Information card for entry 8102563

Structure parameters

• Common name: [3,6,9,12,20,23,26,29-octaaza- 35,36-dihydroxy-16,33-dimethyl-tricy-clo[29.3.1.114,18] hexatriacona-1(35),18(36),15,17,31,33-hexaene] bis (thiocyanato-κN)nickel(II)
• Chemical name: Crystal structure of [3,6,9,12,20,23,26,29-octaaza- 35,36-dihydroxy-16,33-dimethyl-tricy-clo[29.3.1.1^14,18^] hexatriacona-1(35),18(36),15,17,31,33-hexaene] bis (thiocyanato-κN)nickel(II),
• Formula: C40 H62 N10 Ni2 O6 S2
• Calculated formula: C40 H62 N10 Ni2 O6 S2
• Title of publication: Crystal structure of [3,6,9,12,20,23,26,29-octaaza-35,36-dihydroxy-16,33-dimethyl-tricyclo[29.3.1.114,18]-hexatriacona-1(35),18(36),15,17,31,33-hexaene]bis(thiocyanato-kN)dinickel(II) — methanol — water (1:2:2), Ni2(NCS)2(C36H62N8O2) · 2CH3OH · 2H2O
• Authors of publication: Zi-Hui Zhang; Dao-Cheng Xia; Jian-Fang Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 715
• a: 9.038 ± 0.001 Å
• b: 11.1781 ± 0.0017 Å
• c: 12.925 ± 0.002 Å
• α: 68.21 ± 0.014°
• β: 79.171 ± 0.012°
• γ: 85.795 ± 0.011°
• Cell volume: 1190.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1166
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No