Information card for entry 8102541

Structure parameters

• Common name: Crystal structure of [μ-13,27-ditertbutyl-3,6,9,17,20,23-hexaazatricyclo [23,3,1,111,15]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato[κ5N3,N6,N9,O29,O30 :κ5N17,N20,N23,O29,O30]bis(thiocyanato-κN)nickel(II)
• Chemical name: Crystal structure of [μ-13,27-ditertbutyl-3,6,9,17,20,23-hexaazatricyclo [23,3,1,111,15]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato[κ5N3,N6,N9,O29,O30 :κ5N17,N20,N23,O29,O30]bis(thiocyanato-κN)nickel(II)
• Formula: C34.5 H54 N8 Ni2 O2.5 S2
• Calculated formula: C34.5 H54 N8 Ni2 O2.5 S2
• Title of publication: Crystal structure of [m-13,27-di-tert-butyl-3,6,9,17,20,23-hexaazatricyclo[23,3,1,111,15]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato-[k5N3,N6,N9,O29,O30:k5N17,N20,N23,O29,O30]bis(thiocyanato-kN)nickel(II) — methanol (1:0.5), Ni2(C32H52N6O2)(NCS)2 · 0.5CH3OH
• Authors of publication: Ying-Yin Jiang; 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: 693
• a: 8.514 ± 0.001 Å
• b: 10.412 ± 0.0011 Å
• c: 12.571 ± 0.0014 Å
• α: 77.422 ± 0.009°
• β: 79.47 ± 0.009°
• γ: 81.725 ± 0.009°
• Cell volume: 1063 ± 0.2 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: 0.0709
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No