In the title compound, [Ru(C17H20N)I(CO)], the distance between the Ru atom and the centroid of the cyclopentadiene ring is 1.850 (2)Å. The dihedral angle between the planes of the pyridine and cyclopentadiene rings is 53.8 (2)°.
Supporting information
CCDC reference: 610732
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.008 Å
- R factor = 0.036
- wR factor = 0.119
- Data-to-parameter ratio = 20.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.90
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.51 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C15 - C16 .. 5.61 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ru1 - C18 .. 5.35 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C10
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ru1
Alert level G
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.898
Tmax scaled 0.454 Tmin scaled 0.405
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
7 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
6 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
Data collection: RAPID-AUTO (Rigaku/MSC, 2004); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXL97.
Carbonyliodo{[1-(2-pyridylmethyl)cyclohexylmethyl]-
η5-cyclopentadienyl-
κN}ruthenium(II)
top
Crystal data top
[Ru(C17H20N)I(CO)] | F(000) = 960 |
Mr = 494.32 | Dx = 1.855 Mg m−3 |
Monoclinic, P21/c | Melting point: 184 K |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 6.7349 (13) Å | Cell parameters from 14276 reflections |
b = 22.903 (5) Å | θ = 3.1–27.6° |
c = 11.626 (2) Å | µ = 2.63 mm−1 |
β = 99.29 (3)° | T = 296 K |
V = 1769.8 (6) Å3 | Block, red |
Z = 4 | 0.36 × 0.32 × 0.30 mm |
Data collection top
Rigaku R-AXIS RAPID IP area-detector diffractometer | 4026 independent reflections |
Radiation source: rotating anode | 3435 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.057 |
ω scans | θmax = 27.5°, θmin = 3.1° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −8→8 |
Tmin = 0.451, Tmax = 0.506 | k = −29→29 |
17030 measured reflections | l = −15→15 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
wR(F2) = 0.119 | w = 1/[σ2(Fo2) + (0.063P)2 + 0.677P] where P = (Fo2 + 2Fc2)/3 |
S = 1.13 | (Δ/σ)max = 0.002 |
4026 reflections | Δρmax = 0.95 e Å−3 |
200 parameters | Δρmin = −1.37 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0093 (8) |
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 | x | y | z | Uiso*/Ueq | |
