Download citation
Download citation
link to html
The title compound, [PtCl2(C30H26N2OP2)], is a mononuclear PtII complex. The Pt atom is coordinated by one pyridine N atom, one P atom and two Cl atoms, which form a distorted square plane around the PtII atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806022148/hk2056sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806022148/hk2056Isup2.hkl
Contains datablock I

CCDC reference: 613724

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.025
  • wR factor = 0.051
  • Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.97 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C14 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C22 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.01
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.37 From the CIF: _reflns_number_total 4221 Count of symmetry unique reflns 3131 Completeness (_total/calc) 134.81% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1090 Fraction of Friedel pairs measured 0.348 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 4 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.

Dichloro{N-(diphenylphosphino)-N-[(diphenylphosphoryl)methyl]pyridin-2-amine- κ2N,N'}platinum(II) top
Crystal data top
[PtCl2(C30H26N2OP2)]F(000) = 740
Mr = 758.46Dx = 1.735 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 4826 reflections
a = 8.3946 (9) Åθ = 2.4–26.3°
b = 11.4865 (12) ŵ = 5.15 mm1
c = 15.0673 (17) ÅT = 294 K
β = 91.789 (2)°Monoclinic, colourless
V = 1452.1 (3) Å30.24 × 0.20 × 0.10 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
4221 independent reflections
Radiation source: fine-focus sealed tube3839 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
φ and ω scansθmax = 26.4°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.332, Tmax = 0.600k = 814
8226 measured reflectionsl = 1818
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)] = 0.025H-atom parameters constrained
wR(F2) = 0.051 w = 1/[σ2(Fo2)]
where P = (Fo2 + 2Fc2)/3
S = 0.91(Δ/σ)max = 0.003
4221 reflectionsΔρmax = 0.65 e Å3
344 parametersΔρmin = 0.67 e Å3
1 restraintAbsolute structure: Flack (1983), with 1107 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.000 (6)
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
Pt10.61638 (2)0.75242 (3)0.841384 (12)0.03265 (6)
P10.40029 (16)0.72591 (13)0.76018 (9)0.0294 (4)
P20.10335 (17)0.99869 (13)0.72888 (11)0.0356 (3)
