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In the title compound, [RuCl(C26H24P)2(H2O)]PF6·1.5CH2Cl2·0.5H2O, the complex RuII cation is in a slightly distorted octa­hedral environment, chelated by two bis­(di­phenyl­phosphino)ethane ligands, with a water mol­ecule and a chloride anion in a mutually cis geometry completing the coordination.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806006921/sj2007sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806006921/sj2007Isup2.hkl
Contains datablock I

CCDC reference: 605175

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.011 Å
  • H-atom completeness 99%
  • Disorder in solvent or counterion
  • R factor = 0.067
  • wR factor = 0.140
  • Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O1 - H1A ... ? PLAT420_ALERT_2_B D-H Without Acceptor O1 - H2A ... ? PLAT731_ALERT_1_B Bond Calc 0.90(12), Rep 0.91(2) ...... 6.00 su-Rat O1 -H1A 1.555 1.555
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.129 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.13 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.95 Ratio PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for Cl2A PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C59B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P61 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 29.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C53.5 H54 Cl4 F6 O1.5 P5 Ru Atom count from _chemical_formula_moiety:C27.5 H30 Cl4 F1 O1.5 P3 FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C53.5 H54 Cl4 F6 O1.5 P5 Ru1 Atom count from the _atom_site data: C53.5 H53 Cl4 F6 O1.5 P5 Ru1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 8 From the CIF: _chemical_formula_sum C53.50 H54 Cl4 F6 O1.50 P5 Ru TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 428.00 428.00 0.00 H 432.00 424.00 8.00 Cl 32.00 32.00 0.00 F 48.00 48.00 0.00 O 12.00 12.00 0.00 P 40.00 40.00 0.00 Ru 8.00 8.00 0.00
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 8 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 3 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Hooft, 1998); cell refinement: EVALCCD (Duisenberg et al., 2003); data reduction: EVALCCD; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXTL (Sheldrick, 2001) and CIFTAB (Sheldrick, 1993).

cis-Aquabis[bis(diphenylphosphino)ethane-κ2P,P']chlororuthenium(II) hexafluorophosphate 1.5-dichloromethane 0.5-water solvate top
Crystal data top
[RuCl(C26H24P)2(H2O)]PF6·1.5CH2Cl2·0.5H2OF(000) = 5032
Mr = 1233.70Dx = 1.519 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 37.707 (12) ÅCell parameters from 8488 reflections
b = 14.552 (3) Åθ = 2.5–27.5°
c = 25.583 (5) ŵ = 0.70 mm1
β = 129.777 (19)°T = 173 K
V = 10789 (5) Å3Plate, yellow
Z = 80.40 × 0.15 × 0.04 mm
Data collection top
Nonius KappaCCD
diffractometer
9402 independent reflections
Radiation source: fine-focus sealed tube6671 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.129
φ and ω scansθmax = 25.0°, θmin = 5.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2003)
h = 4444
Tmin = 0.768, Tmax = 0.973k = 1716
