Information card for entry 7227468

Structure parameters

• Formula: C68 H60 Fe2 N44 Na2 O12
• Calculated formula: C68 H36 Fe2 N44 Na2 O12
• SMILES: c12[n]3c(c4n(nc(c5cnccn5)n4)[Fe]453(n3nc(nc13)c1cnccn1)[n]1c(cccc1c1n4nc(c3cnccn3)n1)c1n5nc(c3cnccn3)n1)ccc2.O.[Na+].O.O.O.O.O
• Title of publication: Solvent-mediated preparation of a heterometallic [2 ×2] grid via a 1D metal‒organic template with extraordinary acid/base-resistance
• Authors of publication: Han, Yi; Zheng, Hao; Li, Huijun; Wang, Hongli; Wang, Shi-Min; Geng, Yanling; Wang, Lei
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 5578
• a: 12.0542 ± 0.0004 Å
• b: 12.5534 ± 0.0004 Å
• c: 15.406 ± 0.0004 Å
• α: 112.178 ± 0.003°
• β: 102.023 ± 0.003°
• γ: 99.933 ± 0.003°
• Cell volume: 2028.64 ± 0.13 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: 0.1064
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2661
• Weighted residual factors for all reflections included in the refinement: 0.2748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No