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In the title mol­ecule, cis-[PtCl2(C6H7N)2], the PtII coordination plane has a distorted structure in which the cis-PtCl2 unit is tilted by 4.3 (2)° with respect to the cis-PtN2 unit. The two pyridyl planes are inclined at angles of 64.8 (1) and 77.5 (2)° with respect to the cis-PtN2 unit, which is partly inter­preted in terms of the inter­molecular C—H(meth­yl)...π(pyridine) inter­actions in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051610/lh2248sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051610/lh2248Isup2.hkl
Contains datablock I

CCDC reference: 633911

Key indicators

  • Single-crystal X-ray study
  • T = 113 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.031
  • wR factor = 0.087
  • Data-to-parameter ratio = 20.0

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.090 0.271 Tmin and Tmax expected: 0.072 0.271 RR = 1.261 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 1 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrystalClear (Rigaku/MSC, 2002); cell refinement: CrystalClear; data reduction: CrystalStructure (Rigaku/MSC, 2003); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: KENX (Sakai, 2004); software used to prepare material for publication: SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), KENX and ORTEPII (Johnson, 1976).

cis-dichlorobis(4-metylpyridine-κN)platinum(II) top
Crystal data top
[PtCl2(C6H7N)2]F(000) = 1696
Mr = 452.24Dx = 2.141 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71070 Å
Hall symbol: -C 2ycCell parameters from 3970 reflections
a = 14.105 (4) Åθ = 5.8–27.5°
b = 12.530 (3) ŵ = 10.36 mm1
c = 16.644 (4) ÅT = 113 K
β = 107.429 (2)°Prism, colorless
V = 2806.5 (12) Å30.38 × 0.23 × 0.13 mm
Z = 8
Data collection top
Rigaku Mercury CCD-detector
diffractometer
3135 independent reflections
Radiation source: rotating anode2822 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.063
Detector resolution: 14.7059 pixels mm-1θmax = 27.5°, θmin = 6.1°
ω scansh = 1318
Absorption correction: numerical
(NUMABS; Higashi, 1999)
k = 1016
Tmin = 0.090, Tmax = 0.271l = 2121
10554 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.031H-atom parameters constrained
wR(F2) = 0.087 w = 1/[σ2(Fo2) + (0.0319P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.16(Δ/σ)max < 0.001
3135 reflectionsΔρmax = 3.49 e Å3
157 parametersΔρmin = 1.82 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00037 (7)
Special details top

Experimental. The first 50 frames were rescanned at the end of data collection to evaluate any possible decay phenomenon. Since it was judged to be negligible, no decay correction was applied to the data. 1H NMR (301.70 MHz, CDCl3): δ 2.37 (s, 6H, methyl), 7.11 (d, 4H, pyridyl, J = 6.62 Hz), and 8.61 (d, 4H, pyridyl, J = 6.62 Hz).

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.

Mean-plane data from final SHELXL refinement run:-

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

5.2875 (0.0120) x + 11.4408 (0.0056) y - 4.4176 (0.0149) z = 2.1080 (0.0017)

* 0.0067 (0.0012) Pt1 * 0.0505 (0.0014) Cl1 * -0.0527 (0.0014) Cl2 * -0.0633 (0.0017) N1 * 0.0588 (0.0017) N2

Rms deviation of fitted atoms = 0.051 (39)

4.9433 (0.0072) x + 11.5177 (0.0040) y - 4.5974 (0.0090) z = 2.0756 (0.0009)

Angle to previous plane (with approximate e.s.d.) = 1.81 (0.08)

* 0.0000 (0.0000) Pt1 * 0.0000 (0.0000) Cl1 * 0.0000 (0.0000) Cl2 - 0.1214 (0.0039) N1 0.0876 (0.0041) N2

Rms deviation of fitted atoms = 0.0000

5.7709 (0.0255) x + 11.3074 (0.0110) y - 4.1833 (0.0299) z = 2.1657 (0.0022)

Angle to previous plane (with approximate e.s.d.) = 4.33 (0.15)

* 0.0000 (0.0000) Pt1 * 0.0000 (0.0000) N1 * 0.0000 (0.0000) N2 0.1079 (0.0047) Cl1 - 0.1401 (0.0044) Cl2

Rms deviation of fitted atoms = 0.0000

- 8.2410 (0.0235) x + 9.6972 (0.0165) y + 6.7922 (0.0291) z = 0.4488 (0.0093)