66705 measured reflectionsl = 3030
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)] = 0.067Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.140H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + (0.0274P)2 + 89.5191P]
where P = (Fo2 + 2Fc2)/3
9402 reflections(Δ/σ)max = 0.001
692 parametersΔρmax = 1.37 e Å3
541 restraintsΔρmin = 0.72 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*/UeqOcc. (<1)
Ru10.168827 (15)0.62234 (3)0.14310 (2)0.01544 (13)
Cl10.19087 (5)0.46463 (10)0.19089 (7)0.0251 (3)
O10.24060 (16)0.6144 (3)0.1826 (3)0.0406 (12)
H1A0.250 (3)0.639 (5)0.161 (4)0.061*
H2A0.245 (3)0.5523 (17)0.186 (4)0.061*
P10.09153 (5)0.60074 (10)0.09730 (8)0.0178 (3)
C20.0532 (2)0.6941 (4)0.0837 (3)0.0236 (13)
C30.0662 (2)0.7487 (4)0.1377 (3)0.0285 (14)
H3A0.09630.74200.18020.034*
C40.0363 (2)0.8132 (5)0.1318 (4)0.0379 (16)
H4A0.04620.85050.16950.045*
C50.0079 (3)0.8218 (5)0.0700 (4)0.0500 (19)
H5A0.02890.86400.06540.060*
C60.0213 (3)0.7694 (6)0.0150 (4)0.057 (2)
H6A0.05120.77710.02760.069*
C70.0087 (2)0.7052 (5)0.0216 (3)0.0390 (17)
H7A0.00120.66870.01630.047*
C80.0764 (2)0.5129 (4)0.1336 (3)0.0231 (13)
C90.0501 (2)0.5342 (5)0.1536 (3)0.0293 (14)
H9A0.04130.59610.15130.035*
C100.0369 (2)0.4675 (5)0.1765 (3)0.0368 (15)
H10A0.01970.48410.19040.044*
C110.0488 (2)0.3765 (5)0.1794 (3)0.0384 (16)
H11A0.03900.33040.19390.046*
C120.0750 (2)0.3532 (5)0.1609 (3)0.0343 (15)
H12A0.08360.29110.16330.041*
C130.0888 (2)0.4213 (4)0.1387 (3)0.0273 (13)
H13A0.10710.40450.12670.033*
C140.0596 (2)0.5524 (4)0.0105 (3)0.0234 (13)
H14A0.03200.51910.00310.028*
H14B0.04930.60290.02240.028*
C150.0911 (2)0.4864 (4)0.0095 (3)0.0241 (14)
H15A0.07480.46400.03740.029*
H15B0.09880.43260.03880.029*
P160.14408 (5)0.54604 (10)0.04029 (8)0.0206 (4)
C170.1804 (2)0.4544 (4)0.0455 (3)0.0305 (14)
C180.1648 (3)0.3633 (5)0.0274 (3)0.0387 (16)
H18A0.13560.34690.01400.046*
C190.1926 (3)0.2962 (5)0.0293 (4)0.0501 (18)
H19A0.18200.23450.01720.060*
C200.2342 (3)0.3187 (6)0.0482 (4)0.053 (2)
H20A0.25240.27290.04880.063*
C210.2505 (3)0.4085 (6)0.0666 (4)0.0521 (19)
H21A0.27990.42370.08020.062*
C220.2237 (2)0.4757 (5)0.0652 (3)0.0403 (16)
H22A0.23490.53700.07770.048*
C230.1275 (2)0.6070 (4)0.0359 (3)0.0215 (12)
C240.1606 (2)0.6601 (4)0.0313 (3)0.0283 (14)
H24A0.19130.66360.01050.034*
C250.1482 (2)0.7076 (5)0.0885 (3)0.0354 (15)
H25A0.17060.74420.08470.042*
C260.1042 (3)0.7024 (5)0.1499 (4)0.0412 (16)
H26A0.09620.73510.18830.049*
C270.0721 (3)0.6495 (5)0.1550 (3)0.0397 (16)
H27A0.04170.64610.19730.048*
C280.0832 (2)0.6003 (4)0.0993 (3)0.0300 (14)
H28A0.06070.56230.10440.036*
P310.16300 (5)0.77610 (10)0.11375 (8)0.0184 (3)
C320.1961 (2)0.8187 (4)0.0874 (3)0.0227 (13)
C330.2446 (2)0.8113 (4)0.1337 (3)0.0295 (14)
H33A0.25940.78350.17670.035*
C340.2713 (2)0.8437 (5)0.1176 (4)0.0380 (16)
H34A0.30380.83610.14900.046*
C350.2508 (3)0.8868 (5)0.0565 (4)0.0426 (16)
H35A0.26910.90910.04570.051*
C360.2034 (3)0.8975 (4)0.0108 (4)0.0368 (15)
H36A0.18920.92830.03110.044*
C370.1759 (2)0.8632 (4)0.0259 (3)0.0276 (13)
H37A0.14340.87040.00610.033*
C380.10638 (19)0.8298 (4)0.0503 (3)0.0211 (13)
