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In the title compound, [Ru(C10H15)(C14H15)], the coordinating rings make an angle of 1.0 (1)° with each other and are rotated away from the ideal eclipsed conformation by ca 13°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802012096/cf6194sup1.cif
Contains datablocks 1, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802012096/cf61941sup2.hkl
Contains datablock 1

CCDC reference: 193707

Key indicators

  • Single-crystal X-ray study
  • T = 183 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.031
  • wR factor = 0.080
  • Data-to-parameter ratio = 19.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
ABSTM_02 Alert B The ratio of Tmax/Tmin expected RT(exp) is > 1.20 Absorption corrections should be applied. Tmin and Tmax expected: 0.686 0.851 RT(exp) = 1.241
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
0 Alert Level C = Please check

Computing details top

Data collection: P3 (Nicolet, 1987); cell refinement: P3; data reduction: XDISK (Nicolet, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.

(1) top
Crystal data top
[Ru(C10H15)(C14H15)]Z = 2
Mr = 419.55F(000) = 436
Triclinic, P1Dx = 1.423 Mg m3
a = 8.651 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.949 (2) ÅCell parameters from 50 reflections
c = 11.575 (3) Åθ = 10–11.5°
α = 82.82 (2)°µ = 0.80 mm1
β = 82.09 (2)°T = 183 K
γ = 88.88 (2)°Tablet, yellow
V = 979.0 (4) Å30.5 × 0.4 × 0.2 mm
Data collection top
Nicolet R3
diffractometer
Rint = 0.011
Radiation source: fine-focus sealed tubeθmax = 27.5°, θmin = 3.1°
Graphite monochromatorh = 114
ω scansk = 1212
4763 measured reflectionsl = 1415
4477 independent reflections3 standard reflections every 147 reflections
4120 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F2Primary atom site location: Patterson
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.080H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0512P)2 + 0.7774P]
where P = (Fo2 + 2Fc2)/3
4477 reflections(Δ/σ)max = 0.008
233 parametersΔρmax = 3.08 e Å3
0 restraintsΔρmin = 0.44 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.

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

0.4671 (0.0056) x + 7.1725 (0.0049) y - 6.7659 (0.0057) z = 2.0808 (0.0026)

* -0.0122 (0.0018) C1 * 0.0307 (0.0019) C2 * -0.0053 (0.0019) C3 * -0.0075 (0.0020) C3A * -0.0193 (0.0018) C4 * 0.0178 (0.0018) C4A * 0.0174 (0.0018) C7A * -0.0133 (0.0018) C8 * -0.0083 (0.0020) C8A -1.8394 (0.0012) Ru

Rms deviation of fitted atoms = 0.0164

- 0.5633 (0.0099) x - 7.2575 (0.0082) y + 6.6256 (0.0111) z = 1.4885 (0.0042)

Angle to previous plane (with approximate e.s.d.) = 0.97 (0.14)

* 0.0021 (0.0014) C11 * -0.0006 (0.0014) C12 * -0.0012 (0.0014) C13 * 0.0025 (0.0014) C14 * -0.0029 (0.0014) C15 - 1.7883 (0.0012) Ru

Rms deviation of fitted atoms = 0.0020

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
Ru0.14892 (2)0.203674 (16)0.190517 (14)0.01901 (7)
C10.0468 (3)0.3889 (2)0.1098 (2)0.0271 (5)
H10.05880.41320.13220.033*
C20.1016 (3)0.3069 (2)0.0203 (2)0.0296 (5)
H20.03890.27050.02940.036*
C30.2651 (3)0.2886 (2)0.0174 (2)0.0273 (5)
H30.32970.23490.03210.033*
C3A0.3163 (3)0.3655 (2)0.10290 (19)0.0215 (4)
C40.4674 (3)0.3851 (2)0.1358 (2)0.0231 (4)
C4A0.4735 (3)0.4689 (2)0.2196 (2)0.0234 (4)
C50.6168 (3)0.5109 (3)0.2682 (3)0.0333 (6)
H5A0.70450.53290.20450.040*
H5B0.64990.43840.32640.040*
C60.5619 (4)0.6369 (3)0.3264 (3)0.0390 (6)
H6A0.58080.71990.26980.047*
H6B0.61740.64480.39460.047*
C70.3864 (3)0.6154 (3)0.3661 (2)0.0333 (6)
H7A0.36680.56610.44650.040*
H7B0.32990.70290.36450.040*
C7A0.3376 (3)0.5315 (2)0.2767 (2)0.0236 (4)
C80.1915 (3)0.5123 (2)0.2507 (2)0.0235 (4)
C8A0.1790 (3)0.4284 (2)0.1602 (2)0.0217 (4)
C90.0462 (3)0.5729 (3)0.3121 (3)0.0344 (6)
H9A0.07570.63460.36510.041*
H9B0.01950.50030.35760.041*
H9C0.01180.62310.25360.041*
C100.6067 (3)0.3161 (3)0.0760 (2)0.0318 (5)
H10A0.63640.36340.00330.038*
H10B0.58050.22190.07070.038*
H10C0.69410.31810.12140.038*
C110.2593 (3)0.0501 (2)0.3019 (2)0.0232 (4)
C120.1753 (3)0.0136 (2)0.2246 (2)0.0228 (4)
C130.0128 (3)0.0217 (2)0.2493 (2)0.0236 (4)
C140.0031 (3)0.1068 (2)0.3418 (2)0.0250 (5)
C150.1485 (3)0.1250 (2)0.3738 (2)0.0253 (5)
C160.4301 (3)0.0371 (3)0.3113 (3)0.0365 (6)
H16A0.44600.03140.37720.044*
H16B0.47050.12450.32450.044*
H16C0.48560.00970.23820.044*
C170.2442 (3)0.1052 (3)0.1373 (2)0.0316 (5)
H17A0.35440.08260.11230.038*
H17B0.18780.09330.06890.038*
H17C0.23530.19960.17380.038*
C180.1168 (3)0.0295 (3)0.1929 (3)0.0345 (6)
H18A0.15490.11600.23640.041*
H18B0.07800.04240.11140.041*
H18C0.20230.03670.19400.041*
C190.1529 (3)0.1625 (3)0.3989 (3)0.0381 (6)
H19A0.19420.10020.46820.046*
H19B0.22890.17280.34300.046*
H19C0.13330.25100.42290.046*
C200.1872 (4)0.2056 (3)0.4672 (2)0.0413 (7)
H20A0.11180.27970.47560.050*
H20B0.29250.24300.44490.050*
H20C0.18250.14660.54200.050*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru0.02157 (10)0.01568 (10)0.01959 (10)0.00024 (6)0.00179 (7)0.00265 (6)
C10.0266 (11)0.0203 (11)0.0341 (13)0.0014 (9)0.0079 (10)0.0018 (9)
C20.0420 (14)0.0235 (11)0.0248 (11)0.0053 (10)0.0125 (10)0.0010 (9)
C30.0365 (13)0.0226 (11)0.0216 (11)0.0020 (10)0.0006 (9)0.0030 (9)
C3A0.0255 (11)0.0162 (10)0.0211 (10)0.0007 (8)0.0019 (8)0.0018 (8)
C40.0234 (11)0.0175 (10)0.0264 (11)0.0004 (8)0.0018 (9)0.0014 (8)
C4A0.0225 (11)0.0201 (10)0.0269 (11)0.0008 (8)0.0027 (9)0.0013 (8)
C50.0284 (12)0.0324 (13)0.0411 (15)0.0008 (10)0.0098 (11)0.0066 (11)
C60.0427 (16)0.0370 (15)0.0414 (15)0.0072 (12)0.0133 (12)0.0113 (12)
C70.0418 (15)0.0292 (13)0.0307 (13)0.0001 (11)0.0057 (11)0.0103 (10)
C7A0.0291 (12)0.0191 (10)0.0221 (10)0.0006 (9)0.0007 (9)0.0036 (8)
C80.0256 (11)0.0165 (10)0.0266 (11)0.0022 (8)0.0023 (9)0.0026 (8)
C8A0.0234 (11)0.0151 (10)0.0252 (11)0.0008 (8)0.0010 (8)0.0006 (8)
C90.0290 (13)0.0304 (13)0.0423 (15)0.0061 (10)0.0064 (11)0.0119 (11)
C100.0256 (12)0.0273 (12)0.0404 (14)0.0025 (9)0.0057 (10)0.0075 (10)
C110.0247 (11)0.0192 (10)0.0247 (11)0.0021 (8)0.0038 (9)0.0014 (8)
C120.0299 (12)0.0155 (10)0.0221 (10)0.0019 (8)0.0013 (9)0.0018 (8)
C130.0245 (11)0.0170 (10)0.0280 (11)0.0039 (8)0.0027 (9)0.0016 (8)
C140.0268 (11)0.0199 (10)0.0251 (11)0.0012 (9)0.0040 (9)0.0006 (9)
C150.0346 (13)0.0189 (10)0.0218 (11)0.0003 (9)0.0028 (9)0.0005 (8)
C160.0281 (13)0.0360 (14)0.0450 (16)0.0005 (11)0.0112 (11)0.0040 (12)
C170.0406 (14)0.0219 (11)0.0319 (13)0.0044 (10)0.0004 (11)0.0086 (10)
C180.0319 (13)0.0325 (13)0.0402 (15)0.0074 (11)0.0106 (11)0.0010 (11)
C190.0350 (14)0.0313 (13)0.0418 (15)0.0068 (11)0.0123 (12)0.0007 (11)
C200.068 (2)0.0313 (14)0.0266 (13)0.0039 (13)0.0088 (13)0.0095 (11)
Geometric parameters (Å, º) top
Ru—C122.162 (2)C8—C8A1.434 (3)
Ru—C132.164 (2)C8—C91.510 (3)
Ru—C152.167 (2)C9—H9A0.980
Ru—C112.167 (2)C9—H9B0.980
Ru—C142.172 (2)C9—H9C0.980
Ru—C12.187 (2)C10—H10A0.980
Ru—C32.189 (2)C10—H10B0.980
Ru—C22.192 (2)C10—H10C0.980
Ru—C8A2.234 (2)C11—C121.439 (3)
Ru—C3A2.235 (2)C11—C151.440 (3)
C1—C21.422 (4)C11—C161.499 (3)
C1—C8A1.436 (3)C12—C131.441 (3)
C1—H10.950C12—C171.500 (3)
C2—C31.419 (4)C13—C141.436 (3)
C2—H20.950C13—C181.500 (3)
C3—C3A1.444 (3)C14—C151.431 (4)
C3—H30.950C14—C191.501 (3)
C3A—C41.435 (3)C15—C201.500 (3)
C3A—C8A1.450 (3)C16—H16A0.980
C4—C4A1.362 (3)C16—H16B0.980
C4—C101.503 (3)C16—H16C0.980
C4A—C7A1.438 (3)C17—H17A0.980
C4A—C51.516 (3)C17—H17B0.980
C5—C61.533 (4)C17—H17C0.980
C5—H5A0.990C18—H18A0.980
C5—H5B0.990C18—H18B0.980
C6—C71.536 (4)C18—H18C0.980
C6—H6A0.990C19—H19A0.980
C6—H6B0.990C19—H19B0.980
C7—C7A1.516 (3)C19—H19C0.980
C7—H7A0.990C20—H20A0.980
C7—H7B0.990C20—H20B0.980
C7A—C81.361 (3)C20—H20C0.980
C12—Ru—C1338.92 (9)C6—C7—H7A111.1
C12—Ru—C1565.01 (9)C7A—C7—H7B111.1
C13—Ru—C1564.85 (9)C6—C7—H7B111.1
C12—Ru—C1138.82 (9)H7A—C7—H7B109.0
C13—Ru—C1165.03 (9)C8—C7A—C4A122.5 (2)
C15—Ru—C1138.80 (9)C8—C7A—C7128.4 (2)
C12—Ru—C1464.95 (9)C4A—C7A—C7109.1 (2)
C13—Ru—C1438.70 (9)C7A—C8—C8A116.7 (2)
C15—Ru—C1438.52 (9)C7A—C8—C9123.6 (2)
C11—Ru—C1464.81 (9)C8A—C8—C9119.8 (2)
C12—Ru—C1153.81 (10)C8—C8A—C1131.7 (2)
C13—Ru—C1121.99 (9)C8—C8A—C3A120.6 (2)
C15—Ru—C1130.62 (10)C1—C8A—C3A107.7 (2)
C11—Ru—C1166.40 (9)C8—C8A—Ru124.68 (16)
C14—Ru—C1112.40 (9)C1—C8A—Ru69.26 (13)
C12—Ru—C3113.01 (9)C3A—C8A—Ru71.11 (12)
C13—Ru—C3132.28 (9)C8—C9—H9A109.5
C15—Ru—C3152.70 (10)C8—C9—H9B109.5
C11—Ru—C3121.72 (9)H9A—C9—H9B109.5
C14—Ru—C3168.12 (10)C8—C9—H9C109.5
C1—Ru—C363.76 (10)H9A—C9—H9C109.5
C12—Ru—C2122.86 (9)H9B—C9—H9C109.5
C13—Ru—C2113.80 (9)C4—C10—H10A109.5
C15—Ru—C2167.06 (10)C4—C10—H10B109.5
C11—Ru—C2153.72 (10)H10A—C10—H10B109.5
C14—Ru—C2132.24 (10)C4—C10—H10C109.5
C1—Ru—C237.90 (10)H10A—C10—H10C109.5
C3—Ru—C237.81 (10)H10B—C10—H10C109.5
C12—Ru—C8A166.97 (9)C12—C11—C15107.8 (2)
C13—Ru—C8A152.88 (9)C12—C11—C16126.8 (2)
C15—Ru—C8A111.77 (9)C15—C11—C16125.3 (2)
C11—Ru—C8A130.71 (9)C12—C11—Ru70.38 (13)
C14—Ru—C8A121.22 (9)C15—C11—Ru70.59 (13)
C1—Ru—C8A37.88 (9)C16—C11—Ru126.59 (17)
C3—Ru—C8A63.49 (9)C11—C12—C13107.9 (2)
C2—Ru—C8A63.01 (9)C11—C12—C17125.9 (2)
C12—Ru—C3A131.53 (9)C13—C12—C17126.2 (2)
C13—Ru—C3A168.06 (9)C11—C12—Ru70.81 (13)
C15—Ru—C3A120.93 (9)C13—C12—Ru70.63 (13)
C11—Ru—C3A112.09 (9)C17—C12—Ru126.04 (17)
C14—Ru—C3A152.16 (9)C14—C13—C12107.9 (2)
C1—Ru—C3A63.57 (9)C14—C13—C18126.5 (2)
C3—Ru—C3A38.06 (9)C12—C13—C18125.4 (2)
C2—Ru—C3A63.14 (9)C14—C13—Ru70.95 (13)
C8A—Ru—C3A37.85 (8)C12—C13—Ru70.45 (13)
C2—C1—C8A108.1 (2)C18—C13—Ru127.01 (17)
C2—C1—Ru71.23 (14)C15—C14—C13108.2 (2)
C8A—C1—Ru72.85 (13)C15—C14—C19125.6 (2)
C2—C1—H1126.0C13—C14—C19126.2 (2)
C8A—C1—H1126.0C15—C14—Ru70.56 (13)
Ru—C1—H1121.7C13—C14—Ru70.36 (13)
C3—C2—C1108.9 (2)C19—C14—Ru126.69 (17)
C3—C2—Ru71.01 (14)C14—C15—C11108.2 (2)
C1—C2—Ru70.87 (14)C14—C15—C20126.6 (2)
C3—C2—H2125.6C11—C15—C20125.2 (2)
C1—C2—H2125.6C14—C15—Ru70.93 (13)
Ru—C2—H2124.2C11—C15—Ru70.61 (13)
C2—C3—C3A108.1 (2)C20—C15—Ru124.98 (18)
C2—C3—Ru71.19 (14)C11—C16—H16A109.5
C3A—C3—Ru72.70 (13)C11—C16—H16B109.5
C2—C3—H3125.9H16A—C16—H16B109.5
C3A—C3—H3125.9C11—C16—H16C109.5
Ru—C3—H3121.9H16A—C16—H16C109.5
C4—C3A—C3132.1 (2)H16B—C16—H16C109.5
C4—C3A—C8A120.8 (2)C12—C17—H17A109.5
C3—C3A—C8A107.1 (2)C12—C17—H17B109.5
C4—C3A—Ru124.42 (16)H17A—C17—H17B109.5
C3—C3A—Ru69.24 (13)C12—C17—H17C109.5
C8A—C3A—Ru71.04 (12)H17A—C17—H17C109.5
C4A—C4—C3A116.2 (2)H17B—C17—H17C109.5
C4A—C4—C10124.6 (2)C13—C18—H18A109.5
C3A—C4—C10119.3 (2)C13—C18—H18B109.5
C4—C4A—C7A123.2 (2)H18A—C18—H18B109.5
C4—C4A—C5127.5 (2)C13—C18—H18C109.5
C7A—C4A—C5109.3 (2)H18A—C18—H18C109.5
C4A—C5—C6103.5 (2)H18B—C18—H18C109.5
C4A—C5—H5A111.1C14—C19—H19A109.5
C6—C5—H5A111.1C14—C19—H19B109.5
C4A—C5—H5B111.1H19A—C19—H19B109.5
C6—C5—H5B111.1C14—C19—H19C109.5
H5A—C5—H5B109.0H19A—C19—H19C109.5
C5—C6—C7105.0 (2)H19B—C19—H19C109.5
C5—C6—H6A110.7C15—C20—H20A109.5
C7—C6—H6A110.7C15—C20—H20B109.5
C5—C6—H6B110.7H20A—C20—H20B109.5
C7—C6—H6B110.7C15—C20—H20C109.5
H6A—C6—H6B108.8H20A—C20—H20C109.5
C7A—C7—C6103.4 (2)H20B—C20—H20C109.5
C7A—C7—H7A111.1
 

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