Literature DB >> 23634018

cis,cis,cis-(Acetato-κ(2) O,O')bis-[1,2-bis-(diphenyl-phosphan-yl)ethane-κ(2) P,P']ruthenium(II) 0.75-trifluoro-methane-sulfonate 0.25-chloride.

João Figueira1, João Rodrigues, Arto Valkonen.   

Abstract

In the title Ru(II) carboxyl-ate compound, [Ru(C2H3O2)(C26H24P2)2](CF3O3S)0.75Cl0.25, the distorted tris-bidentate octa-hedral stereochemistry about the Ru(II) atom in the complex cation comprises four P-atom donors from two 1,2-bis-(diphenyl-phosphan-yl)ethane ligands [Ru-P = 2.2881 (13)-2.3791 (13) Å] and two O-atom donors from the acetate ligand [Ru-O = 2.191 (3) and 2.202 (3) Å]. The disordered counter-anions are located on the same site in the structure in a 3:1 ratio, the expanded formula comprising four complex cations, three trifluoro-methane-sulfonate anions and one chloride anion, with two such formula units in the unit cell.

Entities:  

Year:  2013        PMID: 23634018      PMCID: PMC3629500          DOI: 10.1107/S160053681300737X

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For applications of RuII carboxyl­ate complexes, see: Kilbas et al. (2012 ▶); Mikuriya et al. (2011 ▶); Hiett et al. (2011 ▶); Liu et al. (2012 ▶). For similar complexes, see: Holle et al. (1997 ▶); Wyman et al. (2004 ▶); Lucas et al. (2000 ▶).

Experimental

Crystal data

[Ru(C2H3O2)(C26H24P2)2](CF3O3S)0.75Cl0.25 M = 4310.25 Orthorhombic, a = 15.7463 (2) Å b = 21.8914 (3) Å c = 28.6122 (4) Å V = 9862.9 (2) Å3 Z = 2 Mo Kα radiation μ = 0.55 mm−1 T = 173 K 0.25 × 0.20 × 0.15 mm

Data collection

Bruker–Nonius KappaCCD diffractometer with APEXII detector Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997 ▶) T min = 0.875, T max = 0.922 16563 measured reflections 8662 independent reflections 7095 reflections with I > 2σ(I) R int = 0.036