C390.0775 (2)0.7958 (4)0.0164 (3)0.0294 (14)
H39A0.08670.74320.02700.035*
C400.0358 (2)0.8373 (5)0.0670 (4)0.0417 (18)
H40A0.01690.81410.11210.050*
C410.0215 (2)0.9126 (5)0.0517 (4)0.048 (2)
H41A0.00730.94100.08630.057*
C420.0491 (2)0.9469 (5)0.0142 (4)0.0403 (17)
H42A0.03900.99830.02450.048*
C430.0912 (2)0.9066 (4)0.0648 (3)0.0287 (14)
H43A0.11010.93080.10960.034*
C440.1920 (2)0.8480 (4)0.1910 (3)0.0211 (13)
H44A0.22500.85390.21290.025*
H44B0.17830.91030.17730.025*
C450.1882 (2)0.8098 (4)0.2430 (3)0.0199 (13)
H45A0.15780.82610.22930.024*
H45B0.21250.83750.28810.024*
P460.19497 (5)0.68302 (10)0.24849 (8)0.0175 (3)
C470.17173 (19)0.6461 (4)0.2902 (3)0.0221 (13)
C480.1622 (2)0.7091 (5)0.3208 (3)0.0303 (14)
H48A0.16640.77290.31850.036*
C490.1464 (2)0.6791 (5)0.3548 (4)0.0412 (16)
H49A0.14040.72260.37600.049*
C500.1396 (2)0.5872 (5)0.3578 (4)0.0389 (16)
H50A0.12910.56730.38120.047*
C510.1480 (2)0.5232 (5)0.3265 (3)0.0330 (15)
H51A0.14260.45980.32770.040*
C520.1644 (2)0.5525 (4)0.2931 (3)0.0253 (13)
H52A0.17060.50860.27230.030*
C530.25743 (19)0.6659 (4)0.3157 (3)0.0190 (12)
C540.2890 (2)0.7304 (4)0.3255 (3)0.0259 (14)
H54A0.27780.78640.30080.031*
C550.3366 (2)0.7136 (4)0.3711 (3)0.0292 (15)
H55A0.35740.75760.37660.035*
C560.3530 (2)0.6331 (4)0.4078 (3)0.0320 (15)
H56A0.38530.62120.43870.038*
C570.3225 (2)0.5692 (4)0.3997 (3)0.0307 (15)
H57A0.33400.51440.42590.037*
C580.2753 (2)0.5848 (4)0.3537 (3)0.0247 (14)
H58A0.25480.53980.34790.030*
P610.13151 (7)0.07672 (15)0.25121 (12)0.0489 (6)
F10.1062 (2)0.0144 (5)0.2413 (4)0.124 (3)
F20.1614 (3)0.0771 (5)0.3292 (3)0.137 (3)
F30.1008 (2)0.0814 (6)0.1711 (3)0.121 (2)
F40.0927 (2)0.1346 (4)0.2424 (4)0.102 (2)
F50.16892 (18)0.0208 (4)0.2545 (4)0.099 (2)
F60.15590 (19)0.1700 (3)0.2569 (3)0.0862 (18)
C59A0.4039 (11)0.423 (3)0.147 (2)0.212 (6)0.50
H59B0.39100.46050.16310.254*0.50
H59A0.38030.37930.11090.254*0.50
Cl1A0.4313 (5)0.4903 (9)0.1213 (7)0.210 (4)0.50
Cl2A0.4576 (7)0.3670 (14)0.2144 (10)0.309 (7)0.50
C59B0.4227 (7)0.484 (3)0.1606 (18)0.199 (6)0.50
H59D0.41790.55120.15160.238*0.50
H59C0.42100.46810.19650.238*0.50
Cl1B0.3826 (4)0.4162 (7)0.0831 (5)0.173 (3)0.50
Cl2B0.4753 (5)0.4453 (12)0.1804 (9)0.244 (5)0.50
C600.0250 (7)0.6898 (19)0.2567 (7)0.113 (6)0.50
H60B0.02300.75550.24490.136*0.50
H60A0.05040.66110.26030.136*0.50
Cl30.0361 (2)0.6790 (5)0.3366 (4)0.096 (2)0.50
Cl40.0277 (3)0.6337 (7)0.1935 (5)0.142 (3)0.50
O20.0067 (10)0.1303 (9)0.2682 (9)0.088 (8)0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru10.0139 (2)0.0155 (2)0.0164 (2)0.00121 (19)0.0094 (2)0.00018 (19)
Cl10.0278 (8)0.0185 (7)0.0266 (8)0.0054 (6)0.0163 (7)0.0038 (6)
O10.032 (3)0.040 (3)0.052 (3)0.002 (2)0.028 (3)0.004 (3)
P10.0153 (8)0.0189 (8)0.0180 (8)0.0001 (6)0.0101 (7)0.0011 (6)
C20.021 (3)0.028 (3)0.029 (3)0.001 (2)0.019 (3)0.001 (2)
C30.024 (3)0.031 (3)0.036 (3)0.001 (2)0.021 (3)0.007 (3)
C40.036 (3)0.043 (4)0.042 (4)0.001 (3)0.028 (3)0.010 (3)
C50.035 (3)0.056 (4)0.054 (4)0.020 (3)0.026 (3)0.002 (3)
C60.031 (4)0.073 (5)0.042 (4)0.026 (3)0.012 (3)0.004 (3)
C70.023 (3)0.052 (4)0.030 (3)0.009 (3)0.011 (3)0.005 (3)
