Information card for entry 1517060

Structure parameters

• Formula: C36 H38 Mn N4 O12 P4
• Calculated formula: C36 H38 Mn N4 O12 P4
• SMILES: [Mn]12([O]=P(O)(O)Cc3ccc(CP(=O)(O)O)cc3)([n]3ccccc3c3[n]1cccc3)([n]1ccccc1c1[n]2cccc1)[O]=P(O)(O)Cc1ccc(CP(=[O][Mn]23([n]4ccccc4c4[n]2cccc4)[n]2ccccc2c2[n]3cccc2)(O)O)cc1.P(=O)([O-])(O)Cc1ccc(cc1)CP(=O)(O)[O-].P(=O)([O-])(O)Cc1ccc(cc1)CP(=O)([O-])O
• Title of publication: Hydrothermal syntheses and structural chemistry of Mn(II), Co(II) and Ni(II) coordination polymers with xylyl-diphosphonate ligands
• Authors of publication: Tiffany M. Smith; Diona Symester; Kathryn Perrin; Jose Vargas; Michael Tichenor; Charles J. O-Connor; Jon Zubieta
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 46 - 59
• a: 18.035 ± 0.003 Å
• b: 24.643 ± 0.004 Å
• c: 8.766 ± 0.0013 Å
• α: 90°
• β: 102.609 ± 0.002°
• γ: 90°
• Cell volume: 3802 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No