Information card for entry 4512609

Structure parameters

• Formula: C82 H100 Cl2 Ho4 Mn2 N14 O22
• Calculated formula: C82 H100 Cl2 Ho4 Mn2 N14 O22
• SMILES: [N]12=Cc3cccc4[O]([Ho]56789%10[O](c34)[Mn]32([O]2C(=N[N]4=Cc%11cccc%12c%11[O]%11[Ho]%13%14%15%16%17([O]%12C)[O]%12c%18c(C=[N]%19c%20c(C%21=N[N]%22=Cc%23cccc(c%23[O]7[Ho]7%23%24%22([O]%21[Mn]%12%19([O]%157)Cl)([O]=C(O%14)C(C)(C)C)([OH]9[Ho]24%11%24([O]=C(O5)C(C)(C)C)([O]83)([OH]%16%23)OC(C(C)(C)C)=[O]%17)OC(C(C)(C)C)=[O]%10)[O]6C)cccc%20)cccc%18[O]%13C)c2ccccc12)Cl)C.N#CC.N#CC.N#CC.CC#N.N#CC.N#CC.N#CC.N#CC
• Title of publication: Chair-Shaped MnII2LnIII4(Ln = Gd, Tb, Dy, Ho) Heterometallic Complexes Assembled from a Tricompartmental Aminobenzohydrazide Ligand
• Authors of publication: Chakraborty, Amit; Bag, Prasenjit; Goura, Joydeb; Bar, Arun Kumar; Sutter, Jean-Pascal; Chandrasekhar, Vadapalli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 848
• a: 13.327 ± 0.005 Å
• b: 13.649 ± 0.005 Å
• c: 14.848 ± 0.005 Å
• α: 73.807 ± 0.005°
• β: 69.316 ± 0.005°
• γ: 69.002 ± 0.005°
• Cell volume: 2322.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No