Refinement

R[F 2 > 2σ(F 2)] = 0.061 wR(F 2) = 0.148 S = 1.13 8662 reflections 626 parameters 7 restraints H-atom parameters constrained Δρmax = 0.90 e Å−3 Δρmin = −1.04 e Å−3 Data collection: COLLECT (Bruker, 2004 ▶); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997 ▶); data reduction: DENZO-SMN; program(s) used to solve structure: SHELXS86 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▶); software used to prepare material for publication: WinGX (Farrugia, 2012 ▶). Click here for additional data file. Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S160053681300737X/zs2249sup1.cif Click here for additional data file. Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681300737X/zs2249Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Ru(C2H3O2)(C26H24P2)2](CF3O3S)0.75Cl0.25F(000) = 4432
Mr = 4310.25Dx = 1.451 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 137403 reflections
a = 15.7463 (2) Åθ = 2.9–28.3°
b = 21.8914 (3) ŵ = 0.55 mm1
c = 28.6122 (4) ÅT = 173 K
V = 9862.9 (2) Å3Prism, green-yellow
Z = 20.25 × 0.20 × 0.15 mm
Bruker–Nonius KappaCCD diffractometer with APEXII detector8662 independent reflections
Radiation source: fine-focus sealed tube7095 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
Detector resolution: 9 pixels mm-1θmax = 25.0°, θmin = 3.0°
CCD rotation images, thick slices scansh = −18→18
Absorption correction: multi-scan (DENZO-SMN; Otwinowski & Minor, 1997)k = −25→26
Tmin = 0.875, Tmax = 0.922l = −33→34
16563 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.061Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.148H-atom parameters constrained
S = 1.13w = 1/[σ2(Fo2) + (0.0484P)2 + 43.975P] where P = (Fo2 + 2Fc2)/3
8662 reflections(Δ/σ)max = 0.001
626 parametersΔρmax = 0.90 e Å3
7 restraintsΔρmin = −1.04 e Å3
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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 > 2σ(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.
xyzUiso*/UeqOcc. (<1)
Ru10.24211 (2)0.986017 (17)0.615267 (13)0.02161 (12)
P10.21047 (8)1.02120 (6)0.68978 (4)0.0250 (3)
P20.38185 (8)0.98385 (6)0.64581 (4)0.0256 (3)
P30.23401 (8)1.08350 (6)0.58676 (4)0.0234 (3)
P40.10573 (8)0.97601 (6)0.58030 (5)0.0268 (3)
O10.2933 (2)0.93092 (15)0.55788 (12)0.0289 (8)
O20.2383 (2)0.88552 (15)0.61809 (11)0.0268 (8)
C10.1295 (3)1.0776 (2)0.70689 (18)0.0318 (12)
C20.0460 (4)1.0689 (3)0.6930 (2)0.0388 (13)
H20.03231.03490.67380.047*
C3−0.0182 (4)1.1088 (3)0.7068 (2)0.0468 (16)
H3−0.07471.10280.69620.056*
C40.0006 (5)1.1572 (3)0.7358 (2)0.0533 (18)
H4−0.04291.18420.74580.064*
C50.0833 (5)1.1659 (3)0.7503 (2)0.0517 (17)
H50.09631.19890.77060.062*
C60.1477 (4)1.1270 (2)0.73574 (19)0.0400 (14)
H60.20451.13420.74550.048*
C70.1886 (3)0.9611 (2)0.73337 (16)0.0255 (11)
C80.1589 (3)0.9772 (2)0.77776 (17)0.0314 (12)
H80.14931.01890.78500.038*
C90.1434 (3)0.9330 (3)0.81120 (18)0.0339 (12)
H90.12290.94450.84110.041*
C100.1576 (3)0.8718 (3)0.80126 (18)0.0351 (13)
H100.14570.84120.82390.042*
C110.1893 (4)0.8560 (2)0.75789 (18)0.0346 (13)
H110.20150.81440.75120.042*
C120.2035 (3)0.8997 (2)0.72447 (17)0.0295 (11)
H120.22400.88770.69460.035*
C130.3081 (3)1.0540 (2)0.71472 (17)0.0297 (12)
H13A0.32161.09320.69920.036*
H13B0.30041.06180.74850.036*
C140.3806 (3)1.0085 (3)0.70718 (17)0.0329 (12)
