Information card for entry 7224180

Structure parameters

• Formula: C12 H8 I4 N2 O2 Ru
• Calculated formula: C12 H8 I4 N2 O2 Ru
• 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: 9.0961 ± 0.0016 Å
• b: 10.371 ± 0.003 Å
• c: 10.572 ± 0.003 Å
• α: 112.39 ± 0.03°
• β: 93.49 ± 0.03°
• γ: 90.7 ± 0.02°
• Cell volume: 919.7 ± 0.5 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: 0.0478
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No