O1 | 0.0353 (8) | 0.5654 (2) | 0.5489 (4) | 0.1066 (18) | |
N1 | 0.1416 (5) | 0.67748 (14) | 0.3172 (3) | 0.0410 (7) | |
Ru1 | 0.28072 (5) | 0.595073 (12) | 0.36439 (3) | 0.04193 (14) | |
I1 | 0.53274 (5) | 0.652754 (14) | 0.53054 (3) | 0.05567 (15) | |
C1 | −0.0176 (6) | 0.69652 (19) | 0.3631 (4) | 0.0502 (10) | |
H1 | −0.0647 | 0.6734 | 0.4188 | 0.060* | |
C2 | −0.1147 (7) | 0.7487 (2) | 0.3318 (5) | 0.0616 (13) | |
H2 | −0.2238 | 0.7604 | 0.3662 | 0.074* | |
C3 | −0.0471 (8) | 0.7832 (2) | 0.2489 (5) | 0.0634 (13) | |
H3 | −0.1098 | 0.8185 | 0.2259 | 0.076* | |
C4 | 0.1125 (8) | 0.76458 (19) | 0.2016 (4) | 0.0584 (12) | |
H4 | 0.1577 | 0.7871 | 0.1445 | 0.070* | |
C5 | 0.2119 (6) | 0.71193 (16) | 0.2368 (4) | 0.0426 (8) | |
C6 | 0.3965 (6) | 0.69470 (17) | 0.1893 (4) | 0.0478 (10) | |
H6A | 0.5044 | 0.6893 | 0.2545 | 0.057* | |
H6B | 0.4342 | 0.7271 | 0.1437 | 0.057* | |
C7 | 0.3850 (7) | 0.63911 (18) | 0.1124 (4) | 0.0450 (9) | |
C8 | 0.2069 (9) | 0.6424 (2) | 0.0136 (4) | 0.0612 (12) | |
H8A | 0.2096 | 0.6798 | −0.0253 | 0.073* | |
H8B | 0.0833 | 0.6405 | 0.0463 | 0.073* | |
C9 | 0.2054 (11) | 0.5935 (3) | −0.0766 (5) | 0.0832 (19) | |
H9A | 0.0927 | 0.5990 | −0.1390 | 0.100* | |
H9B | 0.1886 | 0.5561 | −0.0401 | 0.100* | |
C10 | 0.4029 (15) | 0.5932 (3) | −0.1274 (6) | 0.107 (3) | |
H10A | 0.4022 | 0.5609 | −0.1813 | 0.128* | |
H10B | 0.4141 | 0.6292 | −0.1700 | 0.128* | |
C11 | 0.5774 (12) | 0.5877 (3) | −0.0321 (7) | 0.094 (2) | |
H11A | 0.7008 | 0.5885 | −0.0651 | 0.113* | |
H11B | 0.5705 | 0.5503 | 0.0063 | 0.113* | |
C12 | 0.5831 (9) | 0.6371 (2) | 0.0589 (6) | 0.0708 (15) | |
H12A | 0.6019 | 0.6743 | 0.0221 | 0.085* | |
H12B | 0.6965 | 0.6310 | 0.1207 | 0.085* | |
C13 | 0.3759 (7) | 0.58532 (17) | 0.1890 (4) | 0.0452 (9) | |
C14 | 0.2017 (9) | 0.5499 (2) | 0.1990 (5) | 0.0671 (14) | |
H14 | 0.0713 | 0.5517 | 0.1476 | 0.081* | |
C15 | 0.2590 (14) | 0.5081 (2) | 0.2876 (5) | 0.090 (2) | |
H15 | 0.1750 | 0.4761 | 0.3085 | 0.108* | |
C16 | 0.4638 (12) | 0.5184 (2) | 0.3365 (5) | 0.0774 (19) | |
H16 | 0.5460 | 0.4950 | 0.3969 | 0.093* | |
C17 | 0.5310 (8) | 0.56494 (19) | 0.2729 (4) | 0.0551 (11) | |
H17 | 0.6679 | 0.5808 | 0.2865 | 0.066* | |
C18 | 0.1195 (8) | 0.5777 (2) | 0.4769 (5) | 0.0661 (13) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O1 | 0.129 (4) | 0.092 (3) | 0.119 (4) | 0.011 (3) | 0.082 (4) | 0.036 (3) |
