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The coordination of Ru in the title compound, [Ru(C18H12N6)2](PF6)2, is octahedral. The coordination sphere is formed by six N atoms from the tridentate sites of two ligands that are meridionally oriented around the RuII ion. The locations of the donor atoms deviate substantially from an ideal octahedron. The Ru—N distances are in the range 1.983 (4)–2.111 (4) Å. The Ru atom occupies a special position with twofold rotational symmetry. One of the P atoms occupies a special position with twofold rotational symmetry and the other P atom is located on a special position at a centre of symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805012420/sj6074sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805012420/sj6074Isup2.hkl
Contains datablock I

CCDC reference: 272116

Key indicators

  • Single-crystal X-ray study
  • T = 358 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.058
  • wR factor = 0.137
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.61 mm PLAT431_ALERT_2_C Short Inter HL..A Contact F11 .. N2 .. 2.93 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact F11 .. C2 .. 2.91 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Bis[2,4-bis(2-pyridyl-κN)-6-(4-pyridyl)-1,3,5-triazine-κN3]ruthenium(II) bis(hexafluorophosphate) top
Crystal data top
[Ru(C18H12N6)2](PF6)2F(000) = 2024
Mr = 1015.68Dx = 1.779 Mg m3
Orthorhombic, PccaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2acCell parameters from 8243 reflections
a = 21.474 (11) Åθ = 4.9–52.5°
b = 11.008 (6) ŵ = 0.61 mm1
c = 16.044 (8) ÅT = 358 K
V = 3793 (3) Å3Block, red
Z = 40.61 × 0.29 × 0.08 mm
Data collection top
Bruker SMART CCD
diffractometer
3864 independent reflections
Radiation source: fine-focus sealed tube2935 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
Detector resolution: 8.192 pixels mm-1θmax = 26.4°, θmin = 1.9°
φ and ω scansh = 2626
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
k = 1311
Tmin = 0.709, Tmax = 0.953l = 1819
21050 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)] = 0.058Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H-atom parameters constrained
S = 1.16 w = 1/[σ2(Fo2) + (0.0303P)2 + 19.9599P]
where P = (Fo2 + 2Fc2)/3
3864 reflections(Δ/σ)max < 0.001
287 parametersΔρmax = 1.54 e Å3
0 restraintsΔρmin = 1.09 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
Ru0.25000.00000.09631 (4)0.02698 (16)
N10.31454 (19)0.1289 (3)0.0975 (3)0.0275 (9)
N20.3529 (2)0.3145 (4)0.0454 (3)0.0328 (10)
N30.40592 (19)0.2107 (4)0.1556 (3)0.0327 (10)
N40.31369 (19)0.0631 (4)0.1861 (3)0.0284 (10)
N50.2825 (2)0.1222 (4)0.0047 (3)0.0310 (10)
N60.5289 (3)0.5979 (5)0.1237 (4)0.0604 (17)
C10.3108 (2)0.2261 (5)0.0456 (3)0.0300 (12)
C20.3987 (2)0.3039 (5)0.1015 (4)0.0343 (12)
C30.3633 (2)0.1240 (4)0.1497 (3)0.0286 (11)
C40.3638 (2)0.0128 (5)0.2005 (3)0.0292 (11)
C50.4114 (2)0.0155 (5)0.2536 (3)0.0343 (12)
H50.44430.03820.26130.041*
C60.4100 (3)0.1253 (5)0.2958 (4)0.0420 (14)
H60.44220.14700.33160.050*
C70.3602 (3)0.2015 (5)0.2837 (4)0.0404 (14)
H70.35830.27520.31190.048*
C80.3129 (3)0.1690 (5)0.2295 (4)0.0362 (13)
H80.27940.22160.22250.043*
C90.3338 (3)0.1138 (5)0.0413 (4)0.0376 (13)
H90.35910.04590.03560.045*
C100.3504 (3)0.2032 (5)0.0973 (4)0.0455 (15)
H100.38680.19510.12820.055*
C110.3133 (3)0.3047 (5)0.1077 (4)0.0453 (15)
H110.32440.36550.14510.054*
C120.2599 (3)0.3136 (5)0.0615 (3)0.0363 (13)
H120.23410.38100.06720.044*
C130.2445 (3)0.2224 (4)0.0070 (3)0.0316 (11)
C140.4443 (3)0.4046 (5)0.1071 (4)0.0388 (14)
C150.4316 (3)0.5181 (5)0.0720 (4)0.0489 (16)
H150.39490.53130.04250.059*
C160.4748 (3)0.6107 (6)0.0821 (5)0.0560 (19)
H160.46580.68610.05890.067*
C170.5399 (3)0.4873 (7)0.1545 (5)0.0603 (18)
H170.57740.47480.18220.072*
C180.4995 (3)0.3901 (5)0.1482 (4)0.0457 (15)
H180.50970.31550.17170.055*
P10.25000.50000.20195 (12)0.0294 (4)
F110.29337 (14)0.3804 (3)0.20307 (19)0.0367 (7)
F120.29277 (15)0.5580 (3)0.2741 (2)0.0395 (8)
F130.29261 (17)0.5604 (3)0.1330 (2)0.0499 (9)
P20.50001.00000.00000.0312 (4)
F210.52292 (14)1.0763 (3)0.0790 (2)0.0410 (8)
F220.45790 (15)0.9182 (3)0.0601 (2)0.0437 (8)
F230.55729 (14)0.9068 (3)0.01248 (19)0.0367 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru0.0297 (3)0.0175 (3)0.0337 (3)0.0047 (3)0.0000.000
N10.033 (2)0.0179 (19)0.032 (2)0.0024 (17)0.0079 (19)0.0023 (18)
N20.038 (2)0.020 (2)0.040 (3)0.0053 (19)0.020 (2)0.0052 (19)
N30.031 (2)0.026 (2)0.041 (3)0.0054 (18)0.008 (2)0.011 (2)
N40.027 (2)0.024 (2)0.034 (2)0.0038 (18)0.0009 (18)0.0029 (19)
N50.037 (2)0.022 (2)0.035 (2)0.0034 (19)0.006 (2)0.0010 (19)
N60.061 (4)0.041 (3)0.079 (4)0.015 (3)0.021 (3)0.014 (3)
C10.035 (3)0.023 (2)0.031 (3)0.004 (2)0.012 (2)0.004 (2)
C20.035 (3)0.027 (3)0.042 (3)0.004 (2)0.017 (3)0.008 (2)
C30.028 (3)0.026 (2)0.032 (3)0.002 (2)0.008 (2)0.008 (2)
C40.032 (3)0.023 (3)0.032 (3)0.006 (2)0.007 (2)0.010 (2)
C50.028 (2)0.036 (3)0.038 (3)0.005 (2)0.001 (2)0.013 (3)
C60.037 (3)0.043 (3)0.045 (4)0.003 (3)0.011 (3)0.007 (3)
C70.045 (3)0.035 (3)0.041 (3)0.003 (3)0.014 (3)0.003 (3)
C80.038 (3)0.026 (3)0.045 (4)0.007 (2)0.005 (3)0.004 (2)
C90.039 (3)0.028 (3)0.045 (3)0.007 (2)0.004 (3)0.002 (3)
C100.045 (3)0.043 (3)0.048 (4)0.003 (3)0.000 (3)0.014 (3)
C110.055 (4)0.033 (3)0.047 (4)0.003 (3)0.007 (3)0.015 (3)
C120.039 (3)0.029 (3)0.041 (3)0.003 (2)0.013 (3)0.002 (2)
C130.038 (3)0.023 (2)0.035 (3)0.001 (2)0.013 (3)0.003 (2)
C140.041 (3)0.027 (3)0.049 (4)0.009 (2)0.019 (3)0.011 (3)
C150.047 (3)0.031 (3)0.069 (4)0.006 (3)0.015 (3)0.009 (3)
