.3826 (5)	0.2100 (5)	0.0253 (11)
C10	0.8298 (11)	0.4709 (6)	0.2383 (6)	0.0335 (13)
H10	0.9758	0.4464	0.2767	0.040*
C11	0.8249 (13)	0.5941 (6)	0.2106 (7)	0.0415 (15)
H11	0.9671	0.6535	0.2298	0.050*
C12	0.6130 (13)	0.6299 (6)	0.1552 (7)	0.0396 (14)
H12	0.6094	0.7139	0.1355	0.047*
C13	0.4058 (12)	0.5434 (6)	0.1285 (6)	0.0352 (13)
H13	0.2597	0.5691	0.0919	0.042*
C14	0.4085 (11)	0.4201 (5)	0.1543 (5)	0.0297 (12)
H14	0.2656	0.3612	0.1342	0.036*

	U11	U22	U33	U12	U13	U23
Pt1	0.02018 (16)	0.01738 (16)	0.01892 (16)	0.00369 (10)	0.00211 (10)	0.00008 (10)
Cl1	0.0285 (6)	0.0191 (6)	0.0254 (6)	0.0078 (5)	0.0035 (5)	0.0017 (5)
Cl2	0.0321 (7)	0.0243 (6)	0.0224 (6)	0.0052 (5)	0.0078 (5)	0.0018 (5)
N1	0.022 (2)	0.023 (2)	0.022 (2)	0.0071 (17)	0.0047 (17)	0.0036 (17)
C1	0.025 (3)	0.021 (2)	0.023 (2)	0.008 (2)	0.005 (2)	0.002 (2)
C2	0.023 (2)	0.024 (3)	0.024 (2)	0.002 (2)	0.002 (2)	−0.002 (2)
C3	0.027 (3)	0.037 (3)	0.023 (2)	0.001 (2)	−0.001 (2)	0.001 (2)
C4	0.084 (5)	0.059 (4)	0.041 (4)	0.035 (4)	0.007 (3)	0.002 (3)
C5	0.150 (11)	0.072 (7)	0.033 (4)	0.057 (7)	0.002 (5)	0.014 (4)
C6	0.066 (5)	0.072 (5)	0.027 (3)	−0.008 (4)	0.001 (3)	0.007 (3)
C7	0.078 (6)	0.139 (8)	0.046 (4)	0.037 (6)	0.024 (4)	0.019 (5)
C8	0.063 (5)	0.123 (7)	0.039 (4)	0.046 (5)	0.013 (3)	0.019 (4)
C9	0.028 (3)	0.024 (3)	0.025 (2)	0.003 (2)	0.008 (2)	−0.002 (2)
C10	0.030 (3)	0.029 (3)	0.039 (3)	−0.001 (2)	0.007 (2)	−0.006 (2)
C11	0.040 (4)	0.028 (3)	0.055 (4)	−0.004 (3)	0.015 (3)	−0.001 (3)
C12	0.046 (4)	0.025 (3)	0.049 (4)	0.004 (3)	0.014 (3)	0.001 (3)
C13	0.040 (3)	0.028 (3)	0.040 (3)	0.011 (2)	0.008 (3)	0.004 (2)
C14	0.030 (3)	0.024 (3)	0.034 (3)	0.003 (2)	0.005 (2)	−0.001 (2)

Pt1—N1i	1.960 (5)	C6—C7	1.360 (15)
Pt1—N1	1.960 (5)	C6—H6	0.9500
Pt1—Cl2	2.3177 (12)	C7—C8	1.400 (12)
Pt1—Cl2i	2.3178 (12)	C7—H7	0.9500
Pt1—Cl1	2.3196 (12)	C8—H8	0.9500
Pt1—Cl1i	2.3196 (12)	C9—C14	1.394 (8)
N1—C1	1.137 (7)	C9—C10	1.398 (8)
C1—C2	1.469 (7)	C10—C11	1.389 (9)
C2—C9	1.522 (8)	C10—H10	0.9500
C2—C3	1.536 (8)	C11—C12	1.379 (10)
C2—H2	1.0000	C11—H11	0.9500
C3—C8	1.348 (11)	C12—C13	1.383 (9)
C3—C4	1.363 (10)	C12—H12	0.9500
C4—C5	1.406 (13)	C13—C14	1.383 (9)
C4—H4	0.9500	C13—H13	0.9500
C5—C6	1.350 (15)	C14—H14	0.9500
C5—H5	0.9500
N1i—Pt1—N1	180.0	C6—C5—H5	119.2
N1i—Pt1—Cl2	88.94 (13)	C4—C5—H5	119.2
N1—Pt1—Cl2	91.06 (13)	C5—C6—C7	118.4 (8)
N1i—Pt1—Cl2i	91.06 (13)	C5—C6—H6	120.8
N1—Pt1—Cl2i	88.94 (13)	C7—C6—H6	120.8
Cl2—Pt1—Cl2i	180.0	C6—C7—C8	120.2 (10)
N1i—Pt1—Cl1	91.31 (13)	C6—C7—H7	119.9
N1—Pt1—Cl1	88.69 (13)	C8—C7—H7	119.9
Cl2—Pt1—Cl1	89.95 (5)	C3—C8—C7	121.4 (9)
Cl2i—Pt1—Cl1	90.05 (5)	C3—C8—H8	119.3
N1i—Pt1—Cl1i	88.69 (13)	C7—C8—H8	119.3
N1—Pt1—Cl1i	91.31 (13)	C14—C9—C10	119.1 (6)
Cl2—Pt1—Cl1i	90.05 (5)	C14—C9—C2	122.2 (5)
Cl2i—Pt1—Cl1i	89.95 (5)	C10—C9—C2	118.7 (5)
Cl1—Pt1—Cl1i	180.0	C11—C10—C9	120.5 (6)
C1—N1—Pt1	174.6 (4)	C11—C10—H10	119.7
N1—C1—C2	177.1 (6)	C9—C10—H10	119.7
C1—C2—C9	109.6 (4)	C12—C11—C10	119.8 (6)
C1—C2—C3	108.4 (5)	C12—C11—H11	120.1
C9—C2—C3	114.7 (5)	C10—C11—H11	120.1
C1—C2—H2	107.9	C11—C12—C13	120.0 (6)
C9—C2—H2	107.9	C11—C12—H12	120.0
C3—C2—H2	107.9	C13—C12—H12	120.0
C8—C3—C4	118.8 (7)	C12—C13—C14	120.8 (6)
C8—C3—C2	121.4 (6)	C12—C13—H13	119.6
C4—C3—C2	119.8 (6)	C14—C13—H13	119.6
C3—C4—C5	119.6 (9)	C13—C14—C9	119.8 (6)
C3—C4—H4	120.2	C13—C14—H14	120.1
C5—C4—H4	120.2	C9—C14—H14	120.1
C6—C5—C4	121.6 (8)