Angle to previous plane (with approximate e.s.d.) = 64.76 (0.12)

* -0.0114 (0.0032) N1 * -0.0009 (0.0036) C1 * 0.0113 (0.0037) C2 * -0.0097 (0.0035) C3 * -0.0019 (0.0036) C4 * 0.0127 (0.0034) C5 - 0.0042 (0.0084) C6

Rms deviation of fitted atoms = 0.009 (8)

- 1.6381 (0.0298) x + 5.8806 (0.0249) y - 13.3212 (0.0208) z = 0.3676 (0.0077)

Angle to previous plane (with approximate e.s.d.) = 77.46 (0.16)

* -0.0046 (0.0034) N2 * 0.0041 (0.0037) C7 * 0.0022 (0.0040) C8 * -0.0080 (0.0037) C9 * 0.0076 (0.0036) C10 * -0.0014 (0.0036) C11 - 0.0284 (0.0097) C12

Rms deviation of fitted atoms = 0.0053 (52)

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
Pt10.132241 (13)0.131425 (13)0.019963 (12)0.01431 (11)
Cl10.26328 (9)0.06027 (10)0.01740 (9)0.0224 (3)
Cl20.02860 (11)0.12157 (10)0.11615 (10)0.0219 (3)
N10.2186 (4)0.1321 (3)0.1410 (3)0.0152 (10)
N20.0248 (3)0.2004 (3)0.0581 (3)0.0170 (9)
C10.3035 (4)0.1882 (4)0.1656 (4)0.0225 (11)
H10.32150.23140.12550.027*
C20.3647 (4)0.1850 (4)0.2462 (4)0.0226 (11)
H20.42360.22680.26130.027*
C30.3424 (4)0.1208 (4)0.3075 (4)0.0176 (11)
C40.2526 (4)0.0644 (4)0.2804 (3)0.0181 (10)
H40.23270.02010.31880.022*
C50.1929 (4)0.0729 (4)0.1979 (3)0.0180 (10)
H50.13160.03540.18120.022*
C60.4102 (4)0.1161 (4)0.3974 (4)0.0221 (12)
H6A0.47960.12020.39750.033*
H6B0.39930.04880.42340.033*
H6C0.39540.17610.42950.033*
C70.0417 (4)0.2967 (4)0.0979 (3)0.0203 (11)
H70.10370.33120.10500.024*
C80.0275 (4)0.3451 (4)0.1280 (4)0.0244 (12)
H80.01290.41230.15540.029*
C90.1193 (4)0.2975 (4)0.1190 (3)0.0213 (11)
C100.1366 (4)0.2007 (4)0.0772 (4)0.0217 (11)
H100.19890.16620.06840.026*
C110.0647 (4)0.1532 (4)0.0481 (3)0.0177 (10)
H110.07820.08610.02040.021*
C120.1943 (5)0.3501 (5)0.1530 (5)0.0306 (14)
H12A0.16960.42030.17590.046*
H12B0.20560.30580.19780.046*
H12C0.25680.35880.10770.046*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.01563 (15)0.01382 (15)0.01363 (15)0.00108 (6)0.00462 (10)0.00029 (6)
Cl10.0232 (6)0.0234 (6)0.0239 (7)0.0015 (5)0.0119 (5)0.0031 (5)
Cl20.0243 (7)0.0227 (7)0.0160 (7)0.0029 (5)0.0017 (6)0.0014 (5)
N10.019 (2)0.017 (2)0.011 (2)0.0015 (14)0.0071 (19)0.0034 (15)
N20.013 (2)0.018 (2)0.020 (2)0.0008 (15)0.0038 (17)0.0015 (18)
C10.020 (3)0.019 (2)0.031 (3)0.006 (2)0.011 (2)0.003 (2)
C20.017 (2)0.023 (3)0.028 (3)0.006 (2)0.008 (2)0.003 (2)
C30.019 (3)0.020 (3)0.014 (3)0.0013 (18)0.006 (2)0.002 (2)
C40.021 (3)0.018 (2)0.016 (3)0.0027 (19)0.007 (2)0.001 (2)