H14A0.37270.97260.72780.039*
H14B0.43551.02790.71520.039*
C150.4262 (3)0.9063 (2)0.64697 (19)0.0315 (12)
C160.4122 (4)0.8679 (3)0.6845 (2)0.0433 (14)
H160.38240.88260.71110.052*
C170.4413 (4)0.8082 (3)0.6836 (3)0.0560 (18)
H170.43160.78250.70980.067*
C180.4840 (4)0.7855 (3)0.6453 (3)0.0528 (18)
H180.50280.74420.64480.063*
C190.4992 (4)0.8237 (3)0.6078 (3)0.0502 (16)
H190.52910.80870.58130.060*
C200.4711 (4)0.8837 (2)0.6086 (2)0.0375 (13)
H200.48250.90970.58270.045*
C210.4649 (3)1.0279 (2)0.61657 (17)0.0265 (11)
C220.5263 (4)1.0605 (3)0.6399 (2)0.0424 (14)
H220.52661.06100.67310.051*
C230.5880 (4)1.0928 (3)0.6155 (3)0.0597 (19)
H230.63111.11420.63210.072*
C240.5868 (4)1.0939 (3)0.5674 (3)0.0537 (17)
H240.62851.11650.55070.064*
C250.5254 (4)1.0622 (3)0.5436 (2)0.0428 (15)
H250.52451.06300.51040.051*
C260.4646 (3)1.0292 (2)0.56764 (18)0.0316 (12)
H260.42241.00720.55090.038*
C270.2689 (3)1.0974 (2)0.52628 (17)0.0283 (11)
C280.2936 (3)1.0509 (2)0.49636 (17)0.0287 (11)
H280.29791.01020.50770.034*
C290.3120 (4)1.0635 (3)0.44953 (19)0.0384 (13)
H290.32961.03150.42930.046*
C300.3045 (5)1.1219 (3)0.4330 (2)0.0507 (17)
H300.31571.13010.40100.061*
C310.2809 (5)1.1685 (3)0.4622 (2)0.0565 (19)
H310.27701.20910.45050.068*
C320.2627 (4)1.1568 (3)0.5087 (2)0.0448 (15)
H320.24601.18920.52880.054*
C330.2783 (3)1.1506 (2)0.61595 (16)0.0230 (10)
C340.3646 (3)1.1632 (2)0.6107 (2)0.0330 (12)
H340.39821.13810.59100.040*
C350.4020 (4)1.2121 (2)0.6338 (2)0.0385 (13)
H350.46101.21990.63040.046*
C360.3526 (4)1.2493 (2)0.6619 (2)0.0382 (13)
H360.37761.28280.67790.046*
C370.2670 (4)1.2376 (2)0.6667 (2)0.0376 (13)
H370.23331.26340.68600.045*
C380.2296 (3)1.1890 (2)0.64379 (17)0.0313 (12)
H380.17041.18180.64710.038*
C390.1203 (3)1.1014 (2)0.57906 (18)0.0296 (11)
H39A0.09261.10610.60990.036*
H39B0.11381.14010.56160.036*
C400.0794 (3)1.0492 (2)0.55215 (18)0.0316 (12)
H40A0.10031.04920.51950.038*
H40B0.01701.05470.55150.038*
C410.0981 (3)0.9187 (2)0.53316 (18)0.0321 (12)
C420.1437 (3)0.9273 (3)0.49147 (19)0.0354 (13)
H420.17610.96350.48710.042*
C430.1415 (4)0.8832 (3)0.4565 (2)0.0426 (15)
H430.17190.88960.42820.051*
C440.0952 (4)0.8303 (3)0.4626 (2)0.0533 (18)
H440.09400.80010.43870.064*
C450.0508 (5)0.8214 (3)0.5037 (3)0.0588 (19)
H450.01890.78500.50780.071*
C460.0521 (4)0.8646 (3)0.5387 (2)0.0468 (15)
H460.02150.85760.56680.056*
C470.0162 (3)0.9537 (3)0.61700 (18)0.0330 (12)
C48−0.0656 (4)0.9769 (3)0.6110 (2)0.0489 (16)
H48−0.07721.00490.58650.059*
C49−0.1296 (4)0.9587 (4)0.6410 (2)0.065 (2)
H49−0.18500.97520.63740.077*
C50−0.1147 (4)0.9174 (4)0.6759 (2)0.0580 (19)
H50−0.15950.90560.69620.070*
C51−0.0346 (4)0.8929 (3)0.6816 (2)0.0502 (16)
H51−0.02430.86370.70550.060*
C520.0317 (4)0.9112 (3)0.6520 (2)0.0400 (14)
H520.08700.89450.65590.048*
C530.2719 (3)0.8818 (2)0.57815 (17)0.0269 (11)
C540.2851 (4)0.8208 (2)0.5550 (2)0.0386 (13)
H54A0.32870.82460.53070.058*0.50
H54B0.23170.80730.54080.058*0.50
H54C0.30350.79090.57830.058*0.50
H54D0.24720.79060.56920.058*0.50
H54E0.34420.80790.55910.058*0.50
H54F0.27240.82430.52150.058*0.50
S10.71959 (16)0.70092 (13)0.66161 (10)0.0689 (7)0.75
F10.8095 (8)0.7154 (5)0.5899 (3)0.299 (12)0.75
F20.8041 (9)0.7953 (3)0.6335 (4)0.279 (10)0.75
F30.8855 (5)0.7204 (6)0.6522 (3)0.225 (6)0.75
O30.7261 (3)0.6357 (2)0.6583 (2)0.0504 (15)0.75
O40.6611 (4)0.7297 (4)0.6355 (2)0.081 (2)0.75