Cl10.84190 (17)0.7722 (2)0.93870 (11)0.0536 (6)
Cl20.7686 (2)0.64289 (18)0.74935 (13)0.0609 (5)
O10.2499 (5)1.0656 (3)0.7527 (3)0.0483 (11)
N10.4722 (6)0.8501 (4)0.9173 (3)0.0355 (11)
N20.2713 (5)0.8167 (4)0.8088 (3)0.0302 (10)
C10.5197 (8)0.8986 (6)0.9948 (5)0.0548 (18)
H10.62490.88801.01440.066*
C20.4218 (10)0.9623 (7)1.0461 (5)0.065 (2)
H20.46080.99701.09820.078*
C30.2663 (9)0.9746 (5)1.0205 (5)0.0518 (17)
H30.19691.01591.05570.062*
C40.2123 (7)0.9251 (5)0.9419 (4)0.0431 (15)
H40.10580.93200.92380.052*
C50.3177 (7)0.8653 (5)0.8902 (4)0.0326 (12)
C60.3166 (7)0.5808 (4)0.7679 (4)0.0331 (13)
C70.3929 (8)0.4896 (5)0.7269 (5)0.0493 (16)
H70.47940.50420.69140.059*
C80.3400 (10)0.3759 (6)0.7388 (5)0.063 (2)
H80.39120.31450.71130.076*
C90.2150 (10)0.3549 (6)0.7900 (6)0.071 (2)
H90.17880.27900.79650.085*
C100.1404 (9)0.4431 (6)0.8324 (5)0.066 (2)
H100.05600.42690.86890.079*
C110.1901 (8)0.5566 (5)0.8212 (5)0.0465 (16)
H110.13810.61690.84960.056*
C120.3973 (6)0.7578 (12)0.6423 (3)0.0366 (15)
C130.4892 (9)0.8482 (7)0.6134 (5)0.066 (2)
H130.55480.88870.65350.079*
C140.4846 (11)0.8792 (9)0.5252 (7)0.096 (3)
H140.54290.94290.50640.115*
C150.3936 (11)0.8161 (8)0.4646 (6)0.078 (2)
H150.39630.83350.40440.093*
C160.3000 (10)0.7283 (10)0.4933 (5)0.075 (3)
H160.23510.68750.45300.090*
C170.3010 (8)0.6994 (5)0.5824 (4)0.0532 (18)
H170.23560.63980.60180.064*
C180.1139 (6)0.8450 (4)0.7684 (4)0.0340 (13)
H18A0.03260.83240.81170.041*
H18B0.09210.79320.71870.041*
C190.0732 (7)1.0594 (5)0.7764 (5)0.0445 (16)
C200.0578 (9)1.1191 (6)0.8576 (5)0.0586 (19)
H200.04231.12930.88460.070*
C210.1928 (11)1.1630 (7)0.8976 (7)0.083 (3)
H210.18331.20260.95130.099*
C220.3413 (11)1.1470 (9)0.8565 (8)0.097 (3)
H220.43131.17840.88180.116*
C230.3559 (9)1.0872 (7)0.7816 (8)0.078 (3)
H230.45631.07470.75550.093*
C240.2227 (8)1.0436 (6)0.7421 (6)0.063 (2)
H240.23591.00150.68970.076*
C250.0672 (8)0.9897 (5)0.6108 (5)0.0457 (16)
C260.1478 (11)1.0670 (7)0.5593 (6)0.072 (2)
H260.21751.12010.58620.086*
C270.1265 (14)1.0668 (10)0.4671 (7)0.096 (3)
H270.18001.12070.43290.115*
C280.0265 (15)0.9870 (11)0.4270 (6)0.095 (3)
H280.01400.98450.36550.114*
C290.0549 (12)0.9106 (8)0.4793 (7)0.080 (3)
H290.12520.85770.45260.096*
C300.0348 (9)0.9110 (7)0.5692 (5)0.063 (2)
H300.09020.85780.60300.075*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02806 (10)0.03980 (10)0.02987 (10)0.00305 (14)0.00286 (7)0.00120 (15)
P10.0278 (6)0.0332 (12)0.0271 (7)0.0004 (6)0.0014 (5)0.0010 (6)