C80.019 (3)0.026 (3)0.020 (3)0.008 (2)0.010 (2)0.006 (2)
C90.021 (3)0.037 (3)0.029 (3)0.003 (3)0.015 (3)0.001 (3)
C100.028 (3)0.055 (4)0.030 (3)0.008 (3)0.020 (3)0.002 (3)
C110.029 (3)0.052 (4)0.028 (3)0.017 (3)0.015 (3)0.005 (3)
C120.038 (3)0.031 (3)0.026 (3)0.008 (3)0.017 (3)0.001 (3)
C130.027 (3)0.032 (3)0.022 (3)0.006 (3)0.016 (3)0.003 (3)
C140.020 (3)0.030 (3)0.017 (3)0.002 (2)0.011 (3)0.003 (2)
C150.029 (3)0.023 (3)0.020 (3)0.007 (2)0.015 (3)0.008 (2)
P160.0230 (8)0.0213 (8)0.0195 (8)0.0043 (6)0.0145 (7)0.0008 (6)
C170.036 (3)0.034 (3)0.022 (3)0.015 (3)0.019 (3)0.005 (3)
C180.058 (4)0.033 (3)0.031 (3)0.015 (3)0.031 (3)0.005 (3)
C190.075 (4)0.040 (4)0.036 (4)0.028 (3)0.036 (4)0.010 (3)
C200.066 (4)0.061 (4)0.031 (4)0.040 (4)0.031 (4)0.009 (3)
C210.049 (4)0.072 (4)0.039 (4)0.030 (3)0.029 (3)0.004 (3)
C220.037 (3)0.051 (4)0.033 (3)0.020 (3)0.022 (3)0.003 (3)
C230.026 (3)0.021 (3)0.020 (3)0.005 (2)0.016 (2)0.001 (2)
C240.032 (3)0.032 (3)0.029 (3)0.001 (3)0.023 (3)0.005 (3)
C250.047 (3)0.036 (4)0.038 (3)0.006 (3)0.034 (3)0.004 (3)
C260.057 (4)0.044 (4)0.030 (3)0.005 (3)0.031 (3)0.004 (3)
C270.038 (3)0.051 (4)0.022 (3)0.002 (3)0.016 (3)0.001 (3)
C280.029 (3)0.037 (3)0.023 (3)0.000 (3)0.017 (3)0.003 (3)
P310.0175 (8)0.0174 (8)0.0196 (8)0.0021 (6)0.0116 (7)0.0019 (6)
C320.030 (3)0.020 (3)0.027 (3)0.001 (2)0.022 (3)0.001 (2)
C330.030 (3)0.026 (3)0.035 (3)0.003 (3)0.023 (3)0.002 (3)
C340.035 (3)0.040 (4)0.051 (4)0.003 (3)0.034 (3)0.003 (3)
C350.051 (4)0.041 (4)0.054 (4)0.008 (3)0.042 (3)0.003 (3)
C360.057 (4)0.032 (3)0.036 (3)0.004 (3)0.036 (3)0.002 (3)
C370.037 (3)0.020 (3)0.031 (3)0.001 (3)0.024 (3)0.003 (2)
C380.020 (3)0.016 (3)0.026 (3)0.000 (2)0.014 (2)0.001 (2)
C390.028 (3)0.022 (3)0.029 (3)0.002 (2)0.015 (3)0.002 (2)
C400.031 (3)0.041 (4)0.028 (3)0.005 (3)0.007 (3)0.003 (3)
C410.024 (3)0.038 (4)0.048 (4)0.009 (3)0.008 (3)0.001 (3)
C420.025 (3)0.035 (4)0.052 (4)0.005 (3)0.020 (3)0.006 (3)
C430.026 (3)0.026 (3)0.032 (3)0.000 (2)0.017 (3)0.003 (2)
C440.019 (3)0.023 (3)0.020 (3)0.000 (2)0.012 (3)0.000 (2)
C450.021 (3)0.016 (3)0.022 (3)0.002 (2)0.013 (3)0.002 (2)
P460.0164 (8)0.0182 (8)0.0166 (8)0.0017 (6)0.0099 (7)0.0013 (6)
C470.018 (3)0.032 (3)0.017 (3)0.004 (2)0.011 (2)0.001 (2)
C480.031 (3)0.038 (3)0.025 (3)0.005 (3)0.020 (3)0.004 (3)
C490.040 (4)0.057 (4)0.036 (4)0.000 (3)0.029 (3)0.006 (3)
C500.033 (3)0.059 (4)0.033 (3)0.005 (3)0.025 (3)0.006 (3)
C510.024 (3)0.041 (3)0.028 (3)0.005 (3)0.014 (3)0.011 (3)
C520.019 (3)0.033 (3)0.020 (3)0.002 (2)0.011 (2)0.007 (2)
C530.019 (3)0.019 (3)0.018 (3)0.001 (2)0.011 (2)0.002 (2)
C540.023 (3)0.026 (3)0.023 (3)0.002 (2)0.012 (3)0.002 (2)
C550.021 (3)0.028 (3)0.031 (3)0.008 (2)0.012 (3)0.001 (3)
C560.020 (3)0.026 (3)0.037 (3)0.000 (2)0.013 (3)0.001 (3)
C570.025 (3)0.023 (3)0.035 (3)0.002 (2)0.015 (3)0.006 (3)
C580.020 (3)0.021 (3)0.025 (3)0.003 (2)0.011 (3)0.001 (2)
P610.0417 (12)0.0443 (12)0.0625 (15)0.0088 (9)0.0341 (12)0.0213 (10)
F10.122 (5)0.088 (4)0.196 (7)0.048 (4)0.118 (5)0.046 (4)
F20.175 (6)0.122 (5)0.066 (4)0.001 (5)0.055 (4)0.008 (4)
F30.096 (4)0.172 (6)0.079 (4)0.008 (4)0.048 (4)0.038 (4)
