Information card for entry 2230631

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua(di-2-pyridylamine- κ^2^<i>N</i>^2^,<i>N</i>^2'^)manganese(II)]-μ- 5-ferrocenylbenzene-1,3-dicarboxylato- κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] methanol monosolvate monohydrate]
• Formula: C29 H29 Fe Mn N3 O7
• Calculated formula: C29 H29 Fe Mn N3 O7
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]7[c]8([cH]61)c1cc(cc(c1)C(=O)O[Mn]12([n]3ccccc3Nc3[n]1cccc3)([OH2])OC(=[O]2)c1cc([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]([cH]8[cH]3%10)[cH]29)cc(c1)C(=O)O[Mn]1([n]2ccccc2Nc2[n]1cccc2)[OH2])C(=O)[O-].OC.O.OC.O
• Title of publication: <i>catena</i>-Poly[[[aqua(di-2-pyridylamine-κ^2^<i>N</i>^2^,<i>N</i>^2'^)manganese(II)]-μ-5-ferrocenylbenzene-1,3-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^] methanol monosolvate monohydrate]
• Authors of publication: Liu, Wei; Zhang, Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m989 - m990
• a: 9.455 ± 0.0019 Å
• b: 10.174 ± 0.002 Å
• c: 15.153 ± 0.003 Å
• α: 93.03 ± 0.03°
• β: 99.94 ± 0.03°
• γ: 94.72 ± 0.03°
• Cell volume: 1427.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes