Information card for entry 7020624

Structure parameters

• Formula: C56 H124 Gd N19 Ni2 O41
• Calculated formula: C56 H84 Gd N19 Ni2 O21
• SMILES: C1(=O)c2c3c(ccc2)C=NCCN2CCN=Cc4c5c(ccc4)C4=[O][Gd]678(O1)([OH]3)([OH]5)[O]=C(c1c(c(ccc1)C=NCCN(CCN=Cc1c(c(ccc1)C(=O)O8)[OH]7)CC[NH2][Ni]135([N](CC[NH2]1)(CC[NH2]3)CC[NH2]5)O4)[OH]6)O[Ni]134([NH2]CC2)[N](CC[NH2]1)(CC[NH2]3)CC[NH2]4.N(=O)(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Trinuclear nickel-lanthanide compounds.
• Authors of publication: Bhunia, Asamanjoy; Yadav, Munendra; Lan, Yanhua; Powell, Annie K.; Menges, Fabian; Riehn, Christoph; Niedner-Schatteburg, Gereon; Jana, Partha P.; Riedel, Radostan; Harms, Klaus; Dehnen, Stefanie; Roesky, Peter W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 2445 - 2450
• a: 15.9709 ± 0.0009 Å
• b: 16.0363 ± 0.0007 Å
• c: 20.1336 ± 0.0011 Å
• α: 109.136 ± 0.004°
• β: 112.815 ± 0.004°
• γ: 88.4 ± 0.004°
• Cell volume: 4461.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1178
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No