C160.060 (4)0.028 (3)0.080 (5)0.010 (3)0.018 (4)0.006 (3)
C170.058 (4)0.050 (4)0.073 (5)0.016 (4)0.012 (4)0.010 (4)
C180.047 (3)0.035 (3)0.056 (4)0.014 (3)0.006 (3)0.007 (3)
P10.0370 (9)0.0226 (8)0.0285 (10)0.0036 (9)0.0000.000
F110.0435 (18)0.0265 (15)0.0400 (18)0.0070 (14)0.0068 (14)0.0039 (14)
F120.0442 (18)0.0272 (16)0.047 (2)0.0053 (14)0.0103 (15)0.0031 (15)
F130.062 (2)0.0398 (19)0.048 (2)0.0053 (17)0.0183 (18)0.0110 (16)
P20.0341 (9)0.0279 (9)0.0317 (10)0.0045 (10)0.0024 (8)0.0041 (10)
F210.0401 (18)0.0398 (18)0.043 (2)0.0077 (14)0.0049 (15)0.0144 (15)
F220.0435 (19)0.0370 (18)0.051 (2)0.0034 (15)0.0091 (16)0.0037 (16)
F230.0381 (17)0.0349 (17)0.0372 (18)0.0099 (14)0.0001 (14)0.0047 (14)
Geometric parameters (Å, º) top
Ru—N1i1.983 (4)C9—C101.379 (8)
Ru—N11.983 (4)C9—H90.9300
Ru—N4i2.104 (4)C10—C111.382 (8)
Ru—N42.104 (4)C10—H100.9300
Ru—N5i2.111 (4)C11—C121.369 (8)
Ru—N52.111 (4)C11—H110.9300
N1—C31.342 (7)C12—C131.372 (7)
N1—C11.359 (7)C12—H120.9300
N2—C11.329 (6)C13—C1i1.458 (8)
N2—C21.338 (7)C14—C181.365 (9)
N3—C31.326 (6)C14—C151.397 (8)
N3—C21.353 (7)C15—C161.388 (8)
N4—C81.358 (7)C15—H150.9300
N4—C41.381 (6)C16—H160.9300
N5—C91.328 (7)C17—C181.382 (8)
N5—C131.385 (6)C17—H170.9300
N6—C171.335 (9)C18—H180.9300
N6—C161.348 (9)P1—F13ii1.582 (3)
C1—C13i1.458 (8)P1—F131.582 (3)
C2—C141.483 (7)P1—F121.610 (3)
C3—C41.470 (7)P1—F12ii1.610 (3)
C4—C51.367 (7)P1—F11ii1.613 (3)
C5—C61.386 (8)P1—F111.613 (3)
C5—H50.9300P2—F21iii1.599 (3)
C6—C71.372 (8)P2—F211.599 (3)
C6—H60.9300P2—F221.599 (3)
C7—C81.385 (7)P2—F22iii1.599 (3)
C7—H70.9300P2—F23iii1.614 (3)
C8—H80.9300P2—F231.614 (3)
N1i—Ru—N1178.9 (3)C11—C10—H10119.8
N1i—Ru—N4i77.00 (17)C12—C11—C10118.4 (6)
N1—Ru—N4i102.22 (16)C12—C11—H11120.8
N1i—Ru—N4102.22 (16)C10—C11—H11120.8
N1—Ru—N477.00 (17)C13—C12—C11119.6 (5)
N4i—Ru—N493.6 (2)C13—C12—H12120.2
N1i—Ru—N5i103.38 (17)C11—C12—H12120.2
N1—Ru—N5i77.41 (18)C12—C13—N5121.9 (5)
N4i—Ru—N5i92.97 (17)C12—C13—C1i123.0 (5)
N4—Ru—N5i154.38 (16)N5—C13—C1i115.1 (5)
N1i—Ru—N577.41 (18)C18—C14—C15118.0 (5)
N1—Ru—N5103.38 (17)C18—C14—C2121.0 (5)
N4i—Ru—N5154.38 (16)C15—C14—C2121.0 (6)
N4—Ru—N592.97 (17)C16—C15—C14118.6 (6)
N5i—Ru—N591.7 (2)C16—C15—H15120.7
C3—N1—C1117.4 (4)C14—C15—H15120.7
C3—N1—Ru121.5 (3)N6—C16—C15123.9 (7)
C1—N1—Ru121.1 (4)N6—C16—H16118.0
C1—N2—C2115.7 (5)C15—C16—H16118.0
C3—N3—C2114.9 (5)N6—C17—C18124.6 (7)
C8—N4—C4116.3 (5)N6—C17—H17117.7
C8—N4—Ru128.8 (3)C18—C17—H17117.7
C4—N4—Ru114.9 (3)C14—C18—C17119.3 (6)
C9—N5—C13117.9 (5)C14—C18—H18120.4
C9—N5—Ru128.1 (4)C17—C18—H18120.4
C13—N5—Ru114.0 (4)F13ii—P1—F1391.3 (3)
C17—N6—C16115.5 (6)F13ii—P1—F12178.2 (2)
N2—C1—N1122.6 (5)F13—P1—F1290.37 (19)
N2—C1—C13i125.0 (5)F13ii—P1—F12ii90.37 (19)
N1—C1—C13i112.4 (4)F13—P1—F12ii178.2 (2)
N2—C2—N3125.6 (5)F12—P1—F12ii88.0 (3)
