Information card for entry 2238108

Structure parameters

• Chemical name: Di-μ-cyanido-tetracyanido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)[<i>N</i>-(quinolin-8-yl)quinoline-2-carboxamidato]diiron(III)nickel(II) dihydrate
• Formula: C60 H64.14 Fe2 N16 Ni O4.07
• Calculated formula: C60 H64.136 Fe2 N16 Ni O4.068
• Title of publication: Di-μ-cyanido-tetracyanido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)[<i>N</i>-(quinolin-8-yl)quinoline-2-carboxamidato]diiron(III)nickel(II) 2.07-hydrate
• Authors of publication: Yang, Yuqi; Zhou, Hongbo; Shen, Xiaoping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m271 - m272
• a: 9.4145 ± 0.0013 Å
• b: 15.7309 ± 0.0017 Å
• c: 20.59 ± 0.002 Å
• α: 90°
• β: 101.781 ± 0.003°
• γ: 90°
• Cell volume: 2985.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes