Information card for entry 7105387

Structure parameters

• Formula: C176 H198 Co12 N64 O43 P4
• Calculated formula: C176 H198 Co12 N64 O43 P4
• SMILES: O=N[O-].[Co]12345[OH][Co]67([OH][Co]89([OH][Co]%10%11([OH][Co]%12%13([OH][Co]%14%15([OH][Co]%16%17([OH][Co]%18%19([OH][Co]%20%21([OH][Co]%22%23([OH][Co]%24%25([OH][Co]([OH]1)(n1[n]%24c(cc1C)C)(n1[n]%25cc(N(=O)=O)c1)([n]1n4c(cc1C)C)[n]1n5cc(N(=O)=O)c1)(n1[n]%22c(cc1C)C)n1[n]%23cc(N(=O)=O)c1)(n1[n]%20c(cc1C)C)n1[n]%21cc(N(=O)=O)c1)(n1[n]%18c(cc1C)C)n1[n]%19cc(N(=O)=O)c1)(n1[n]%16c(cc1C)C)n1[n]%17cc(N(=O)=O)c1)(n1[n]%14c(cc1C)C)n1[n]%15cc(N(=O)=O)c1)(n1[n]%12c(cc1C)C)n1[n]%13cc(N(=O)=O)c1)(n1[n]%10c(cc1C)C)n1[n]%11cc(N(=O)=O)c1)(n1[n]8c(cc1C)C)n1[n]9cc(N(=O)=O)c1)(n1[n]6c(cc1C)C)n1[n]7cc(c1)N(=O)=O)(n1[n]2c(cc1C)C)n1[n]3cc(N(=O)=O)c1.O1CCCC1.O1CCCC1.N(=O)[O-].N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Tri-, deca- and dodecanuclear Co(iii)‒pyrazolate metallacycles
• Authors of publication: Miras, Haralampos N.; Chakraborty, Indranil; Raptis, Raphael G.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 2569
• a: 18.694 ± 0.004 Å
• b: 19.172 ± 0.004 Å
• c: 35.964 ± 0.007 Å
• α: 83.77 ± 0.03°
• β: 86.82 ± 0.03°
• γ: 70.93 ± 0.03°
• Cell volume: 12107 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1668
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No