N1 | 0.0374 (16) | 0.0405 (15) | 0.0448 (18) | −0.0015 (13) | 0.0056 (14) | −0.0030 (14) |
Ru1 | 0.0557 (2) | 0.03466 (19) | 0.0378 (2) | −0.00105 (13) | 0.01469 (15) | 0.00309 (11) |
I1 | 0.0524 (2) | 0.0670 (2) | 0.0468 (2) | 0.00613 (13) | 0.00575 (14) | −0.01008 (12) |
C1 | 0.038 (2) | 0.053 (2) | 0.059 (3) | −0.0019 (18) | 0.0084 (19) | −0.0058 (19) |
C2 | 0.041 (2) | 0.066 (3) | 0.075 (3) | 0.007 (2) | 0.002 (2) | −0.019 (3) |
C3 | 0.059 (3) | 0.050 (2) | 0.072 (3) | 0.014 (2) | −0.016 (3) | −0.006 (2) |
C4 | 0.074 (3) | 0.044 (2) | 0.053 (3) | 0.005 (2) | −0.004 (2) | 0.0054 (19) |
C5 | 0.047 (2) | 0.0374 (18) | 0.042 (2) | −0.0008 (16) | 0.0034 (17) | 0.0025 (15) |
C6 | 0.050 (2) | 0.042 (2) | 0.054 (2) | −0.0062 (17) | 0.0144 (19) | 0.0070 (17) |
C7 | 0.050 (2) | 0.0441 (19) | 0.044 (2) | 0.0042 (17) | 0.0195 (19) | 0.0084 (17) |
C8 | 0.076 (3) | 0.068 (3) | 0.040 (2) | 0.016 (2) | 0.008 (2) | 0.004 (2) |
C9 | 0.113 (5) | 0.089 (4) | 0.045 (3) | 0.025 (4) | 0.004 (3) | −0.008 (3) |
C10 | 0.174 (9) | 0.096 (5) | 0.064 (4) | 0.031 (5) | 0.059 (5) | −0.002 (3) |
C11 | 0.112 (5) | 0.087 (4) | 0.099 (5) | 0.033 (4) | 0.069 (5) | 0.013 (4) |
C12 | 0.067 (3) | 0.070 (3) | 0.086 (4) | 0.005 (3) | 0.044 (3) | 0.015 (3) |
C13 | 0.061 (3) | 0.0405 (18) | 0.036 (2) | −0.0022 (18) | 0.0139 (18) | −0.0009 (15) |
C14 | 0.091 (4) | 0.064 (3) | 0.050 (3) | −0.030 (3) | 0.021 (3) | −0.010 (2) |
C15 | 0.182 (8) | 0.038 (2) | 0.066 (3) | −0.023 (3) | 0.066 (4) | −0.007 (2) |
C16 | 0.136 (6) | 0.050 (3) | 0.052 (3) | 0.041 (3) | 0.033 (3) | 0.011 (2) |
C17 | 0.069 (3) | 0.055 (2) | 0.043 (2) | 0.026 (2) | 0.016 (2) | 0.0012 (19) |
C18 | 0.067 (3) | 0.050 (2) | 0.087 (4) | −0.003 (2) | 0.030 (3) | 0.015 (3) |
Geometric parameters (Å, º) top
O1—C18 | 1.120 (6) | C7—C12 | 1.561 (6) |
N1—C1 | 1.346 (5) | C8—C9 | 1.534 (7) |
N1—C5 | 1.365 (5) | C8—H8A | 0.97 |
N1—Ru1 | 2.139 (3) | C8—H8B | 0.97 |
Ru1—C18 | 1.872 (5) | C9—C10 | 1.540 (11) |
Ru1—C14 | 2.173 (5) | C9—H9A | 0.97 |
Ru1—C15 | 2.178 (5) | C9—H9B | 0.97 |
Ru1—C16 | 2.200 (5) | C10—C11 | 1.485 (12) |
Ru1—C17 | 2.242 (5) | C10—H10A | 0.97 |
Ru1—C13 | 2.245 (4) | C10—H10B | 0.97 |
Ru1—I1 | 2.7016 (8) | C11—C12 | 1.546 (9) |
C1—C2 | 1.384 (7) | C11—H11A | 0.97 |
C1—H1 | 0.93 | C11—H11B | 0.97 |
C2—C3 | 1.380 (8) | C12—H12A | 0.97 |
C2—H2 | 0.93 | C12—H12B | 0.97 |
C3—C4 | 1.353 (8) | C13—C17 | 1.390 (6) |
C3—H3 | 0.93 | C13—C14 | 1.447 (7) |
C4—C5 | 1.408 (6) | C14—C15 | 1.413 (8) |
C4—H4 | 0.93 | C14—H14 | 0.98 |
C5—C6 | 1.493 (6) | C15—C16 | 1.424 (10) |
C6—C7 | 1.550 (6) | C15—H15 | 0.98 |
C6—H6A | 0.97 | C16—C17 | 1.413 (8) |
C6—H6B | 0.97 | C16—H16 | 0.98 |
C7—C8 | 1.522 (7) | C17—H17 | 0.98 |
C7—C13 | 1.527 (5) | | |
| | | |
C1—N1—C5 | 118.1 (4) | C9—C8—H8A | 108.9 |
C1—N1—Ru1 | 121.9 (3) | C7—C8—H8B | 108.9 |
C5—N1—Ru1 | 120.0 (3) | C9—C8—H8B | 108.9 |
C18—Ru1—N1 | 95.00 (18) | H8A—C8—H8B | 107.7 |
C18—Ru1—C14 | 115.5 (2) | C8—C9—C10 | 110.7 (6) |
N1—Ru1—C14 | 99.14 (19) | C8—C9—H9A | 109.5 |
C18—Ru1—C15 | 94.8 (2) | C10—C9—H9A | 109.5 |
N1—Ru1—C15 | 134.8 (2) | C8—C9—H9B | 109.5 |
C14—Ru1—C15 | 37.9 (2) | C10—C9—H9B | 109.5 |
C18—Ru1—C16 | 109.6 (2) | H9A—C9—H9B | 108.1 |
N1—Ru1—C16 | 154.07 (16) | C11—C10—C9 | 110.1 (5) |
C14—Ru1—C16 | 63.4 (2) | C11—C10—H10A | 109.7 |
C15—Ru1—C16 | 38.0 (3) | C9—C10—H10A | 109.7 |
C18—Ru1—C17 | 146.21 (19) | C11—C10—H10B | 109.7 |
N1—Ru1—C17 | 118.79 (15) | C9—C10—H10B | 109.7 |
C14—Ru1—C17 | 61.9 (2) | H10A—C10—H10B | 108.2 |
C15—Ru1—C17 | 62.0 (2) | C10—C11—C12 | 112.1 (5) |
C16—Ru1—C17 | 37.1 (2) | C10—C11—H11A | 109.2 |
C18—Ru1—C13 | 153.6 (2) | C12—C11—H11A | 109.2 |
N1—Ru1—C13 | 91.85 (14) | C10—C11—H11B | 109.2 |
C14—Ru1—C13 | 38.18 (17) | C12—C11—H11B | 109.2 |
C15—Ru1—C13 | 63.07 (17) | H11A—C11—H11B | 107.9 |
C16—Ru1—C13 | 62.45 (17) | C11—C12—C7 | 111.5 (5) |
C17—Ru1—C13 | 36.08 (17) | C11—C12—H12A | 109.3 |
C18—Ru1—I1 | 88.43 (19) | C7—C12—H12A | 109.3 |
N1—Ru1—I1 | 87.17 (9) | C11—C12—H12B | 109.3 |
C14—Ru1—I1 | 154.35 (16) | C7—C12—H12B | 109.3 |
C15—Ru1—I1 | 137.1 (2) | H12A—C12—H12B | 108.0 |
C16—Ru1—I1 | 101.2 (2) | C17—C13—C14 | 106.4 (4) |
C17—Ru1—I1 | 93.21 (13) | C17—C13—C7 | 125.7 (4) |
C13—Ru1—I1 | 117.35 (12) | C14—C13—C7 | 127.5 (4) |
N1—C1—C2 | 123.3 (5) | C17—C13—Ru1 | 71.8 (2) |
N1—C1—H1 | 118.4 | C14—C13—Ru1 | 68.2 (3) |
C2—C1—H1 | 118.4 | C7—C13—Ru1 | 119.6 (3) |
C3—C2—C1 | 118.9 (5) | C15—C14—C13 | 108.0 (6) |
C3—C2—H2 | 120.5 | C15—C14—Ru1 | 71.2 (3) |
C1—C2—H2 | 120.5 | C13—C14—Ru1 | 73.6 (3) |
C4—C3—C2 | 118.5 (4) | C15—C14—H14 | 125.8 |
C4—C3—H3 | 120.8 | C13—C14—H14 | 125.8 |
C2—C3—H3 | 120.8 | Ru1—C14—H14 | 125.8 |
C3—C4—C5 | 121.6 (5) | C14—C15—C16 | 108.2 (5) |
C3—C4—H4 | 119.2 | C14—C15—Ru1 | 70.9 (3) |
C5—C4—H4 | 119.2 | C16—C15—Ru1 | 71.9 (3) |
