Information card for entry 4509028

Structure parameters

• Formula: C88 H86 Ca Fe6 N2 O12 Zn2
• Calculated formula: C88 H86 Ca Fe6 N2 O12 Zn2
• SMILES: [cH]12[cH]3[Fe]4567891([cH]1[cH]8[cH]7[cH]9[cH]41)[c]([cH]36)([cH]25)CCC(=[O]1)O[Zn]([n]2ccc(c3cc[n](cc3)[Zn](OC(=[O]3)CC[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]9[cH]%10[cH]%11[cH]45)(OC(=[O]4)CC[c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]6%12)OC(=[O]5)CC[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[cH]7[cH]6[cH]%11[cH]%12[cH]7%13)cc2)(OC(=[O]2)CC[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[cH]7[cH]%11[cH]6[cH]%12[cH]7%13)OC(CC[c]67[cH]8[cH]9[cH]%10[cH]6[Fe]6%11%12%13789%10[cH]7[cH]%11[cH]6[cH]%12[cH]7%13)=[O][Ca]13452
• Title of publication: Ferrocenyl Functional Coordination Polymers Based on Mono-, Bi-, and Heterotrinuclear Organometallic Building Blocks: Syntheses, Structures, and Properties
• Authors of publication: Zhang, Erpeng; Hou, Hongwei; Meng, Xiangru; Liu, Yaru; Liu, Yun; Fan, Yaoting
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 903
• a: 12.664 ± 0.0012 Å
• b: 12.8431 ± 0.0013 Å
• c: 13.3132 ± 0.0013 Å
• α: 90.598 ± 0.015°
• β: 100.892 ± 0.015°
• γ: 105.459 ± 0.015°
• Cell volume: 2045.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No