C50.017 (2)0.016 (2)0.022 (3)0.0036 (19)0.007 (2)0.002 (2)
C60.024 (3)0.021 (2)0.018 (3)0.003 (2)0.001 (2)0.002 (2)
C70.019 (2)0.019 (2)0.022 (3)0.0019 (19)0.005 (2)0.003 (2)
C80.029 (3)0.019 (2)0.026 (3)0.001 (2)0.009 (2)0.002 (3)
C90.024 (3)0.020 (2)0.020 (3)0.009 (2)0.008 (2)0.008 (2)
C100.019 (3)0.022 (3)0.025 (3)0.000 (2)0.007 (2)0.009 (2)
C110.019 (3)0.015 (2)0.018 (3)0.0027 (19)0.004 (2)0.001 (2)
C120.031 (3)0.027 (3)0.040 (4)0.005 (2)0.020 (3)0.002 (3)
Geometric parameters (Å, º) top
Pt1—N22.005 (4)C9—C121.494 (7)
Pt1—N12.017 (5)C10—C111.383 (7)
Pt1—Cl12.2993 (13)C1—H10.9500
Pt1—Cl22.3023 (16)C2—H20.9500
N1—C51.336 (7)C4—H40.9500
N1—C11.343 (6)C5—H50.9500
N2—C111.359 (6)C6—H6A0.9800
N2—C71.363 (6)C6—H6B0.9800
C1—C21.361 (8)C6—H6C0.9800
C2—C31.408 (8)C7—H70.9500
C3—C41.401 (7)C8—H80.9500
C3—C61.517 (8)C10—H100.9500
C4—C51.382 (7)C11—H110.9500
C7—C81.366 (8)C12—H12A0.9800
C8—C91.392 (8)C12—H12B0.9800
C9—C101.384 (7)C12—H12C0.9800
Pt1···Cl1i4.1394 (15)C5···C12iii3.405 (7)
Pt1···Pt1i4.6508 (9)C7···C6iv3.474 (8)
Pt1···H11ii2.8554
N2—Pt1—N188.24 (18)C2—C1—H1119.0
N2—Pt1—Cl1175.95 (12)C1—C2—H2119.4
N1—Pt1—Cl188.73 (14)C3—C2—H2119.4
N2—Pt1—Cl291.01 (13)C5—C4—H4119.9
N1—Pt1—Cl2176.43 (12)C3—C4—H4119.9
Cl1—Pt1—Cl292.18 (5)N1—C5—H5118.9
C5—N1—C1118.7 (5)C4—C5—H5118.9
C5—N1—Pt1119.7 (4)C3—C6—H6A109.5
C1—N1—Pt1121.6 (4)C3—C6—H6B109.5
C11—N2—C7117.8 (4)H6A—C6—H6B109.5
C11—N2—Pt1122.4 (3)C3—C6—H6C109.5
C7—N2—Pt1119.8 (3)H6A—C6—H6C109.5
N1—C1—C2122.0 (5)H6B—C6—H6C109.5
C1—C2—C3121.2 (5)N2—C7—H7119.0
C4—C3—C2115.6 (5)C8—C7—H7119.0
C4—C3—C6122.7 (5)C7—C8—H8119.5
C2—C3—C6121.7 (5)C9—C8—H8119.5
C5—C4—C3120.2 (5)C11—C10—H10119.5
N1—C5—C4122.2 (5)C9—C10—H10119.5
N2—C7—C8122.1 (5)N2—C11—H11119.3
C7—C8—C9120.9 (5)C10—C11—H11119.3
C10—C9—C8116.6 (5)C9—C12—H12A109.5
C10—C9—C12122.6 (5)C9—C12—H12B109.5
C8—C9—C12120.8 (5)H12A—C12—H12B109.5
C11—C10—C9121.1 (5)C9—C12—H12C109.5
N2—C11—C10121.5 (5)H12A—C12—H12C109.5
N1—C1—H1119.0H12B—C12—H12C109.5
C5—N1—C1—C21.1 (8)C11—N2—C7—C80.7 (8)
N1—C1—C2—C31.1 (8)N2—C7—C8—C90.0 (9)
C1—C2—C3—C41.9 (8)C7—C8—C9—C101.1 (8)
C1—C2—C3—C6179.7 (5)C7—C8—C9—C12179.2 (6)
C2—C3—C4—C50.6 (7)C8—C9—C10—C111.6 (8)
C6—C3—C4—C5179.0 (5)C12—C9—C10—C11178.7 (5)
C1—N1—C5—C42.4 (7)C7—N2—C11—C100.1 (7)
C3—C4—C5—N11.6 (8)C9—C10—C11—N21.1 (8)
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x, y, z; (iii) x+1/2, y1/2, z; (iv) x1/2, y+1/2, z1/2.
 

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