Information card for entry 4345945

Structure parameters

• Formula: C56 H68 Cl4 N16 Ni2 O12
• Calculated formula: C56 H68 Cl4 N16 Ni2 O12
• Title of publication: Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M = Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic Superexchange Interactions.
• Authors of publication: Reger, Daniel L.; Pascui, Andrea E.; Foley, Elizabeth A.; Smith, Mark D.; Jezierska, Julia; Wojciechowska, Agnieszka; Stoian, Sebastian A.; Ozarowski, Andrew
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• a: 12.5479 ± 0.0012 Å
• b: 13.6618 ± 0.0013 Å
• c: 18.976 ± 0.0017 Å
• α: 92.415 ± 0.002°
• β: 98.573 ± 0.002°
• γ: 105.896 ± 0.002°
• Cell volume: 3081.9 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No