Information card for entry 7113064

Structure parameters

• Formula: C39 H47 Mo N16 Ni2 S7
• Calculated formula: C39 H47 Mo N16 Ni2 S7
• Title of publication: Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)6}{NiL}2(NCS)]n.
• Authors of publication: Mousavi, Maliheh; Béreau, Virgine; Desplanches, Cédric; Duhayon, Carine; Sutter, Jean-Pascal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 7519 - 7521
• a: 10.3601 ± 0.0004 Å
• b: 23.0402 ± 0.0008 Å
• c: 10.9979 ± 0.0005 Å
• α: 90°
• β: 108.947 ± 0.004°
• γ: 90°
• Cell volume: 2482.95 ± 0.18 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No