Information card for entry 4310017

Structure parameters

• Formula: C50 H88 Cl4 Cr0.67 N10 Ni2 O12
• Calculated formula: C75 H132 Cl6 Cr N15 Ni3 O18
• SMILES: Cl[Ni]12([N]3(C(C)C)CC[N]2(CC[N]1(CC3)C(C)C)C(C)C)[N]#C[Cr]12(C#[N][Ni]34(Cl)[N]5(C(C)C)CC[N]3(C(C)C)CC[N]4(C(C)C)CC5)([N]3(CC[N]2(Cc2ccccc2)CC[N]1(Cc1ccccc1)CC3)Cc1ccccc1)C#[N][Ni]12(Cl)[N]3(C(C)C)CC[N]2(CC[N]1(CC3)C(C)C)C(C)C.[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A Tetranuclear CrIIINiII3 Cyano-Bridged Complex Based on M(tacn) Derivative Building Blocks
• Authors of publication: Jean-Noël Rebilly; Laure Catala; Eric Rivière; Régis Guillot; Wolfgang Wernsdorfer; Talal Mallah
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8194 - 8196
• a: 17.2543 ± 0.0003 Å
• b: 17.8334 ± 0.0004 Å
• c: 19.3734 ± 0.0004 Å
• α: 68.436 ± 0.001°
• β: 66.744 ± 0.001°
• γ: 82.978 ± 0.001°
• Cell volume: 5091.73 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No