Information card for entry 7224182

Structure parameters

• Formula: C13 H10 Cl4 N2 O2 Ru
• Calculated formula: C13 H10 Cl4 N2 O2 Ru
• SMILES: [Ru]1(Cl)(Cl)([n]2ccccc2c2[n]1cccc2)(C#[O])C#[O].ClCCl
• Title of publication: Fine-tuning halogen bonding properties of diiodine through halogen‒halogen charge transfer ‒ extended [Ru(2,2′-bipyridine)(CO)2X2]·I2systems (X = Cl, Br, I)
• Authors of publication: Ding, Xin; Tuikka, Matti J.; Hirva, Pipsa; Kukushkin, Vadim Yu.; Novikov, Alexander S.; Haukka, Matti
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 1987
• a: 6.4683 ± 0.0003 Å
• b: 12.3842 ± 0.0005 Å
• c: 21.1414 ± 0.0009 Å
• α: 89.106 ± 0.002°
• β: 83.451 ± 0.002°
• γ: 87.535 ± 0.002°
• Cell volume: 1680.82 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No