N2—C2—C14117.4 (5)F13ii—P1—F11ii90.98 (17)
N3—C2—C14116.9 (5)F13—P1—F11ii89.91 (18)
N3—C3—N1123.7 (5)F12—P1—F11ii89.87 (16)
N3—C3—C4123.7 (5)F12ii—P1—F11ii89.21 (16)
N1—C3—C4112.6 (4)F13ii—P1—F1189.91 (18)
C5—C4—N4123.3 (5)F13—P1—F1190.98 (17)
C5—C4—C3122.7 (5)F12—P1—F1189.21 (16)
N4—C4—C3113.9 (4)F12ii—P1—F1189.87 (16)
C4—C5—C6119.2 (5)F11ii—P1—F11178.7 (3)
C4—C5—H5120.4F21iii—P2—F21180.00 (14)
C6—C5—H5120.4F21iii—P2—F2290.46 (18)
C7—C6—C5118.7 (5)F21—P2—F2289.54 (18)
C7—C6—H6120.7F21iii—P2—F22iii89.54 (18)
C5—C6—H6120.7F21—P2—F22iii90.46 (18)
C6—C7—C8120.2 (5)F22—P2—F22iii180.000 (1)
C6—C7—H7119.9F21iii—P2—F23iii90.07 (16)
C8—C7—H7119.9F21—P2—F23iii89.93 (16)
N4—C8—C7122.3 (5)F22—P2—F23iii90.11 (16)
N4—C8—H8118.8F22iii—P2—F23iii89.89 (16)
C7—C8—H8118.8F21iii—P2—F2389.93 (16)
N5—C9—C10121.8 (5)F21—P2—F2390.07 (16)
N5—C9—H9119.1F22—P2—F2389.89 (16)
C10—C9—H9119.1F22iii—P2—F2390.11 (16)
C9—C10—C11120.4 (6)F23iii—P2—F23180.0 (2)
C9—C10—H10119.8
N4i—Ru—N1—C388.7 (4)Ru—N1—C3—N3176.7 (4)
N4—Ru—N1—C32.2 (4)C1—N1—C3—C4177.7 (4)
N5i—Ru—N1—C3179.1 (4)Ru—N1—C3—C42.7 (6)
N5—Ru—N1—C392.2 (4)C8—N4—C4—C51.4 (7)
N4i—Ru—N1—C190.8 (4)Ru—N4—C4—C5176.8 (4)
N4—Ru—N1—C1178.2 (4)C8—N4—C4—C3178.0 (4)
N5i—Ru—N1—C10.5 (4)Ru—N4—C4—C30.2 (5)
N5—Ru—N1—C188.3 (4)N3—C3—C4—C55.5 (8)
N1i—Ru—N4—C84.0 (5)N1—C3—C4—C5175.2 (5)
N1—Ru—N4—C8176.8 (5)N3—C3—C4—N4177.9 (4)
N4i—Ru—N4—C881.5 (5)N1—C3—C4—N41.5 (6)
N5i—Ru—N4—C8173.9 (4)N4—C4—C5—C60.2 (8)
N5—Ru—N4—C873.7 (5)C3—C4—C5—C6176.5 (5)
N1i—Ru—N4—C4178.0 (3)C4—C5—C6—C70.9 (8)
N1—Ru—N4—C41.2 (3)C5—C6—C7—C80.7 (9)
N4i—Ru—N4—C4100.5 (4)C4—N4—C8—C71.6 (8)
N5i—Ru—N4—C44.0 (6)Ru—N4—C8—C7176.3 (4)
N5—Ru—N4—C4104.2 (4)C6—C7—C8—N40.6 (9)
N1i—Ru—N5—C9179.5 (5)C13—N5—C9—C102.0 (8)
N1—Ru—N5—C90.3 (5)Ru—N5—C9—C10177.7 (4)
N4i—Ru—N5—C9177.6 (4)N5—C9—C10—C110.5 (9)
N4—Ru—N5—C977.7 (5)C9—C10—C11—C120.4 (9)
N5i—Ru—N5—C977.1 (5)C10—C11—C12—C130.2 (9)
N1i—Ru—N5—C130.2 (3)C11—C12—C13—N51.7 (8)
N1—Ru—N5—C13179.4 (3)C11—C12—C13—C1i178.7 (5)
N4i—Ru—N5—C132.6 (6)C9—N5—C13—C122.6 (7)
N4—Ru—N5—C13102.1 (4)Ru—N5—C13—C12177.2 (4)
N5i—Ru—N5—C13103.1 (4)C9—N5—C13—C1i179.8 (5)
C2—N2—C1—N11.8 (7)Ru—N5—C13—C1i0.1 (5)
C2—N2—C1—C13i176.7 (5)N2—C2—C14—C18165.2 (5)
C3—N1—C1—N20.3 (7)N3—C2—C14—C1816.9 (8)
Ru—N1—C1—N2179.3 (4)N2—C2—C14—C1516.2 (8)
C3—N1—C1—C13i178.9 (4)N3—C2—C14—C15161.7 (5)
Ru—N1—C1—C13i0.7 (6)C18—C14—C15—C161.3 (9)
C1—N2—C2—N31.6 (7)C2—C14—C15—C16177.3 (5)
C1—N2—C2—C14176.1 (4)C17—N6—C16—C151.1 (10)
C3—N3—C2—N20.8 (7)C14—C15—C16—N60.4 (10)
C3—N3—C2—C14178.4 (4)C16—N6—C17—C181.7 (11)
C2—N3—C3—N13.1 (7)C15—C14—C18—C170.8 (9)
C2—N3—C3—C4177.6 (5)C2—C14—C18—C17177.9 (6)
C1—N1—C3—N32.9 (7)N6—C17—C18—C140.8 (11)
Symmetry codes: (i) x+1/2, y, z; (ii) x+1/2, y+1, z; (iii) x+1, y+2, z.
 

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