Information card for entry 7214600

Structure parameters

• Formula: C62 H112 Cl2 N4 Ni O4 S6
• Calculated formula: C62 H112 Cl2 N4 Ni O4 S6
• Title of publication: Self assembly of homoleptic Ni(ii) dithiocarbamates and dithiocarbimates via Ni⋯H‒C anagostic and C‒H⋯π (chelate) interactions
• Authors of publication: Singh, Santosh K.; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 10255
• a: 15.7634 ± 0.0014 Å
• b: 9.4746 ± 0.0009 Å
• c: 24.016 ± 0.004 Å
• α: 90°
• β: 97.142 ± 0.009°
• γ: 90°
• Cell volume: 3559 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1854
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No