O50.7051 (7)0.7148 (3)0.7085 (2)0.103 (3)0.75
C550.8117 (3)0.7352 (3)0.6335 (2)0.0689 (7)0.75
Cl10.8005 (6)0.7210 (6)0.6672 (4)0.108 (4)0.25
U11U22U33U12U13U23
Ru10.0256 (2)0.0248 (2)0.0145 (2)0.00014 (16)−0.00011 (15)−0.00065 (16)
P10.0301 (7)0.0292 (7)0.0157 (6)0.0006 (5)0.0028 (5)−0.0011 (5)
P20.0269 (6)0.0310 (7)0.0188 (6)0.0010 (6)−0.0008 (5)−0.0006 (5)
P30.0282 (7)0.0255 (6)0.0164 (6)0.0016 (5)0.0026 (5)−0.0005 (5)
P40.0275 (7)0.0320 (7)0.0210 (7)−0.0015 (5)−0.0032 (5)−0.0002 (6)
O10.0340 (19)0.0292 (19)0.0236 (19)0.0007 (15)−0.0014 (15)−0.0037 (15)
O20.0330 (19)0.0274 (18)0.0202 (18)0.0001 (15)−0.0003 (15)−0.0016 (14)
C10.042 (3)0.032 (3)0.021 (3)0.004 (2)0.013 (2)0.007 (2)
C20.045 (3)0.042 (3)0.030 (3)0.007 (3)0.010 (3)0.001 (3)
C30.044 (3)0.052 (4)0.045 (4)0.011 (3)0.019 (3)0.014 (3)
C40.068 (5)0.044 (4)0.048 (4)0.018 (3)0.030 (4)0.016 (3)
C50.081 (5)0.032 (3)0.042 (4)0.015 (3)0.012 (3)0.001 (3)
C60.066 (4)0.029 (3)0.025 (3)0.002 (3)0.011 (3)0.002 (2)
C70.025 (2)0.033 (3)0.019 (2)−0.004 (2)−0.003 (2)0.002 (2)
C80.036 (3)0.036 (3)0.021 (3)0.002 (2)0.004 (2)0.001 (2)
C90.037 (3)0.044 (3)0.021 (3)0.002 (2)0.005 (2)0.002 (2)
C100.038 (3)0.045 (3)0.022 (3)−0.013 (3)−0.003 (2)0.007 (2)
C110.050 (3)0.032 (3)0.021 (3)−0.007 (3)−0.004 (2)0.001 (2)
C120.038 (3)0.038 (3)0.012 (2)−0.003 (2)0.001 (2)−0.002 (2)
C130.041 (3)0.034 (3)0.014 (2)−0.006 (2)0.000 (2)−0.003 (2)
C140.033 (3)0.047 (3)0.019 (3)−0.006 (2)−0.003 (2)−0.001 (2)
C150.027 (3)0.032 (3)0.035 (3)−0.002 (2)−0.006 (2)0.005 (2)
C160.038 (3)0.044 (3)0.048 (4)0.001 (3)0.001 (3)0.010 (3)
C170.048 (4)0.045 (4)0.075 (5)−0.001 (3)−0.005 (4)0.025 (4)
C180.045 (4)0.026 (3)0.087 (5)0.001 (3)−0.017 (4)0.005 (3)
C190.048 (4)0.039 (3)0.063 (4)0.006 (3)−0.005 (3)−0.012 (3)
C200.046 (3)0.030 (3)0.037 (3)0.003 (3)−0.002 (3)0.002 (2)
C210.026 (3)0.027 (3)0.026 (3)0.005 (2)0.001 (2)0.000 (2)
C220.037 (3)0.056 (4)0.034 (3)−0.007 (3)−0.006 (3)0.010 (3)
C230.041 (4)0.080 (5)0.058 (5)−0.025 (3)−0.008 (3)0.017 (4)
C240.042 (4)0.057 (4)0.062 (5)−0.009 (3)0.015 (3)0.019 (4)
C250.048 (4)0.040 (3)0.040 (4)0.008 (3)0.019 (3)0.006 (3)
C260.038 (3)0.028 (3)0.029 (3)0.005 (2)0.007 (2)−0.004 (2)
C270.034 (3)0.030 (3)0.021 (3)−0.001 (2)0.001 (2)−0.001 (2)
C280.031 (3)0.031 (3)0.024 (3)0.006 (2)0.005 (2)−0.003 (2)
C290.049 (3)0.042 (3)0.024 (3)0.005 (3)0.011 (3)−0.005 (2)
C300.080 (5)0.051 (4)0.021 (3)−0.004 (3)0.015 (3)0.006 (3)
C310.102 (6)0.037 (3)0.030 (3)0.001 (4)0.021 (3)0.005 (3)
C320.077 (4)0.031 (3)0.027 (3)0.002 (3)0.011 (3)0.002 (2)
C330.027 (2)0.023 (2)0.019 (2)0.003 (2)0.001 (2)0.001 (2)
C340.035 (3)0.025 (3)0.039 (3)0.000 (2)0.006 (2)−0.005 (2)
C350.035 (3)0.032 (3)0.048 (4)−0.003 (2)0.001 (3)−0.004 (3)
C360.047 (3)0.029 (3)0.039 (3)−0.004 (3)−0.003 (3)−0.008 (2)
C370.049 (4)0.032 (3)0.032 (3)0.005 (3)0.006 (3)−0.012 (2)
C380.037 (3)0.034 (3)0.023 (3)−0.001 (2)0.008 (2)0.002 (2)
C390.031 (3)0.032 (3)0.026 (3)0.005 (2)0.002 (2)0.001 (2)
C400.030 (3)0.041 (3)0.024 (3)0.001 (2)−0.002 (2)0.002 (2)
C410.032 (3)0.038 (3)0.027 (3)0.006 (2)−0.009 (2)−0.007 (2)
C420.035 (3)0.044 (3)0.027 (3)0.007 (2)−0.007 (2)−0.003 (2)
C430.040 (3)0.060 (4)0.028 (3)0.014 (3)−0.010 (2)−0.011 (3)
C440.060 (4)0.048 (4)0.052 (4)0.010 (3)−0.022 (3)−0.020 (3)
C450.071 (5)0.043 (4)0.062 (5)−0.010 (3)−0.011 (4)−0.009 (3)