F40.090 (4)0.109 (4)0.140 (5)0.004 (3)0.089 (4)0.029 (4)
F50.065 (3)0.070 (4)0.165 (6)0.007 (3)0.075 (4)0.037 (4)
F60.081 (4)0.050 (3)0.117 (4)0.004 (3)0.058 (3)0.003 (3)
C59A0.220 (7)0.211 (7)0.206 (7)0.001 (4)0.136 (5)0.007 (5)
Cl1A0.205 (6)0.222 (6)0.220 (6)0.015 (4)0.144 (4)0.005 (4)
Cl2A0.309 (8)0.300 (8)0.302 (8)0.010 (5)0.189 (5)0.021 (5)
C59B0.204 (7)0.200 (7)0.192 (7)0.003 (5)0.127 (5)0.007 (5)
Cl1B0.189 (5)0.132 (5)0.147 (5)0.026 (4)0.084 (4)0.013 (4)
Cl2B0.233 (6)0.258 (7)0.248 (7)0.002 (5)0.157 (5)0.004 (5)
C600.115 (8)0.121 (8)0.114 (7)0.004 (5)0.078 (5)0.001 (5)
Cl30.095 (4)0.110 (4)0.116 (4)0.004 (3)0.084 (3)0.009 (3)
Cl40.123 (4)0.152 (5)0.150 (5)0.008 (4)0.087 (4)0.023 (4)
O20.079 (17)0.105 (9)0.11 (2)0.053 (13)0.078 (19)0.065 (12)
Geometric parameters (Å, º) top
Ru1—O12.204 (5)C33—H33A0.9500
Ru1—P312.3254 (16)C34—C351.375 (10)
Ru1—P12.3659 (18)C34—H34A0.9500
Ru1—P462.3707 (17)C35—C361.383 (10)
Ru1—P162.4252 (17)C35—H35A0.9500
Ru1—Cl12.4804 (15)C36—C371.408 (9)
O1—H1A0.91 (2)C36—H36A0.9500
O1—H2A0.91 (2)C37—H37A0.9500
P1—C21.849 (6)C38—C391.400 (8)
P1—C141.858 (6)C38—C431.409 (8)
P1—C81.871 (6)C39—C401.381 (9)
C2—C31.382 (9)C39—H39A0.9500
C2—C71.398 (9)C40—C411.384 (10)
C3—C41.397 (9)C40—H40A0.9500
C3—H3A0.9500C41—C421.387 (10)
C4—C51.386 (10)C41—H41A0.9500
C4—H4A0.9500C42—C431.384 (9)
C5—C61.380 (11)C42—H42A0.9500
C5—H5A0.9500C43—H43A0.9500
C6—C71.389 (10)C44—C451.530 (8)
C6—H6A0.9500C44—H44A0.9900
C7—H7A0.9500C44—H44B0.9900
C8—C131.391 (9)C45—P461.856 (5)
C8—C91.410 (9)C45—H45A0.9900
C9—C101.381 (9)C45—H45B0.9900
C9—H9A0.9500P46—C531.840 (6)
C10—C111.384 (10)P46—C471.843 (6)
C10—H10A0.9500C47—C481.394 (9)
C11—C121.382 (10)C47—C521.400 (8)
C11—H11A0.9500C48—C491.401 (9)
C12—C131.397 (9)C48—H48A0.9500
C12—H12A0.9500C49—C501.372 (10)
C13—H13A0.9500C49—H49A0.9500
C14—C151.540 (8)C50—C511.389 (10)
C14—H14A0.9900C50—H50A0.9500
C14—H14B0.9900C51—C521.406 (9)
C15—P161.832 (6)C51—H51A0.9500
C15—H15A0.9900C52—H52A0.9500
C15—H15B0.9900C53—C581.397 (8)
P16—C231.849 (6)C53—C541.406 (8)
P16—C171.854 (6)C54—C551.400 (8)
C17—C221.402 (10)C54—H54A0.9500
C17—C181.403 (9)C55—C561.377 (9)
C18—C191.410 (10)C55—H55A0.9500
C18—H18A0.9500C56—C571.389 (9)
C19—C201.354 (12)C56—H56A0.9500
C19—H19A0.9500C57—C581.387 (8)
C20—C211.391 (12)C57—H57A0.9500
C20—H20A0.9500C58—H58A0.9500
C21—C221.391 (9)P61—F21.540 (7)
C21—H21A0.9500P61—F11.556 (6)
C22—H22A0.9500P61—F41.575 (6)
C23—C281.401 (8)P61—F51.583 (5)
C23—C241.407 (9)P61—F31.585 (7)
C24—C251.400 (9)P61—F61.593 (5)
C24—H24A0.9500C59A—Cl2A1.809 (19)
C25—C261.375 (10)C59A—Cl1A1.823 (19)
C25—H25A0.9500C59A—H59B0.9900
C26—C271.369 (10)C59A—H59A0.9900
C26—H26A0.9500Cl2A—Cl2Ai2.47 (4)
C27—C281.399 (9)C59B—Cl2B1.798 (19)
C27—H27A0.9500C59B—Cl1B1.833 (19)
C28—H28A0.9500C59B—H59D0.9900
P31—C381.836 (6)C59B—H59C0.9900
P31—C441.852 (6)C60—Cl41.768 (16)
P31—C321.865 (6)C60—Cl31.814 (16)
C32—C371.393 (8)C60—H60B0.9900
C32—C331.409 (8)C60—H60A0.9900
C33—C341.389 (9)
O1—Ru1—P3191.90 (14)C33—C32—P31118.7 (5)
O1—Ru1—P1169.20 (14)C34—C33—C32121.4 (6)
P31—Ru1—P197.82 (5)C34—C33—H33A119.3
O1—Ru1—P4690.15 (15)C32—C33—H33A119.3
P31—Ru1—P4683.89 (5)C35—C34—C33120.4 (7)
P1—Ru1—P4695.55 (6)C35—C34—H34A119.8
O1—Ru1—P1688.92 (15)C33—C34—H34A119.8
P31—Ru1—P16101.47 (6)C34—C35—C36119.6 (7)
P1—Ru1—P1684.54 (6)C34—C35—H35A120.2
P46—Ru1—P16174.58 (5)C36—C35—H35A120.2
O1—Ru1—Cl178.44 (14)C35—C36—C37120.5 (6)
P31—Ru1—Cl1169.14 (5)C35—C36—H36A119.7
P1—Ru1—Cl192.25 (5)C37—C36—H36A119.7
P46—Ru1—Cl191.13 (5)C32—C37—C36120.5 (6)
P16—Ru1—Cl183.46 (5)C32—C37—H37A119.7
Ru1—O1—H1A124 (5)C36—C37—H37A119.7
Ru1—O1—H2A101 (5)C39—C38—C43118.0 (5)
H1A—O1—H2A109 (7)C39—C38—P31119.1 (4)
C2—P1—C14102.9 (3)C43—C38—P31122.9 (5)
C2—P1—C898.3 (3)C40—C39—C38121.3 (6)
C14—P1—C899.5 (3)C40—C39—H39A119.3
C2—P1—Ru1124.3 (2)C38—C39—H39A119.3
C14—P1—Ru1107.0 (2)C39—C40—C41119.8 (7)
C8—P1—Ru1121.00 (19)C39—C40—H40A120.1
C3—C2—C7118.0 (6)C41—C40—H40A120.1
C3—C2—P1120.0 (5)C40—C41—C42120.2 (6)
C7—C2—P1121.6 (5)C40—C41—H41A119.9
C2—C3—C4122.1 (6)C42—C41—H41A119.9
C2—C3—H3A118.9C43—C42—C41120.2 (6)
C4—C3—H3A118.9C43—C42—H42A119.9
C5—C4—C3118.7 (7)C41—C42—H42A119.9
C5—C4—H4A120.6C42—C43—C38120.4 (6)
C3—C4—H4A120.6C42—C43—H43A119.8
C6—C5—C4120.1 (7)C38—C43—H43A119.8
C6—C5—H5A119.9C45—C44—P31113.8 (4)
C4—C5—H5A119.9C45—C44—H44A108.8
C5—C6—C7120.5 (7)P31—C44—H44A108.8
C5—C6—H6A119.7C45—C44—H44B108.8
C7—C6—H6A119.7P31—C44—H44B108.8
C6—C7—C2120.4 (7)H44A—C44—H44B107.7
C6—C7—H7A119.8C44—C45—P46110.0 (4)
C2—C7—H7A119.8C44—C45—H45A109.7
C13—C8—C9116.6 (6)P46—C45—H45A109.7
C13—C8—P1120.7 (5)C44—C45—H45B109.7
C9—C8—P1122.6 (5)P46—C45—H45B109.7
C10—C9—C8121.9 (6)H45A—C45—H45B108.2
C10—C9—H9A119.1C53—P46—C47102.6 (3)
C8—C9—H9A119.1C53—P46—C45103.7 (3)
C9—C10—C11120.1 (7)C47—P46—C45104.0 (3)
C9—C10—H10A119.9C53—P46—Ru1111.40 (19)
C11—C10—H10A119.9C47—P46—Ru1123.01 (19)
C12—C11—C10119.6 (6)C45—P46—Ru1110.29 (19)
C12—C11—H11A120.2C48—C47—C52118.7 (6)
C10—C11—H11A120.2C48—C47—P46121.5 (5)
C11—C12—C13119.9 (7)C52—C47—P46119.7 (5)
C11—C12—H12A120.1C47—C48—C49120.6 (6)
C13—C12—H12A120.1C47—C48—H48A119.7
C8—C13—C12121.9 (6)C49—C48—H48A119.7
C8—C13—H13A119.1C50—C49—C48120.4 (7)
C12—C13—H13A119.1C50—C49—H49A119.8
C15—C14—P1109.9 (4)C48—C49—H49A119.8
C15—C14—H14A109.7C49—C50—C51120.1 (7)
P1—C14—H14A109.7C49—C50—H50A120.0
C15—C14—H14B109.7C51—C50—H50A120.0
P1—C14—H14B109.7C50—C51—C52119.9 (6)
H14A—C14—H14B108.2C50—C51—H51A120.0
C14—C15—P16109.7 (4)C52—C51—H51A120.0
C14—C15—H15A109.7C47—C52—C51120.3 (6)
P16—C15—H15A109.7C47—C52—H52A119.9
C14—C15—H15B109.7C51—C52—H52A119.9
P16—C15—H15B109.7C58—C53—C54117.6 (5)
H15A—C15—H15B108.2C58—C53—P46121.5 (4)
C15—P16—C23103.6 (3)C54—C53—P46120.5 (4)
C15—P16—C17104.0 (3)C55—C54—C53121.3 (6)
C23—P16—C1799.0 (3)C55—C54—H54A119.3
C15—P16—Ru1103.9 (2)C53—C54—H54A119.3
C23—P16—Ru1124.07 (19)C56—C55—C54119.6 (6)
C17—P16—Ru1119.8 (2)C56—C55—H55A120.2
C22—C17—C18118.2 (6)C54—C55—H55A120.2
C22—C17—P16120.3 (5)C55—C56—C57119.9 (6)
C18—C17—P16121.5 (5)C55—C56—H56A120.0
C17—C18—C19119.9 (8)C57—C56—H56A120.0
C17—C18—H18A120.1C58—C57—C56120.6 (6)
C19—C18—H18A120.1C58—C57—H57A119.7
C20—C19—C18120.7 (8)C56—C57—H57A119.7
C20—C19—H19A119.7C57—C58—C53120.9 (6)
C18—C19—H19A119.7C57—C58—H58A119.6
