Information card for entry 4339699

Structure parameters

• Formula: C180 H142 Mn6 N24 O44 P6 S6
• Calculated formula: C180 H126 Mn6 N24 O44 P6 S6
• SMILES: c1(cc(ccc1)S(=O)(=O)[O-])P(O)(=[O][Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3c1c1[n]2cccc1cc3)[OH2])O[Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OP(=O)(O)c1cc(S(=O)(=O)[O-])ccc1.[n]12cccc3ccc4c(c13)[n]([Mn]132([n]2cccc5ccc6ccc[n]1c6c25)[O]=P(c1cc(ccc1)S(=O)(=O)[O-])(O[Mn]12([n]5cccc6ccc7ccc[n]1c7c56)([n]1cccc5ccc6ccc[n]2c6c15)[O]=P(c1cc(ccc1)S(=O)(=O)[O])(O3)O)O)ccc4.O.O.O.c1(cc(S(=O)(=O)[O-])ccc1)P(O)(=[O][Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)[OH2])O[Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OP(=O)(c1cc(S(=O)(=O)[O])ccc1)O.O.O.O
• Title of publication: Novel manganese(II) sulfonate-phosphonates with dinuclear, tetranuclear, and hexanuclear clusters.
• Authors of publication: Du, Zi-Yi; Prosvirin, Andrey V.; Mao, Jiang-Gao
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9884 - 9894
• a: 14.5331 ± 0.0017 Å
• b: 15.438 ± 0.002 Å
• c: 22.174 ± 0.003 Å
• α: 83.964 ± 0.005°
• β: 79.984 ± 0.005°
• γ: 64.913 ± 0.004°
• Cell volume: 4434.3 ± 1 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: 0.0707
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No