Information card for entry 7228118

Structure parameters

• Formula: C72 H76 Er3 N13 O37 Zn2
• Calculated formula: C72 H76 Er3 N13 O37 Zn2
• SMILES: [Er]123456(Oc7c(C(=[O]3)NCCN=Cc3c8[OH][Zn]9%10%11([N]%12=Cc%13c%14[O]%10[Er]%10%15%16%17([O]%18[Er]%19%20%21([O]%22[Zn]%23%24([N](=Cc%25c([O]1%23)c([O]2C)ccc%25)CCNC=%22c1c%18cc(OC)cc1)([OH]c1c(C=NCCNC(=[O]%10)c2c(O%15)cc(OC)cc2)cccc1[O]%24C)[OH]6%21)([O]9=C(NCC%12)c1c([O]4%19)cc(OC)cc1)([O]=N(O%20)=O)[OH]%11%17)([O](c%14ccc%13)C)[O]=N(=O)O%16)[O](c8ccc3)C)ccc(OC)c7)[O]=N(=O)O5.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Three sandwich-type zinc(ii)‒lanthanide(iii) clusters: structures, luminescence and magnetic properties
• Authors of publication: Song, Xue-Qin; Liu, Pan-Pan; Wang, Cai-yun; Liu, Yuan-An; Liu, Wei-Sheng; Zhang, Mo
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 37
• Pages of publication: 22692
• a: 15.6702 ± 0.0012 Å
• b: 17.519 ± 0.0013 Å
• c: 20.6367 ± 0.0018 Å
• α: 76.87 ± 0.001°
• β: 82.813 ± 0.002°
• γ: 65.943 ± 0.001°
• Cell volume: 5034.6 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No