C460.059 (4)0.042 (3)0.039 (4)−0.010 (3)−0.003 (3)−0.001 (3)
C470.028 (3)0.044 (3)0.028 (3)−0.008 (2)−0.001 (2)−0.002 (2)
C480.037 (3)0.076 (5)0.034 (3)−0.002 (3)−0.004 (3)0.011 (3)
C490.031 (3)0.118 (6)0.044 (4)−0.004 (4)−0.001 (3)0.011 (4)
C500.044 (4)0.096 (6)0.034 (4)−0.022 (4)0.008 (3)0.004 (4)
C510.052 (4)0.067 (4)0.031 (3)−0.015 (3)−0.001 (3)0.007 (3)
C520.036 (3)0.048 (3)0.036 (3)−0.010 (3)0.001 (3)0.003 (3)
C530.026 (3)0.032 (3)0.022 (3)−0.001 (2)−0.006 (2)−0.001 (2)
C540.052 (4)0.035 (3)0.029 (3)0.001 (3)−0.004 (3)−0.007 (2)
S10.0557 (15)0.0781 (17)0.0728 (18)0.0190 (13)−0.0043 (12)−0.0238 (14)
F10.45 (2)0.272 (15)0.179 (11)0.273 (17)−0.189 (14)−0.138 (11)
F20.49 (3)0.081 (7)0.270 (17)0.020 (11)−0.152 (18)−0.030 (9)
F30.090 (7)0.363 (19)0.223 (14)0.031 (9)−0.042 (8)−0.043 (14)
O30.048 (3)0.040 (3)0.064 (4)0.003 (3)0.010 (3)−0.023 (3)
O40.067 (4)0.116 (6)0.059 (4)0.057 (4)−0.026 (4)−0.017 (4)
O50.230 (10)0.052 (4)0.027 (3)0.059 (5)0.022 (5)−0.010 (3)
C550.0557 (15)0.0781 (17)0.0728 (18)0.0190 (13)−0.0043 (12)−0.0238 (14)
Cl10.063 (6)0.133 (9)0.127 (9)−0.010 (6)0.005 (6)0.036 (8)
Ru1—O12.191 (3)C25—C261.383 (8)
Ru1—O22.202 (3)C25—H250.9500
Ru1—P32.2881 (13)C26—H260.9500
Ru1—P12.3211 (13)C27—C281.386 (7)
Ru1—P22.3680 (13)C27—C321.397 (7)
Ru1—P42.3791 (13)C28—C291.398 (7)
P1—C131.841 (5)C28—H280.9500
P1—C11.841 (5)C29—C301.368 (8)
P1—C71.844 (5)C29—H290.9500
P2—C211.827 (5)C30—C311.372 (8)
P2—C141.837 (5)C30—H300.9500
P2—C151.837 (5)C31—C321.385 (8)
P3—C331.828 (5)C31—H310.9500
P3—C271.841 (5)C32—H320.9500
P3—C391.846 (5)C33—C381.390 (7)
P4—C471.825 (5)C33—C341.394 (7)
P4—C401.840 (5)C34—C351.389 (7)
P4—C411.846 (5)C34—H340.9500
O1—C531.267 (6)C35—C361.384 (8)
O2—C531.262 (6)C35—H350.9500
C1—C21.386 (8)C36—C371.379 (8)
C1—C61.391 (8)C36—H360.9500
C2—C31.394 (8)C37—C381.382 (7)
C2—H20.9500C37—H370.9500
C3—C41.378 (9)C38—H380.9500
C3—H30.9500C39—C401.521 (7)
C4—C51.379 (10)C39—H39A0.9900
C4—H40.9500C39—H39B0.9900
C5—C61.388 (8)C40—H40A0.9900
C5—H50.9500C40—H40B0.9900
C6—H60.9500C41—C461.397 (8)
C7—C121.389 (7)C41—C421.405 (8)
C7—C81.398 (7)C42—C431.392 (8)
C8—C91.383 (7)C42—H420.9500
C8—H80.9500C43—C441.380 (9)
C9—C101.387 (8)C43—H430.9500
C9—H90.9500C44—C451.381 (10)
C10—C111.382 (7)C44—H440.9500
C10—H100.9500C45—C461.380 (9)
C11—C121.371 (7)C45—H450.9500
C11—H110.9500C46—H460.9500
C12—H120.9500C47—C521.389 (8)
C13—C141.530 (7)C47—C481.395 (8)
C13—H13A0.9900C48—C491.384 (9)
C13—H13B0.9900C48—H480.9500
C14—H14A0.9900C49—C501.366 (10)
C14—H14B0.9900C49—H490.9500
C15—C161.381 (8)C50—C511.381 (10)
C15—C201.397 (8)C50—H500.9500
C16—C171.386 (9)C51—C521.402 (8)
C16—H160.9500C51—H510.9500
C17—C181.379 (10)C52—H520.9500
C17—H170.9500C53—C541.505 (7)
C18—C191.381 (9)C54—H54A0.9800
C18—H180.9500C54—H54B0.9800
C19—C201.388 (8)C54—H54C0.9800
C19—H190.9500C54—H54D0.9800
C20—H200.9500C54—H54E0.9800
C21—C221.376 (8)C54—H54F0.9800
C21—C261.400 (7)S1—O41.343 (6)
C22—C231.390 (8)S1—O51.394 (6)
C22—H220.9500S1—O31.434 (6)
C23—C241.377 (9)S1—C551.8204 (10)
C23—H230.9500F1—C551.3206 (10)
C24—C251.372 (9)F2—C551.3209 (10)
C24—H240.9500F3—C551.3207 (10)
O1—Ru1—O259.18 (12)C26—C25—H25119.8
O1—Ru1—P3105.48 (10)C25—C26—C21120.4 (5)
O2—Ru1—P3160.60 (9)C25—C26—H26119.8
O1—Ru1—P1161.81 (10)C21—C26—H26119.8
O2—Ru1—P1106.97 (9)C28—C27—C32118.8 (5)
P3—Ru1—P190.34 (5)C28—C27—P3122.9 (4)
O1—Ru1—P285.62 (10)C32—C27—P3118.1 (4)
O2—Ru1—P289.53 (9)C27—C28—C29120.3 (5)
P3—Ru1—P2101.66 (5)C27—C28—H28119.8
P1—Ru1—P282.36 (5)C29—C28—H28119.8
O1—Ru1—P488.08 (10)C30—C29—C28119.9 (5)
O2—Ru1—P484.19 (9)C30—C29—H29120.1
P3—Ru1—P483.44 (5)C28—C29—H29120.1
P1—Ru1—P4102.89 (5)C29—C30—C31120.5 (5)
P2—Ru1—P4172.77 (5)C29—C30—H30119.7
O1—Ru1—C5329.65 (14)C31—C30—H30119.7
O2—Ru1—C5329.55 (14)C30—C31—C32120.2 (6)
P3—Ru1—C53133.90 (12)C30—C31—H31119.9
P1—Ru1—C53135.75 (12)C32—C31—H31119.9
P2—Ru1—C5387.98 (11)C31—C32—C27120.3 (5)
P4—Ru1—C5384.79 (11)C31—C32—H32119.9
C13—P1—C1102.4 (3)C27—C32—H32119.9
C13—P1—C799.9 (2)C38—C33—C34118.7 (5)
C1—P1—C799.7 (2)C38—C33—P3122.5 (4)
C13—P1—Ru1107.82 (16)C34—C33—P3118.8 (4)
C1—P1—Ru1127.97 (18)C35—C34—C33121.0 (5)
C7—P1—Ru1115.12 (17)C35—C34—H34119.5
C21—P2—C14106.9 (2)C33—C34—H34119.5
C21—P2—C15102.9 (2)C36—C35—C34119.4 (5)
C14—P2—C15105.0 (3)C36—C35—H35120.3
C21—P2—Ru1119.04 (17)C34—C35—H35120.3
C14—P2—Ru1109.69 (18)C37—C36—C35119.9 (5)
C15—P2—Ru1112.26 (17)C37—C36—H36120.1
C33—P3—C27100.5 (2)C35—C36—H36120.1
C33—P3—C39104.8 (2)C36—C37—C38120.8 (5)
C27—P3—C3998.2 (2)C36—C37—H37119.6
C33—P3—Ru1124.40 (16)C38—C37—H37119.6
C27—P3—Ru1118.19 (17)C37—C38—C33120.2 (5)
C39—P3—Ru1107.13 (17)C37—C38—H38119.9
C47—P4—C40108.1 (3)C33—C38—H38119.9
C47—P4—C41100.8 (2)C40—C39—P3108.2 (3)
C40—P4—C41104.9 (2)C40—C39—H39A110.1
C47—P4—Ru1118.71 (18)P3—C39—H39A110.1
C40—P4—Ru1107.88 (17)C40—C39—H39B110.1
C41—P4—Ru1115.37 (17)P3—C39—H39B110.1
C53—O1—Ru191.5 (3)H39A—C39—H39B108.4
C53—O2—Ru191.1 (3)C39—C40—P4109.7 (3)
C2—C1—C6118.2 (5)C39—C40—H40A109.7
C2—C1—P1119.2 (4)P4—C40—H40A109.7
C6—C1—P1122.5 (5)C39—C40—H40B109.7
C1—C2—C3121.4 (6)P4—C40—H40B109.7
C1—C2—H2119.3H40A—C40—H40B108.2
C3—C2—H2119.3C46—C41—C42118.4 (5)
C4—C3—C2119.8 (6)C46—C41—P4121.7 (4)
C4—C3—H3120.1C42—C41—P4119.7 (4)
C2—C3—H3120.1C43—C42—C41120.3 (6)
C3—C4—C5119.4 (6)C43—C42—H42119.8
C3—C4—H4120.3C41—C42—H42119.8
C5—C4—H4120.3C44—C43—C42120.3 (6)
C4—C5—C6120.9 (6)C44—C43—H43119.8
C4—C5—H5119.5C42—C43—H43119.8
C6—C5—H5119.5C43—C44—C45119.6 (6)
C5—C6—C1120.3 (6)C43—C44—H44120.2
C5—C6—H6119.8C45—C44—H44120.2
C1—C6—H6119.8C46—C45—C44121.0 (6)
C12—C7—C8117.8 (5)C46—C45—H45119.5
C12—C7—P1122.3 (4)C44—C45—H45119.5
C8—C7—P1119.8 (4)C45—C46—C41120.4 (6)
C9—C8—C7120.8 (5)C45—C46—H46119.8
C9—C8—H8119.6C41—C46—H46119.8
C7—C8—H8119.6C52—C47—C48119.7 (5)
C8—C9—C10120.4 (5)C52—C47—P4117.3 (4)
C8—C9—H9119.8C48—C47—P4123.0 (4)
C10—C9—H9119.8C49—C48—C47119.4 (6)
C11—C10—C9119.0 (5)C49—C48—H48120.3
C11—C10—H10120.5C47—C48—H48120.3
C9—C10—H10120.5C50—C49—C48121.3 (7)
C12—C11—C10120.7 (5)C50—C49—H49119.3
C12—C11—H11119.7C48—C49—H49119.3
C10—C11—H11119.7C49—C50—C51120.0 (6)
C11—C12—C7121.4 (5)C49—C50—H50120.0
C11—C12—H12119.3C51—C50—H50120.0
C7—C12—H12119.3C50—C51—C52119.8 (6)
C14—C13—P1108.3 (3)C50—C51—H51120.1
C14—C13—H13A110.0C52—C51—H51120.1
P1—C13—H13A110.0C47—C52—C51119.7 (6)
C14—C13—H13B110.0C47—C52—H52120.1
P1—C13—H13B110.0C51—C52—H52120.1
H13A—C13—H13B108.4O2—C53—O1118.1 (4)
C13—C14—P2109.5 (3)O2—C53—C54120.9 (5)
C13—C14—H14A109.8O1—C53—C54121.0 (5)
P2—C14—H14A109.8O2—C53—Ru159.4 (2)
C13—C14—H14B109.8O1—C53—Ru158.8 (2)
P2—C14—H14B109.8C54—C53—Ru1177.0 (4)
H14A—C14—H14B108.2C53—C54—H54A109.5
C16—C15—C20118.6 (5)C53—C54—H54B109.5
C16—C15—P2121.0 (4)H54A—C54—H54B109.5
