Information card for entry 7031788

Structure parameters

• Formula: C18 H59 Cl Co F6 N6 O3.5 P0 Si0 Zr
• Calculated formula: C18 H42 Cl Co F6 N6 O3.5 Zr
• SMILES: [Co]123([NH2][C@H]4[C@H]([NH2]1)CCCC4)([NH2][C@H]1[C@H]([NH2]2)CCCC1)[NH2][C@H]1[C@H]([NH2]3)CCCC1.[Zr](F)(F)(F)(F)([F-])[F-].[Cl-].O.O.O.O.[Co]123([NH2][C@@H]4[C@@H]([NH2]1)CCCC4)([NH2][C@@H]1[C@@H]([NH2]2)CCCC1)[NH2][C@@H]1[C@@H]([NH2]3)CCCC1.[Zr](F)(F)(F)(F)([F-])[F-].[Cl-].O.O.O.O
• Title of publication: Charge transfer from cobaltammine complex cations to metal fluoride anions in molecular solids with novel photoelectronic effects (metal: zirconium, titanium).
• Authors of publication: Du, Yu; Yu, Jihong; Hong, Xueming; Li, Xuejin; Tian, Xiaoqing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 37
• Pages of publication: 14039 - 14044
• a: 21.592 ± 0.004 Å
• b: 13.944 ± 0.003 Å
• c: 18.92 ± 0.004 Å
• α: 90°
• β: 99.21 ± 0.03°
• γ: 90°
• Cell volume: 5623 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.1406
• Weighted residual factors for significantly intense reflections: 0.4438
• Weighted residual factors for all reflections included in the refinement: 0.4743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No