C19—C20—C21120.6 (7)C53—C58—H58A119.5
C19—C20—H20A119.7F2—P61—F194.5 (5)
C21—C20—H20A119.7F2—P61—F491.5 (4)
C22—C21—C20119.6 (8)F1—P61—F490.9 (4)
C22—C21—H21A120.2F2—P61—F592.5 (5)
C20—C21—H21A120.2F1—P61—F590.2 (3)
C21—C22—C17121.0 (8)F4—P61—F5175.8 (4)
C21—C22—H22A119.5F2—P61—F3177.3 (4)
C17—C22—H22A119.5F1—P61—F387.8 (4)
C28—C23—C24118.2 (6)F4—P61—F387.1 (4)
C28—C23—P16122.3 (5)F5—P61—F388.8 (4)
C24—C23—P16119.5 (5)F2—P61—F688.7 (4)
C25—C24—C23119.9 (6)F1—P61—F6176.8 (4)
C25—C24—H24A120.1F4—P61—F689.2 (3)
C23—C24—H24A120.1F5—P61—F689.5 (3)
C26—C25—C24121.3 (7)F3—P61—F689.0 (4)
C26—C25—H25A119.4Cl2A—C59A—Cl1A92.3 (15)
C24—C25—H25A119.4Cl2A—C59A—H59B113.2
C27—C26—C25119.1 (7)Cl1A—C59A—H59B113.2
C27—C26—H26A120.5Cl2A—C59A—H59A113.2
C25—C26—H26A120.5Cl1A—C59A—H59A113.2
C26—C27—C28121.5 (7)H59B—C59A—H59A110.6
C26—C27—H27A119.3C59A—Cl2A—Cl2Ai146.7 (13)
C28—C27—H27A119.3Cl2B—C59B—Cl1B97.5 (14)
C27—C28—C23120.1 (6)Cl2B—C59B—H59D112.3
C27—C28—H28A120.0Cl1B—C59B—H59D112.3
C23—C28—H28A120.0Cl2B—C59B—H59C112.3
C38—P31—C44105.2 (3)Cl1B—C59B—H59C112.3
C38—P31—C32102.0 (3)H59D—C59B—H59C109.9
C44—P31—C3297.1 (3)Cl4—C60—Cl3107.6 (13)
C38—P31—Ru1120.74 (19)Cl4—C60—H60B110.2
C44—P31—Ru1109.26 (19)Cl3—C60—H60B110.2
C32—P31—Ru1119.35 (19)Cl4—C60—H60A110.2
C37—C32—C33117.5 (6)Cl3—C60—H60A110.2
C37—C32—P31123.6 (5)H60B—C60—H60A108.5
O1—Ru1—P1—C2178.2 (8)P1—Ru1—P31—C3816.1 (2)
P31—Ru1—P1—C224.4 (3)P46—Ru1—P31—C38110.8 (2)
P46—Ru1—P1—C260.2 (3)P16—Ru1—P31—C3869.9 (2)
P16—Ru1—P1—C2125.2 (3)Cl1—Ru1—P31—C38173.9 (3)
Cl1—Ru1—P1—C2151.5 (2)O1—Ru1—P31—C4478.7 (2)
O1—Ru1—P1—C1458.8 (8)P1—Ru1—P31—C44106.0 (2)
P31—Ru1—P1—C1495.0 (2)P46—Ru1—P31—C4411.2 (2)
P46—Ru1—P1—C14179.6 (2)P16—Ru1—P31—C44168.0 (2)
P16—Ru1—P1—C145.8 (2)Cl1—Ru1—P31—C4451.9 (4)
Cl1—Ru1—P1—C1489.0 (2)O1—Ru1—P31—C3231.5 (3)
O1—Ru1—P1—C853.8 (8)P1—Ru1—P31—C32143.8 (2)
P31—Ru1—P1—C8152.3 (2)P46—Ru1—P31—C32121.4 (2)
P46—Ru1—P1—C867.7 (2)P16—Ru1—P31—C3257.8 (2)
P16—Ru1—P1—C8106.8 (2)Cl1—Ru1—P31—C3258.4 (4)
Cl1—Ru1—P1—C823.6 (2)C38—P31—C32—C3711.5 (6)
C14—P1—C2—C3178.3 (5)C44—P31—C32—C37118.7 (5)
C8—P1—C2—C379.9 (5)Ru1—P31—C32—C37124.4 (5)
Ru1—P1—C2—C357.0 (6)C38—P31—C32—C33164.2 (5)
C14—P1—C2—C78.9 (6)C44—P31—C32—C3357.0 (5)
C8—P1—C2—C792.9 (6)Ru1—P31—C32—C3359.8 (5)
Ru1—P1—C2—C7130.2 (5)C37—C32—C33—C342.5 (9)
C7—C2—C3—C40.3 (10)P31—C32—C33—C34178.5 (5)
P1—C2—C3—C4172.8 (5)C32—C33—C34—C352.1 (10)
C2—C3—C4—C50.8 (11)C33—C34—C35—C360.2 (11)
C3—C4—C5—C62.0 (12)C34—C35—C36—C371.1 (10)
C4—C5—C6—C72.2 (14)C33—C32—C37—C361.1 (9)
C5—C6—C7—C21.2 (13)P31—C32—C37—C36176.9 (5)
C3—C2—C7—C60.1 (11)C35—C36—C37—C320.6 (10)
P1—C2—C7—C6172.8 (6)C44—P31—C38—C39174.3 (5)
C2—P1—C8—C13165.5 (5)C32—P31—C38—C3973.4 (5)
C14—P1—C8—C1360.8 (5)Ru1—P31—C38—C3961.7 (6)
Ru1—P1—C8—C1355.7 (5)C44—P31—C38—C433.1 (6)
C2—P1—C8—C911.0 (5)C32—P31—C38—C43103.9 (5)
C14—P1—C8—C9115.6 (5)Ru1—P31—C38—C43120.9 (5)
Ru1—P1—C8—C9127.8 (4)C43—C38—C39—C401.4 (10)
C13—C8—C9—C100.5 (9)P31—C38—C39—C40176.0 (6)
P1—C8—C9—C10176.0 (5)C38—C39—C40—C411.5 (11)
C8—C9—C10—C111.1 (10)C39—C40—C41—C420.4 (12)
C9—C10—C11—C121.8 (10)C40—C41—C42—C430.6 (12)
