Information card for entry 4307964

Structure parameters

• Formula: C216 H359.2 Mn40 N8 Na4 O169.6
• Calculated formula: C216 H340 Mn40 N8 Na4 O169.6
• SMILES: [Na]12345[O]6[Mn]789([O]=C(C)O1)[O]2C(C)=[O][Mn]12%10%11[O]%12[Mn]%13%14([O]=C6C)([O]6[Mn]%15%16%17([O]%18[Mn]%19%20%21%22[O]=C(C)O[Mn]%23%24([n]%25ccccc%25)([O]=C(C)O[Mn]%25%26%27([O]=C(C)O[Mn]%28%29%30([O]=C(C)O[Mn]([n]%31ccccc%31)([O]%28=C%12C)([O]=C(C)O1)([O]%29CCC[O]%25%30)[O]%10CCC[O]82)[O]%26CCC[O]%24%27)[O]%23=C%18C)[O]%20CCC[O]%21[Mn]12([O](C(C)=[O]%19)[Na]8%10(OC(C)=[O]1)([O]2C(C)=[O]%15)[O]1[Mn]2%12%15([O]=C(C)O8)[O]%10C(C)=[O][Mn]8%10%18%19[O]%20[Mn]%21%23([O]=C1C)([O]1[Mn]%24%25%26([O]%27[Mn]%28%29%30%31[O]=C(C)O[Mn]%32%33([n]%34ccccc%34)([O]=C(C)O[Mn]%34%35%36([O]=C(C)O[Mn]%37%38%39([O]=C(C)O[Mn]([n]%40ccccc%40)([O]%37=C%20C)(OC(C)=[O]8)([O]%38CCC[O]%34%39)[O]%18CCC[O]%12%10)[O]%35CCC[O]%33%36)[O]%32=C%27C)[O]%29CCC[O]%30[Mn]8%10([O](C(C)=[O]%28)[Na]%12%18(OC(C)=[O]8)([O]%10C(C)=[O]%24)[O]8[Mn]%10%20%24([O]=C(C)O%12)[O]%18C(C)=[O][Mn]%12%18%27%28[O]%29[Mn]%30%32([O]=C8C)([O]8[Mn]%33%34%35([O]%36[Mn]%37%38%39%40[O]=C(C)O[Mn]%41%42([n]%43ccccc%43)([O]=C(C)O[Mn]%43%44%45([O]=C(C)O[Mn]%46%47%48([O]=C(C)O[Mn]([n]%49ccccc%49)([O]%46=C%29C)([O]=C(C)O%12)([O]%47CCC[O]%43%48)[O]%27CCC[O]%20%18)[O]%44CCC[O]%42%45)[O]%41=C%36C)[O]%38CCC[O]%39[Mn]%12%18([O]([Na]%20%27([O]%29[Mn]%36%38%39([O]=C(C)O%20)[O]%27C(C)=[O][Mn]%20%27%41%42[O]%43[Mn]%44%45([O]=C%29C)([O]%29[Mn]%46%47%48([O]%49[Mn]%50%51%52%53[O]=C(C)O[Mn]%54%55([n]%56ccccc%56)([O]=C(C)O[Mn]%56%57%58([O]=C(C)O[Mn]%59%60%61([O]=C(C)O[Mn]([n]%62ccccc%62)([O]%59=C%43C)(OC(C)=[O]%20)([O]%60CCC[O]%56%61)[O]%41CCC[O]%38%27)[O]%57CCC[O]%55%58)[O]%54=C%49C)[O]%51CCC[O]%52[Mn]([O]3C(C)=[O]%50)([O]=C(C)O4)([O]5C(C)=[O]%46)([O]%47CCC%29)[O]%48%53)[O]%44CCC[O]%36%45)[O]%39%42)(OC(C)=[O]%12)[O]%18C(C)=[O]%33)C(C)=[O]%37)([O]%34CCC8)[O]%35%40)[O]%30CCC[O]%10%32)[O]%24%28)([O]%25CCC1)[O]%26%31)[O]%21CCC[O]2%23)[O]%15%19)([O]%16CCC6)[O]%17%22)[O]%13CCC[O]7%14)[O]9%11.O.O.O.O.O.O.O.O.O.O
• Title of publication: A Large [Mn10Na]4 Loop of Four Linked Mn10 Loops
• Authors of publication: Eleni E. Moushi; Christos Lampropoulos; Wolfgang Wernsdorfer; Vassilios Nastopoulos; George Christou; Anastasios J. Tasiopoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3795 - 3797
• a: 25.0996 ± 0.0005 Å
• b: 25.0996 ± 0.0005 Å
• c: 70.9292 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 44684.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No