P20.0296 (8)0.0308 (7)0.0465 (10)0.0004 (6)0.0001 (7)0.0018 (6)
Cl10.0345 (7)0.082 (2)0.0435 (9)0.0110 (8)0.0096 (6)0.0011 (9)
Cl20.0393 (9)0.0851 (12)0.0585 (12)0.0130 (8)0.0025 (8)0.0204 (9)
O10.042 (3)0.036 (2)0.067 (3)0.0045 (18)0.000 (2)0.003 (2)
N10.036 (3)0.037 (3)0.033 (3)0.002 (2)0.003 (2)0.003 (2)
N20.034 (3)0.028 (2)0.029 (3)0.0005 (19)0.003 (2)0.0055 (19)
C10.051 (4)0.066 (4)0.047 (4)0.005 (3)0.014 (3)0.020 (3)
C20.070 (5)0.069 (5)0.055 (5)0.009 (4)0.008 (4)0.029 (4)
C30.058 (4)0.049 (4)0.049 (4)0.002 (3)0.010 (3)0.015 (3)
C40.036 (3)0.042 (3)0.052 (4)0.005 (3)0.005 (3)0.009 (3)
C50.037 (3)0.029 (3)0.032 (3)0.007 (2)0.002 (3)0.002 (2)
C60.031 (3)0.031 (3)0.037 (3)0.004 (2)0.007 (3)0.001 (2)
C70.063 (4)0.038 (3)0.048 (4)0.002 (3)0.011 (3)0.002 (3)
C80.087 (6)0.029 (3)0.074 (6)0.004 (3)0.011 (5)0.014 (3)
C90.086 (6)0.031 (4)0.095 (7)0.014 (4)0.003 (5)0.006 (4)
C100.072 (5)0.048 (4)0.079 (6)0.015 (3)0.019 (5)0.012 (4)
C110.049 (4)0.039 (3)0.052 (4)0.001 (3)0.007 (3)0.002 (3)
C120.038 (3)0.039 (4)0.033 (3)0.011 (4)0.003 (2)0.007 (4)
C130.064 (5)0.082 (5)0.052 (5)0.031 (4)0.002 (4)0.020 (4)
C140.093 (7)0.119 (8)0.076 (7)0.048 (6)0.006 (6)0.052 (6)
C150.081 (6)0.117 (7)0.036 (5)0.006 (5)0.005 (4)0.017 (4)
C160.084 (5)0.109 (9)0.031 (4)0.013 (6)0.017 (4)0.000 (5)
C170.065 (5)0.058 (4)0.036 (4)0.013 (3)0.012 (3)0.005 (3)
C180.027 (3)0.036 (3)0.039 (3)0.002 (2)0.004 (2)0.000 (2)
C190.041 (4)0.028 (3)0.064 (5)0.002 (2)0.005 (3)0.000 (3)
C200.062 (5)0.048 (4)0.066 (5)0.000 (3)0.004 (4)0.004 (3)
C210.083 (7)0.073 (5)0.094 (7)0.022 (5)0.028 (5)0.015 (5)
C220.054 (6)0.094 (7)0.144 (11)0.016 (5)0.030 (6)0.027 (7)
C230.037 (4)0.061 (5)0.135 (9)0.002 (3)0.006 (5)0.010 (5)
C240.039 (4)0.053 (4)0.096 (6)0.003 (3)0.001 (4)0.022 (4)
C250.042 (4)0.050 (4)0.045 (4)0.016 (3)0.001 (3)0.010 (3)
C260.087 (6)0.071 (5)0.057 (6)0.000 (4)0.001 (5)0.022 (4)
C270.119 (9)0.116 (9)0.054 (7)0.036 (7)0.018 (7)0.045 (6)
C280.128 (10)0.112 (9)0.043 (6)0.053 (7)0.003 (6)0.009 (6)
C290.096 (7)0.087 (6)0.054 (6)0.022 (5)0.026 (6)0.004 (5)
C300.062 (5)0.076 (6)0.049 (5)0.020 (4)0.011 (4)0.004 (4)
Geometric parameters (Å, º) top
Pt1—N12.030 (5)C12—C131.374 (12)
Pt1—P12.1775 (13)C13—C141.375 (11)
Pt1—Cl22.2912 (17)C13—H130.9300
Pt1—Cl12.3691 (14)C14—C151.378 (13)
P1—N21.687 (5)C14—H140.9300
P1—C121.812 (6)C15—C161.358 (12)
P1—C61.813 (5)C15—H150.9300
P2—O11.485 (4)C16—C171.383 (9)
P2—C251.798 (7)C16—H160.9300