C10—C11—C12—C130.8 (9)C41—C42—C43—C380.7 (11)
C9—C8—C13—C121.5 (9)C39—C38—C43—C420.4 (9)
P1—C8—C13—C12175.2 (5)P31—C38—C43—C42177.0 (5)
C11—C12—C13—C80.8 (9)C38—P31—C44—C4597.5 (4)
C2—P1—C14—C15168.6 (4)C32—P31—C44—C45158.0 (4)
C8—P1—C14—C1590.5 (4)Ru1—P31—C44—C4533.4 (4)
Ru1—P1—C14—C1536.2 (4)P31—C44—C45—P4639.8 (5)
P1—C14—C15—P1655.5 (5)C44—C45—P46—C5390.4 (4)
C14—C15—P16—C2383.4 (4)C44—C45—P46—C47162.7 (4)
C14—C15—P16—C17173.5 (4)C44—C45—P46—Ru129.0 (4)
C14—C15—P16—Ru147.4 (4)O1—Ru1—P46—C5315.1 (2)
O1—Ru1—P16—C15152.2 (2)P31—Ru1—P46—C53107.0 (2)
P31—Ru1—P16—C15116.1 (2)P1—Ru1—P46—C53155.7 (2)
P1—Ru1—P16—C1519.2 (2)Cl1—Ru1—P46—C5363.3 (2)
Cl1—Ru1—P16—C1573.7 (2)O1—Ru1—P46—C47137.4 (3)
O1—Ru1—P16—C2390.5 (3)P31—Ru1—P46—C47130.7 (2)
P31—Ru1—P16—C231.3 (2)P1—Ru1—P46—C4733.5 (2)
P1—Ru1—P16—C2398.2 (2)Cl1—Ru1—P46—C4758.9 (2)
Cl1—Ru1—P16—C23168.9 (2)O1—Ru1—P46—C4599.5 (2)
O1—Ru1—P16—C1736.8 (3)P31—Ru1—P46—C457.6 (2)
P31—Ru1—P16—C17128.5 (3)P1—Ru1—P46—C4589.7 (2)
P1—Ru1—P16—C17134.6 (3)Cl1—Ru1—P46—C45177.9 (2)
Cl1—Ru1—P16—C1741.7 (3)C53—P46—C47—C4896.0 (5)
C15—P16—C17—C22177.6 (5)C45—P46—C47—C4811.8 (6)
C23—P16—C17—C2271.1 (6)Ru1—P46—C47—C48137.8 (4)
Ru1—P16—C17—C2267.0 (6)C53—P46—C47—C5282.5 (5)
C15—P16—C17—C180.2 (6)C45—P46—C47—C52169.7 (5)
C23—P16—C17—C18106.3 (5)Ru1—P46—C47—C5243.7 (5)
Ru1—P16—C17—C18115.6 (5)C52—C47—C48—C491.3 (9)
C22—C17—C18—C190.1 (10)P46—C47—C48—C49177.2 (5)
P16—C17—C18—C19177.4 (5)C47—C48—C49—C500.8 (10)
C17—C18—C19—C200.2 (11)C48—C49—C50—C510.5 (11)
C18—C19—C20—C210.6 (11)C49—C50—C51—C521.4 (10)
C19—C20—C21—C220.5 (12)C48—C47—C52—C510.4 (9)
C20—C21—C22—C170.1 (11)P46—C47—C52—C51178.1 (4)
C18—C17—C22—C210.2 (10)C50—C51—C52—C470.9 (9)
P16—C17—C22—C21177.3 (5)C47—P46—C53—C5847.0 (6)
C15—P16—C23—C281.0 (6)C45—P46—C53—C58155.0 (5)
C17—P16—C23—C28105.9 (5)Ru1—P46—C53—C5886.4 (5)
Ru1—P16—C23—C28118.4 (5)C47—P46—C53—C54139.9 (5)
C15—P16—C23—C24179.1 (5)C45—P46—C53—C5431.9 (6)
C17—P16—C23—C2472.2 (5)Ru1—P46—C53—C5486.8 (5)
Ru1—P16—C23—C2463.4 (5)C58—C53—C54—C550.7 (9)
C28—C23—C24—C252.8 (9)P46—C53—C54—C55172.7 (5)
P16—C23—C24—C25179.0 (5)C53—C54—C55—C560.9 (10)
C23—C24—C25—C261.1 (10)C54—C55—C56—C570.2 (10)
C24—C25—C26—C270.1 (11)C55—C56—C57—C581.4 (10)
C25—C26—C27—C280.4 (11)C56—C57—C58—C531.5 (10)
C26—C27—C28—C232.2 (10)C54—C53—C58—C570.4 (9)
C24—C23—C28—C273.3 (9)P46—C53—C58—C57173.8 (5)
P16—C23—C28—C27178.5 (5)Cl1A—C59A—Cl2A—Cl2Ai14 (5)
O1—Ru1—P31—C38159.2 (3)
Symmetry code: (i) x+1, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H2A···Cl10.91 (2)2.47 (7)2.970 (5)115 (6)
This dataitem was not found in the cif. top
Ru1—O12.204 (5)Ru1—P462.3706 (17)
Ru1—P312.3254 (16)Ru1—P162.4252 (17)
Ru1—P12.3658 (18)Ru1—Cl12.4803 (15)
O1—Ru1—P3191.90 (14)P1—Ru1—P1684.54 (6)
O1—Ru1—P1169.19 (14)P46—Ru1—P16174.58 (5)
P31—Ru1—P197.81 (5)O1—Ru1—Cl178.43 (13)
O1—Ru1—P4690.15 (14)P31—Ru1—Cl1169.14 (5)
P31—Ru1—P4683.89 (5)P1—Ru1—Cl192.25 (5)
P1—Ru1—P4695.55 (6)P46—Ru1—Cl191.13 (5)
O1—Ru1—P1688.91 (14)P16—Ru1—Cl183.46 (5)
P31—Ru1—P16101.48 (6)
This dataitem was not found in the cif.
 

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