Information card for entry 2220259

Structure parameters

• Chemical name: Diaqua-2κ^2^<i>O</i>-bis(μ-1-oxido-2-naphthoato)-1:2κ^3^<i>O</i>^1^, <i>O</i>^2^:<i>O</i>^2'^;2:3κ^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^2'^-bis(1- oxido-2-naphthoato)-1κ^2^<i>O</i>^1^,<i>O</i>^2^;3κ^2^<i>O</i>^1^, <i>O</i>^2^-hexapyridine-1κ^2^<i>N</i>,2κ^2^<i>N</i>,3κ^2^<i>N</i>- trimanganese(II/III) pyridine disolvate dihydrate
• Formula: C84 H72 Mn3 N8 O16
• Calculated formula: C84 H72 Mn3 N8 O16
• SMILES: n1ccccc1.[OH2][Mn]([n]1ccccc1)([n]1ccccc1)([O]=C1c2c(c3c(cc2)cccc3)O[Mn]2([n]3ccccc3)([n]3ccccc3)(O1)OC(=O)c1c(O2)c2c(cc1)cccc2)([O]=C1c2c(c3c(cc2)cccc3)O[Mn]2([n]3ccccc3)([n]3ccccc3)(O1)OC(=O)c1c(O2)c2c(cc1)cccc2)[OH2].O.n1ccccc1.O
• Title of publication: Diaqua-2κ^2^<i>O</i>-bis(μ-1-oxido-2-naphthoato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2'^;2:3κ^3^<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^2'^-bis(1-oxido-2-naphthoato)-1κ^1^<i>O</i>^2^,<i>O</i>^2^;3κ^2^<i>O</i>^1^,<i>O</i>^2^-hexapyridine-1κ^2^<i>N</i>,2κ^2^<i>N</i>,3κ^2^<i>N</i>-trimanganese(II/III) pyridine disolvate dihydrate
• Authors of publication: Yang, Hua; Chen, Yuting; Li, Dacheng; Wang, Daqi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1622 - m1623
• a: 9.962 ± 0.003 Å
• b: 10.17 ± 0.003 Å
• c: 19.812 ± 0.005 Å
• α: 77.624 ± 0.003°
• β: 89.053 ± 0.004°
• γ: 85.37 ± 0.004°
• Cell volume: 1954.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes