Information card for entry 2223046

Structure parameters

• Chemical name: (<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11- diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
• Formula: C44 H60 N4 Ni O4 P2 S4
• Calculated formula: C44 H60 N4 Ni O4 P2 S4
• SMILES: C1(C)CC(C)(C)[NH]2[Ni]34[N]=1CC[NH]3C(C)(C)CC(C)=[N]4CC2.c1(OP(Oc2ccc(cc2)C)(=S)[S-])ccc(cc1)C.c1(OP(Oc2ccc(cc2)C)(=S)[S-])ccc(cc1)C
• Title of publication: (<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
• Authors of publication: Xie, Bin; Xiang, Yang-Guang; Zou, Li-Ke; Chang, Xiu-Li; Ji, Chang-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1053
• a: 8.0044 ± 0.0006 Å
• b: 10.0996 ± 0.0008 Å
• c: 16.4004 ± 0.0012 Å
• α: 80.418 ± 0.001°
• β: 81.333 ± 0.001°
• γ: 69.836 ± 0.001°
• Cell volume: 1220.95 ± 0.16 ų
• Cell temperature: 278 ± 2 K
• Ambient diffraction temperature: 278 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes