Information card for entry 1569164

Structure parameters

• Formula: C76 H40 F20 N4 O4 P2 Zn
• Calculated formula: C76 H40 F20 N4 O4 P2 Zn
• Title of publication: Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental and <i>ab initio</i> ligand field analyses of correlations between dihedral angles and magnetic anisotropy.
• Authors of publication: Gupta, Sandeep K.; Rao, Shashank V.; Demeshko, Serhiy; Dechert, Sebastian; Bill, Eckhard; Atanasov, Mihail; Neese, Frank; Meyer, Franc
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6355 - 6374
• a: 14.5633 ± 0.0007 Å
• b: 15.7822 ± 0.0008 Å
• c: 16.1274 ± 0.0008 Å
• α: 71.806 ± 0.004°
• β: 82.645 ± 0.004°
• γ: 68.825 ± 0.004°
• Cell volume: 3283.2 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1029
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No