P2—C191.806 (6)C17—H170.9300
P2—C181.864 (5)C18—H18A0.9700
N1—C11.344 (8)C18—H18B0.9700
N1—C51.358 (7)C19—C241.354 (9)
N2—C51.391 (7)C19—C201.405 (10)
N2—C181.474 (6)C20—C211.394 (10)
C1—C21.360 (10)C20—H200.9300
C1—H10.9300C21—C221.387 (13)
C2—C31.357 (9)C21—H210.9300
C2—H20.9300C22—C231.324 (13)
C3—C41.378 (9)C22—H220.9300
C3—H30.9300C23—C241.377 (11)
C4—C51.381 (8)C23—H230.9300
C4—H40.9300C24—H240.9300
C6—C111.380 (8)C25—C261.371 (10)
C6—C71.383 (8)C25—C301.382 (10)
C7—C81.393 (9)C26—C271.396 (14)
C7—H70.9300C26—H260.9300
C8—C91.343 (11)C27—C281.370 (15)
C8—H80.9300C27—H270.9300
C9—C101.360 (11)C28—C291.375 (14)
C9—H90.9300C28—H280.9300
C10—C111.381 (9)C29—C301.360 (12)
C10—H100.9300C29—H290.9300
C11—H110.9300C30—H300.9300
C12—C171.369 (10)
N1—Pt1—P183.85 (13)C13—C12—P1118.3 (6)
N1—Pt1—Cl2176.78 (14)C12—C13—C14120.2 (7)
P1—Pt1—Cl293.08 (6)C12—C13—H13119.9
N1—Pt1—Cl194.44 (14)C14—C13—H13119.9
P1—Pt1—Cl1175.40 (7)C13—C14—C15120.2 (7)
Cl2—Pt1—Cl188.70 (7)C13—C14—H14119.9
N2—P1—C12108.1 (4)C15—C14—H14119.9
N2—P1—C6106.6 (2)C16—C15—C14119.6 (8)
C12—P1—C6104.7 (4)C16—C15—H15120.2
N2—P1—Pt1101.78 (16)C14—C15—H15120.2
C12—P1—Pt1120.5 (2)C15—C16—C17120.1 (8)
C6—P1—Pt1114.21 (18)C15—C16—H16119.9
O1—P2—C25112.4 (3)C17—C16—H16119.9
O1—P2—C19112.9 (3)C12—C17—C16120.5 (7)
C25—P2—C19107.4 (3)C12—C17—H17119.7
O1—P2—C18112.5 (2)C16—C17—H17119.7
C25—P2—C18105.5 (3)N2—C18—P2112.0 (3)
C19—P2—C18105.7 (3)N2—C18—H18A109.2
C1—N1—C5117.6 (5)P2—C18—H18A109.2
C1—N1—Pt1123.6 (4)N2—C18—H18B109.2
C5—N1—Pt1118.8 (4)P2—C18—H18B109.2
C5—N2—C18119.9 (4)H18A—C18—H18B107.9
C5—N2—P1117.7 (4)C24—C19—C20117.2 (6)
C18—N2—P1122.4 (4)C24—C19—P2124.0 (5)
N1—C1—C2123.3 (6)C20—C19—P2118.6 (5)
N1—C1—H1118.4C21—C20—C19120.0 (8)
C2—C1—H1118.4C21—C20—H20120.0
C3—C2—C1119.2 (6)C19—C20—H20120.0
C3—C2—H2120.4C22—C21—C20119.4 (9)
C1—C2—H2120.4C22—C21—H21120.3
C2—C3—C4119.3 (6)C20—C21—H21120.3
C2—C3—H3120.3C23—C22—C21120.5 (8)
C4—C3—H3120.3C23—C22—H22119.8
C3—C4—C5119.4 (6)C21—C22—H22119.8
C3—C4—H4120.3C22—C23—C24120.1 (8)
C5—C4—H4120.3C22—C23—H23119.9
N1—C5—C4121.1 (5)C24—C23—H23119.9
N1—C5—N2116.9 (5)C19—C24—C23122.8 (8)
C4—C5—N2122.0 (5)C19—C24—H24118.6
C11—C6—C7118.9 (5)C23—C24—H24118.6
C11—C6—P1121.9 (4)C26—C25—C30118.4 (8)
C7—C6—P1118.8 (5)C26—C25—P2116.9 (6)
C6—C7—C8119.9 (7)C30—C25—P2124.7 (6)
C6—C7—H7120.0C25—C26—C27120.8 (9)
C8—C7—H7120.0C25—C26—H26119.6
C9—C8—C7120.0 (7)C27—C26—H26119.6
C9—C8—H8120.0C28—C27—C26119.8 (10)
C7—C8—H8120.0C28—C27—H27120.1
