Information card for entry 4337259

Structure parameters

• Formula: C56 H69 Cl3 N16 Ni2 O13
• Calculated formula: C56 H69 Cl3 N16 Ni2 O13
• Title of publication: Dinuclear Metallacycles with Single M-O(H)-M Bridges [M = Fe(II), Co(II), Ni(II), Cu(II)]: Effects of Large Bridging Angles on Structure and Antiferromagnetic Superexchange Interactions.
• Authors of publication: Reger, Daniel L.; Pascui, Andrea E.; Foley, Elizabeth A.; Smith, Mark D.; Jezierska, Julia; Ozarowski, Andrew
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1975 - 1988
• a: 11.395 ± 0.006 Å
• b: 12.762 ± 0.006 Å
• c: 13.222 ± 0.006 Å
• α: 116.338 ± 0.008°
• β: 99.724 ± 0.009°
• γ: 105.896 ± 0.009°
• Cell volume: 1560.4 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No