Information card for entry 7223521

Structure parameters

• Formula: C112 H114 Br6 Dy2 N4 Ni2 O26
• Calculated formula: C108 H102 Br6 Dy2 N4 Ni2 O24
• SMILES: c1(cc(cc2c1O[Dy]13456([O](C)c7cc(Br)cc8c7[O]1[Ni]179([N](=C8)c8cc(ccc8[O]9[Dy]89%10%11%12([N](=Cc%13cc(cc(c%13O8)OC)Br)c8cc(ccc8[O]79[Ni]78([N](=Cc9cc(Br)cc([O]%10C)c9[O]%117)c7cc(ccc7[O]58)c5ccccc5)([O]41c1c([N]3=C2)cc(cc1)c1ccccc1)[OH]CC)c1ccccc1)Oc1c(OC)cc(Br)cc1C=[O]%12)c1ccccc1)[OH]CC)[O]=Cc1cc(Br)cc(OC)c1O6)Br)OC.C(C)O.C(C)O.C(C)O.C(C)O
• Title of publication: Isoskeletal Schiff base polynuclear coordination clusters: synthetic and theoretical aspects
• Authors of publication: Griffiths, Kieran; Dokorou, Vassiliki N.; Spencer, John; Abdul-Sada, Alaa; Vargas, Alfredo; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 704
• a: 20.462 ± 0.0007 Å
• b: 20.8069 ± 0.0007 Å
• c: 27.3553 ± 0.0007 Å
• α: 90°
• β: 98.444 ± 0.003°
• γ: 90°
• Cell volume: 11520.3 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No