C20—C15—P2120.3 (4)C53—C54—H54C109.5
C15—C16—C17120.3 (6)H54A—C54—H54C109.5
C15—C16—H16119.8H54B—C54—H54C109.5
C17—C16—H16119.8C53—C54—H54D109.5
C18—C17—C16121.1 (6)H54A—C54—H54D141.1
C18—C17—H17119.4H54B—C54—H54D56.3
C16—C17—H17119.4H54C—C54—H54D56.3
C17—C18—C19118.9 (6)C53—C54—H54E109.5
C17—C18—H18120.5H54A—C54—H54E56.3
C19—C18—H18120.5H54B—C54—H54E141.1
C18—C19—C20120.4 (6)H54C—C54—H54E56.3
C18—C19—H19119.8H54D—C54—H54E109.5
C20—C19—H19119.8C53—C54—H54F109.5
C19—C20—C15120.6 (6)H54A—C54—H54F56.3
C19—C20—H20119.7H54B—C54—H54F56.3
C15—C20—H20119.7H54C—C54—H54F141.1
C22—C21—C26118.5 (5)H54D—C54—H54F109.5
C22—C21—P2123.7 (4)H54E—C54—H54F109.5
C26—C21—P2117.8 (4)O4—S1—O5108.7 (5)
C21—C22—C23120.8 (6)O4—S1—O3118.6 (5)
C21—C22—H22119.6O5—S1—O3107.0 (4)
C23—C22—H22119.6O4—S1—C5596.1 (5)
C24—C23—C22120.0 (6)O5—S1—C55117.8 (5)
C24—C23—H23120.0O3—S1—C55108.9 (3)
C22—C23—H23120.0F1—C55—F3108.95 (12)
C25—C24—C23119.9 (6)F1—C55—F2108.94 (12)
C25—C24—H24120.0F3—C55—F2108.90 (12)
C23—C24—H24120.0F1—C55—S1105.2 (8)
C24—C25—C26120.3 (6)F3—C55—S1114.9 (7)
C24—C25—H25119.8F2—C55—S1109.8 (8)
O1—Ru1—P1—C1371.7 (4)Ru1—P2—C15—C16−86.8 (5)
O2—Ru1—P1—C13109.8 (2)C21—P2—C15—C20−39.5 (5)
P3—Ru1—P1—C13−79.07 (18)C14—P2—C15—C20−151.2 (4)
P2—Ru1—P1—C1322.64 (18)Ru1—P2—C15—C2089.7 (4)
P4—Ru1—P1—C13−162.41 (18)C20—C15—C16—C17−0.8 (9)
C53—Ru1—P1—C13101.8 (2)P2—C15—C16—C17175.7 (5)
O1—Ru1—P1—C1−165.8 (4)C15—C16—C17—C18−0.6 (10)
O2—Ru1—P1—C1−127.7 (2)C16—C17—C18—C191.3 (10)
P3—Ru1—P1—C143.4 (2)C17—C18—C19—C20−0.6 (9)
P2—Ru1—P1—C1145.1 (2)C18—C19—C20—C15−0.8 (9)
P4—Ru1—P1—C1−40.0 (2)C16—C15—C20—C191.4 (8)
C53—Ru1—P1—C1−135.8 (3)P2—C15—C20—C19−175.1 (5)
O1—Ru1—P1—C7−38.7 (4)C14—P2—C21—C2214.6 (5)
O2—Ru1—P1—C7−0.7 (2)C15—P2—C21—C22−95.7 (5)
P3—Ru1—P1—C7170.47 (17)Ru1—P2—C21—C22139.5 (4)
P2—Ru1—P1—C7−87.81 (17)C14—P2—C21—C26−164.1 (4)
P4—Ru1—P1—C787.13 (18)C15—P2—C21—C2685.6 (4)
C53—Ru1—P1—C7−8.7 (2)Ru1—P2—C21—C26−39.3 (4)
O1—Ru1—P2—C2171.3 (2)C26—C21—C22—C23−1.6 (9)
O2—Ru1—P2—C21130.4 (2)P2—C21—C22—C23179.7 (5)
P3—Ru1—P2—C21−33.60 (19)C21—C22—C23—C241.8 (11)
P1—Ru1—P2—C21−122.36 (19)C22—C23—C24—C25−0.9 (11)
C53—Ru1—P2—C21100.9 (2)C23—C24—C25—C26−0.1 (10)
O1—Ru1—P2—C14−165.2 (2)C24—C25—C26—C210.3 (8)
O2—Ru1—P2—C14−106.1 (2)C22—C21—C26—C250.6 (8)
P3—Ru1—P2—C1489.9 (2)P2—C21—C26—C25179.3 (4)
P1—Ru1—P2—C141.1 (2)C33—P3—C27—C28143.8 (4)
C53—Ru1—P2—C14−135.6 (2)C39—P3—C27—C28−109.4 (5)
O1—Ru1—P2—C15−48.9 (2)Ru1—P3—C27—C285.1 (5)
O2—Ru1—P2—C1510.2 (2)C33—P3—C27—C32−42.2 (5)
P3—Ru1—P2—C15−153.83 (19)C39—P3—C27—C3264.5 (5)
P1—Ru1—P2—C15117.4 (2)Ru1—P3—C27—C32179.0 (4)
C53—Ru1—P2—C15−19.3 (2)C32—C27—C28—C290.2 (8)
O1—Ru1—P3—C33−128.3 (2)P3—C27—C28—C29174.1 (4)
O2—Ru1—P3—C33−163.8 (3)C27—C28—C29—C30−0.9 (9)
P1—Ru1—P3—C3342.56 (19)C28—C29—C30—C311.5 (10)
P2—Ru1—P3—C33−39.7 (2)C29—C30—C31—C32−1.3 (12)
P4—Ru1—P3—C33145.49 (19)C30—C31—C32—C270.5 (11)
C53—Ru1—P3—C33−138.3 (2)C28—C27—C32—C310.0 (9)
O1—Ru1—P3—C27−0.1 (2)P3—C27—C32—C31−174.2 (5)
O2—Ru1—P3—C27−35.6 (4)C27—P3—C33—C38127.6 (4)
P1—Ru1—P3—C27170.76 (19)C39—P3—C33—C3826.1 (5)
P2—Ru1—P3—C2788.49 (19)Ru1—P3—C33—C38−97.2 (4)
P4—Ru1—P3—C27−86.31 (19)C27—P3—C33—C34−53.4 (4)
C53—Ru1—P3—C27−10.1 (3)C39—P3—C33—C34−154.9 (4)
O1—Ru1—P3—C39109.4 (2)Ru1—P3—C33—C3481.8 (4)
O2—Ru1—P3—C3973.9 (3)C38—C33—C34—C352.0 (8)
P1—Ru1—P3—C39−79.72 (18)P3—C33—C34—C35−177.1 (4)
P2—Ru1—P3—C39−161.99 (18)C33—C34—C35—C36−1.0 (9)
P4—Ru1—P3—C3923.22 (18)C34—C35—C36—C37−0.1 (9)
C53—Ru1—P3—C3999.5 (2)C35—C36—C37—C380.2 (9)
O1—Ru1—P4—C47131.8 (2)C36—C37—C38—C330.8 (8)
O2—Ru1—P4—C4772.6 (2)C34—C33—C38—C37−1.8 (8)
P3—Ru1—P4—C47−122.4 (2)P3—C33—C38—C37177.2 (4)
P1—Ru1—P4—C47−33.6 (2)C33—P3—C39—C40176.6 (3)
C53—Ru1—P4—C47102.2 (2)C27—P3—C39—C4073.3 (4)
O1—Ru1—P4—C40−104.9 (2)Ru1—P3—C39—C40−49.6 (4)
O2—Ru1—P4—C40−164.1 (2)P3—C39—C40—P451.2 (4)
P3—Ru1—P4—C400.93 (18)C47—P4—C40—C3998.5 (4)
P1—Ru1—P4—C4089.78 (19)C41—P4—C40—C39−154.5 (4)
C53—Ru1—P4—C40−134.4 (2)Ru1—P4—C40—C39−31.0 (4)
O1—Ru1—P4—C4112.0 (2)C47—P4—C41—C46−18.4 (5)
O2—Ru1—P4—C41−47.2 (2)C40—P4—C41—C46−130.7 (5)
P3—Ru1—P4—C41117.8 (2)Ru1—P4—C41—C46110.8 (5)
P1—Ru1—P4—C41−153.4 (2)C47—P4—C41—C42165.6 (4)
C53—Ru1—P4—C41−17.5 (2)C40—P4—C41—C4253.3 (5)
O2—Ru1—O1—C531.5 (3)Ru1—P4—C41—C42−65.2 (4)
P3—Ru1—O1—C53−165.5 (3)C46—C41—C42—C431.0 (8)
P1—Ru1—O1—C5344.9 (5)P4—C41—C42—C43177.2 (4)
P2—Ru1—O1—C5393.6 (3)C41—C42—C43—C44−0.7 (8)
P4—Ru1—O1—C53−82.8 (3)C42—C43—C44—C450.3 (9)
O1—Ru1—O2—C53−1.6 (3)C43—C44—C45—C46−0.2 (10)
P3—Ru1—O2—C5339.1 (4)C44—C45—C46—C410.5 (10)
P1—Ru1—O2—C53−168.6 (3)C42—C41—C46—C45−0.9 (9)
P2—Ru1—O2—C53−86.7 (3)P4—C41—C46—C45−177.0 (5)
P4—Ru1—O2—C5389.7 (3)C40—P4—C47—C52−160.4 (4)
C13—P1—C1—C2178.6 (4)C41—P4—C47—C5289.8 (5)
C7—P1—C1—C2−79.0 (4)Ru1—P4—C47—C52−37.2 (5)
Ru1—P1—C1—C253.9 (5)C40—P4—C47—C4820.1 (6)
C13—P1—C1—C6−5.5 (5)C41—P4—C47—C48−89.6 (5)
C7—P1—C1—C697.0 (4)Ru1—P4—C47—C48143.3 (5)
Ru1—P1—C1—C6−130.1 (4)C52—C47—C48—C492.1 (10)
C6—C1—C2—C31.1 (8)P4—C47—C48—C49−178.4 (5)
P1—C1—C2—C3177.2 (4)C47—C48—C49—C50−1.4 (11)
C1—C2—C3—C4−1.9 (9)C48—C49—C50—C51−0.2 (12)
C2—C3—C4—C51.0 (9)C49—C50—C51—C521.0 (11)
C3—C4—C5—C60.6 (9)C48—C47—C52—C51−1.3 (9)
C4—C5—C6—C1−1.4 (9)P4—C47—C52—C51179.2 (5)
C2—C1—C6—C50.6 (8)C50—C51—C52—C47−0.2 (9)
P1—C1—C6—C5−175.4 (4)Ru1—O2—C53—O12.6 (4)
C13—P1—C7—C12−105.0 (4)Ru1—O2—C53—C54−176.5 (4)
C1—P1—C7—C12150.5 (4)Ru1—O1—C53—O2−2.6 (4)
Ru1—P1—C7—C1210.1 (5)Ru1—O1—C53—C54176.5 (4)
C13—P1—C7—C872.6 (4)O1—Ru1—C53—O2177.3 (5)
C1—P1—C7—C8−31.9 (5)P3—Ru1—C53—O2−163.1 (2)
Ru1—P1—C7—C8−172.3 (3)P1—Ru1—C53—O215.7 (3)
C12—C7—C8—C9−1.3 (8)P2—Ru1—C53—O292.6 (3)
P1—C7—C8—C9−179.0 (4)P4—Ru1—C53—O2−87.4 (3)
C7—C8—C9—C100.4 (8)O2—Ru1—C53—O1−177.3 (5)
C8—C9—C10—C111.5 (8)P3—Ru1—C53—O119.6 (3)
C9—C10—C11—C12−2.5 (8)P1—Ru1—C53—O1−161.6 (2)
C10—C11—C12—C71.6 (8)P2—Ru1—C53—O1−84.7 (3)
C8—C7—C12—C110.3 (8)P4—Ru1—C53—O195.3 (3)
P1—C7—C12—C11177.9 (4)O4—S1—C55—F1−64.2 (5)
C1—P1—C13—C14174.7 (3)O5—S1—C55—F1−179.1 (5)
C7—P1—C13—C1472.3 (4)O3—S1—C55—F158.9 (5)
Ru1—P1—C13—C14−48.2 (4)O4—S1—C55—F3176.0 (6)
P1—C13—C14—P249.5 (4)O5—S1—C55—F361.1 (6)
C21—P2—C14—C13100.1 (4)O3—S1—C55—F3−60.9 (6)
C15—P2—C14—C13−151.1 (4)O4—S1—C55—F252.9 (6)
Ru1—P2—C14—C13−30.3 (4)O5—S1—C55—F2−62.1 (6)
C21—P2—C15—C16144.0 (5)O3—S1—C55—F2176.0 (5)
C14—P2—C15—C1632.3 (5)
  2 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  Dicarboxylate-bridged ruthenium complexes as building blocks for molecular nanostructures.

Authors:  Benan Kilbas; Sebastian Mirtschin; Thomas Riis-Johannessen; Rosario Scopelliti; Kay Severin
Journal:  Inorg Chem       Date:  2012-05-09       Impact factor: 5.165

  2 in total

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