Information card for entry 4306871

Structure parameters

• Formula: C34 H40 Mn2 N10 O10 P2
• Calculated formula: C34 H40 Mn2 N10 O10 P2
• SMILES: c1ccc2c(c1)[nH]c1CN3CP(=O)([O]4[Mn]([n]5c6c(cccc6)[nH]c5C3)([OH2])([n]21)[O]1P(=O)(CN2Cc3[n](c5c(cccc5)[nH]3)[Mn]41([n]1c(C2)[nH]c2ccccc12)[OH2])[O-])[O-].O.O
• Title of publication: Metal Phosphonates Based on Bis(benzimidazol-2-ylmethyl)imino Methylenephosphonate: From Discrete Dimer to Two-Dimensional Network Containing Metallomacrocycles
• Authors of publication: Deng-Ke Cao; Jing Xiao; Jian-Wei Tong; Yi-Zhi Li; Li-Min Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 428 - 436
• a: 12.962 ± 0.002 Å
• b: 10.0892 ± 0.0017 Å
• c: 16.049 ± 0.002 Å
• α: 90°
• β: 116.516 ± 0.011°
• γ: 90°
• Cell volume: 1878.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No