N1—C5—C4 | 119.5 (4) | C14—C15—H15 | 125.9 |
N1—C5—C6 | 120.2 (3) | C16—C15—H15 | 125.9 |
C4—C5—C6 | 120.3 (4) | Ru1—C15—H15 | 125.9 |
C5—C6—C7 | 117.6 (3) | C17—C16—C15 | 106.7 (5) |
C5—C6—H6A | 107.9 | C17—C16—Ru1 | 73.1 (3) |
C7—C6—H6A | 107.9 | C15—C16—Ru1 | 70.2 (3) |
C5—C6—H6B | 107.9 | C17—C16—H16 | 126.5 |
C7—C6—H6B | 107.9 | C15—C16—H16 | 126.5 |
H6A—C6—H6B | 107.2 | Ru1—C16—H16 | 126.5 |
C8—C7—C13 | 112.3 (4) | C13—C17—C16 | 110.7 (5) |
C8—C7—C6 | 110.7 (4) | C13—C17—Ru1 | 72.1 (3) |
C13—C7—C6 | 109.2 (3) | C16—C17—Ru1 | 69.9 (3) |
C8—C7—C12 | 108.7 (4) | C13—C17—H17 | 124.7 |
C13—C7—C12 | 109.0 (4) | C16—C17—H17 | 124.7 |
C6—C7—C12 | 106.7 (4) | Ru1—C17—H17 | 124.7 |
C7—C8—C9 | 113.4 (4) | O1—C18—Ru1 | 174.8 (5) |
C7—C8—H8A | 108.9 | | |
| | | |
C1—N1—Ru1—C18 | −4.0 (4) | C17—C13—C14—C15 | −1.2 (5) |
C5—N1—Ru1—C18 | 177.1 (3) | C7—C13—C14—C15 | −174.6 (4) |
C1—N1—Ru1—C14 | 112.8 (3) | Ru1—C13—C14—C15 | −63.4 (3) |
C5—N1—Ru1—C14 | −66.1 (3) | C17—C13—C14—Ru1 | 62.1 (3) |
C1—N1—Ru1—C15 | 97.8 (4) | C7—C13—C14—Ru1 | −111.3 (4) |
C5—N1—Ru1—C15 | −81.0 (4) | C18—Ru1—C14—C15 | −62.6 (5) |
C1—N1—Ru1—C16 | 157.8 (6) | N1—Ru1—C14—C15 | −162.6 (4) |
C5—N1—Ru1—C16 | −21.0 (6) | C16—Ru1—C14—C15 | 37.6 (4) |
C1—N1—Ru1—C17 | 175.7 (3) | C17—Ru1—C14—C15 | 79.6 (5) |
C5—N1—Ru1—C17 | −3.2 (4) | C13—Ru1—C14—C15 | 116.1 (6) |
C1—N1—Ru1—C13 | 150.5 (3) | I1—Ru1—C14—C15 | 94.7 (5) |
C5—N1—Ru1—C13 | −28.4 (3) | C18—Ru1—C14—C13 | −178.7 (3) |
C1—N1—Ru1—I1 | −92.2 (3) | N1—Ru1—C14—C13 | 81.3 (3) |
C5—N1—Ru1—I1 | 88.9 (3) | C15—Ru1—C14—C13 | −116.1 (6) |
C5—N1—C1—C2 | 0.9 (6) | C16—Ru1—C14—C13 | −78.5 (3) |
Ru1—N1—C1—C2 | −178.0 (3) | C17—Ru1—C14—C13 | −36.6 (3) |
N1—C1—C2—C3 | 0.4 (7) | I1—Ru1—C14—C13 | −21.4 (6) |
C1—C2—C3—C4 | −0.3 (7) | C13—C14—C15—C16 | 2.3 (6) |
C2—C3—C4—C5 | −1.3 (7) | Ru1—C14—C15—C16 | −62.6 (4) |
C1—N1—C5—C4 | −2.4 (6) | C13—C14—C15—Ru1 | 64.9 (3) |
Ru1—N1—C5—C4 | 176.5 (3) | C18—Ru1—C15—C14 | 126.5 (4) |
C1—N1—C5—C6 | 175.9 (4) | N1—Ru1—C15—C14 | 24.6 (5) |
Ru1—N1—C5—C6 | −5.2 (5) | C16—Ru1—C15—C14 | −117.4 (5) |
C3—C4—C5—N1 | 2.6 (7) | C17—Ru1—C15—C14 | −79.3 (4) |
C3—C4—C5—C6 | −175.6 (4) | C13—Ru1—C15—C14 | −38.5 (3) |
N1—C5—C6—C7 | 66.6 (5) | I1—Ru1—C15—C14 | −140.6 (3) |
C4—C5—C6—C7 | −115.1 (4) | C18—Ru1—C15—C16 | −116.1 (3) |
C5—C6—C7—C8 | 52.9 (5) | N1—Ru1—C15—C16 | 142.0 (3) |
C5—C6—C7—C13 | −71.2 (5) | C14—Ru1—C15—C16 | 117.4 (5) |
C5—C6—C7—C12 | 171.1 (4) | C17—Ru1—C15—C16 | 38.1 (3) |
C13—C7—C8—C9 | −66.6 (6) | C13—Ru1—C15—C16 | 78.9 (3) |
C6—C7—C8—C9 | 171.0 (4) | I1—Ru1—C15—C16 | −23.2 (4) |
C12—C7—C8—C9 | 54.1 (6) | C14—C15—C16—C17 | −2.5 (6) |
C7—C8—C9—C10 | −56.4 (6) | Ru1—C15—C16—C17 | −64.4 (3) |
C8—C9—C10—C11 | 56.5 (7) | C14—C15—C16—Ru1 | 62.0 (4) |
C9—C10—C11—C12 | −57.6 (7) | C18—Ru1—C16—C17 | −172.8 (4) |
C10—C11—C12—C7 | 57.1 (7) | N1—Ru1—C16—C17 | 26.5 (7) |
C8—C7—C12—C11 | −53.3 (6) | C14—Ru1—C16—C17 | 77.8 (3) |
C13—C7—C12—C11 | 69.4 (6) | C15—Ru1—C16—C17 | 115.4 (5) |
C6—C7—C12—C11 | −172.8 (4) | C13—Ru1—C16—C17 | 34.7 (3) |
C8—C7—C13—C17 | 168.5 (4) | I1—Ru1—C16—C17 | −80.4 (3) |
C6—C7—C13—C17 | −68.3 (5) | C18—Ru1—C16—C15 | 71.8 (4) |
C12—C7—C13—C17 | 47.9 (6) | N1—Ru1—C16—C15 | −88.9 (6) |
C8—C7—C13—C14 | −19.3 (6) | C14—Ru1—C16—C15 | −37.6 (3) |
C6—C7—C13—C14 | 103.9 (5) | C17—Ru1—C16—C15 | −115.4 (5) |
C12—C7—C13—C14 | −139.9 (5) | C13—Ru1—C16—C15 | −80.7 (3) |
C8—C7—C13—Ru1 | −103.5 (4) | I1—Ru1—C16—C15 | 164.1 (3) |
C6—C7—C13—Ru1 | 19.8 (5) | C14—C13—C17—C16 | −0.3 (5) |
C12—C7—C13—Ru1 | 136.0 (4) | C7—C13—C17—C16 | 173.2 (4) |
C18—Ru1—C13—C17 | −114.1 (5) | Ru1—C13—C17—C16 | 59.4 (3) |
N1—Ru1—C13—C17 | 140.7 (3) | C14—C13—C17—Ru1 | −59.8 (3) |
C14—Ru1—C13—C17 | −116.8 (4) | C7—C13—C17—Ru1 | 113.8 (4) |
C15—Ru1—C13—C17 | −78.6 (4) | C15—C16—C17—C13 | 1.7 (5) |
C16—Ru1—C13—C17 | −35.7 (3) | Ru1—C16—C17—C13 | −60.8 (3) |
I1—Ru1—C13—C17 | 52.9 (3) | C15—C16—C17—Ru1 | 62.5 (3) |
C18—Ru1—C13—C14 | 2.7 (6) | C18—Ru1—C17—C13 | 133.2 (4) |
N1—Ru1—C13—C14 | −102.5 (3) | N1—Ru1—C17—C13 | −46.2 (3) |
C15—Ru1—C13—C14 | 38.2 (4) | C14—Ru1—C17—C13 | 38.7 (3) |
C16—Ru1—C13—C14 | 81.1 (4) | C15—Ru1—C17—C13 | 81.9 (3) |
C17—Ru1—C13—C14 | 116.8 (4) | C16—Ru1—C17—C13 | 120.9 (5) |
I1—Ru1—C13—C14 | 169.7 (3) | I1—Ru1—C17—C13 | −134.8 (2) |
C18—Ru1—C13—C7 | 124.5 (5) | C18—Ru1—C17—C16 | 12.3 (6) |
N1—Ru1—C13—C7 | 19.3 (3) | N1—Ru1—C17—C16 | −167.1 (3) |
C14—Ru1—C13—C7 | 121.8 (5) | C14—Ru1—C17—C16 | −82.2 (4) |
C15—Ru1—C13—C7 | 160.0 (5) | C15—Ru1—C17—C16 | −39.0 (4) |
C16—Ru1—C13—C7 | −157.1 (5) | C13—Ru1—C17—C16 | −120.9 (5) |
C17—Ru1—C13—C7 | −121.4 (5) | I1—Ru1—C17—C16 | 104.3 (4) |
I1—Ru1—C13—C7 | −68.4 (4) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C15—H15···O1i | 0.98 | 2.53 | 3.405 (9) | 148 |
Symmetry code: (i) −x, −y+1, −z+1. |