C8—C9—C10121.0 (7)C26—C27—H27120.1
C8—C9—H9119.5C27—C28—C29118.9 (9)
C10—C9—H9119.5C27—C28—H28120.5
C9—C10—C11120.0 (7)C29—C28—H28120.5
C9—C10—H10120.0C30—C29—C28121.3 (10)
C11—C10—H10120.0C30—C29—H29119.3
C6—C11—C10120.1 (6)C28—C29—H29119.3
C6—C11—H11119.9C29—C30—C25120.7 (9)
C10—C11—H11119.9C29—C30—H30119.7
C17—C12—C13119.2 (6)C25—C30—H30119.7
C17—C12—P1122.5 (7)
N1—Pt1—P1—N26.6 (2)C6—P1—C12—C1719.9 (8)
Cl2—Pt1—P1—N2172.42 (18)Pt1—P1—C12—C17150.3 (6)
N1—Pt1—P1—C12126.1 (5)N2—P1—C12—C1383.0 (7)
Cl2—Pt1—P1—C1252.9 (5)C6—P1—C12—C13163.7 (7)
N1—Pt1—P1—C6107.8 (3)Pt1—P1—C12—C1333.3 (9)
Cl2—Pt1—P1—C673.2 (2)C17—C12—C13—C140.2 (14)
P1—Pt1—N1—C1175.1 (5)P1—C12—C13—C14176.8 (8)
Cl1—Pt1—N1—C10.6 (5)C12—C13—C14—C153.2 (16)
P1—Pt1—N1—C53.0 (4)C13—C14—C15—C164.6 (16)
Cl1—Pt1—N1—C5178.7 (4)C14—C15—C16—C172.6 (15)
C12—P1—N2—C5138.7 (5)C13—C12—C17—C162.2 (13)
C6—P1—N2—C5109.1 (4)P1—C12—C17—C16178.6 (7)
Pt1—P1—N2—C510.8 (4)C15—C16—C17—C120.8 (14)
C12—P1—N2—C1841.4 (5)C5—N2—C18—P269.9 (6)
C6—P1—N2—C1870.7 (4)P1—N2—C18—P2110.2 (4)
Pt1—P1—N2—C18169.4 (3)O1—P2—C18—N25.0 (5)
C5—N1—C1—C20.8 (10)C25—P2—C18—N2117.9 (4)
Pt1—N1—C1—C2178.8 (6)C19—P2—C18—N2128.6 (4)
N1—C1—C2—C32.7 (12)O1—P2—C19—C24155.5 (6)
C1—C2—C3—C41.9 (11)C25—P2—C19—C2431.0 (7)
C2—C3—C4—C50.8 (10)C18—P2—C19—C2481.2 (6)
C1—N1—C5—C42.0 (8)O1—P2—C19—C2029.8 (6)
Pt1—N1—C5—C4176.2 (4)C25—P2—C19—C20154.2 (5)
C1—N1—C5—N2178.7 (5)C18—P2—C19—C2093.6 (5)
Pt1—N1—C5—N23.2 (6)C24—C19—C20—C212.4 (10)
C3—C4—C5—N12.8 (9)P2—C19—C20—C21177.5 (6)
C3—C4—C5—N2177.9 (6)C19—C20—C21—C220.0 (12)
C18—N2—C5—N1170.3 (4)C20—C21—C22—C232.3 (15)
P1—N2—C5—N19.9 (6)C21—C22—C23—C242.1 (16)
C18—N2—C5—C410.4 (8)C20—C19—C24—C232.6 (11)
P1—N2—C5—C4169.4 (4)P2—C19—C24—C23177.5 (6)
N2—P1—C6—C1112.1 (6)C22—C23—C24—C190.4 (14)
C12—P1—C6—C11126.6 (6)O1—P2—C25—C2616.6 (7)
Pt1—P1—C6—C1199.4 (5)C19—P2—C25—C26108.1 (6)
N2—P1—C6—C7175.2 (5)C18—P2—C25—C26139.5 (6)
C12—P1—C6—C760.7 (5)O1—P2—C25—C30163.3 (6)
Pt1—P1—C6—C773.3 (5)C19—P2—C25—C3072.0 (6)
C11—C6—C7—C81.0 (10)C18—P2—C25—C3040.4 (6)
P1—C6—C7—C8173.9 (5)C30—C25—C26—C270.5 (12)
C6—C7—C8—C90.0 (11)P2—C25—C26—C27179.6 (7)
C7—C8—C9—C101.5 (13)C25—C26—C27—C281.4 (16)
C8—C9—C10—C111.8 (13)C26—C27—C28—C292.0 (16)
C7—C6—C11—C100.6 (10)C27—C28—C29—C301.8 (15)
P1—C6—C11—C10173.3 (5)C28—C29—C30—C250.9 (13)
C9—C10—C11—C60.8 (12)C26—C25—C30—C290.2 (11)
N2—P1—C12—C1793.4 (9)P2—C25—C30—C29179.9 (6)
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds