Information card for entry 7024345

Structure parameters

• Formula: C62 H84 Co4 F6 N24 O19 S6
• Calculated formula: C61 H56 Co4 F3 N24 O3 S5
• SMILES: c1cccc2C(C)=[N]3N=C4N=N5=C(C)c6[n](cccc6)[Co]675[S]4[Co]453([n]12)[n]1ccccc1C(=[N]4N=C(S5)N1[Co]23([N](=C(C)c4[n]2cccc4)N=C2N=N4=C(c5cccc[n]5[Co]584([n]4ccccc4C(=[N]5N=C(S8)N6N=C(C)c4cccc[n]74)C)[S]32)C)[n]2c(C(=N1)C)cccc2)C.FC(F)(S(=O)(=O)[O-])F
• Title of publication: Formation of unusual molecular rectangles and squares containing low spin and high spin Co(ii) and Fe(ii) centers
• Authors of publication: Shuvaev, Konstantin V.; Dawe, Louise N.; Thompson, Laurence K.
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4768
• a: 11.95 ± 0.003 Å
• b: 27.769 ± 0.006 Å
• c: 13.903 ± 0.003 Å
• α: 90°
• β: 103.404 ± 0.005°
• γ: 90°
• Cell volume: 4487.9 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No