Information card for entry 2217174

Structure parameters

• Chemical name: Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato]nickel(II)‒aqua[6- (3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinic acid]dithiocyanatonickel(II) (1/1)
• Formula: C35 H33 N11 Ni2 O7 S2
• Calculated formula: C35 H33 N11 Ni2 O7 S2
• SMILES: [Ni]12([n]3c(C(=[O]2)O)cccc3n2[n]1c(cc2C)C)(N=C=S)(N=C=S)[OH2].[Ni]1234([n]5c(C(=O)O3)cccc5n3[n]1c(cc3C)C)[n]1c(C(=O)O4)cccc1n1[n]2c(cc1C)C
• Title of publication: Bis[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinato]nickel(II)‒aqua[6-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)picolinic acid]dithiocyanatonickel(II) (1/1)
• Authors of publication: Kai Zhao; Xian-Hong Yin; Cui-Wu Lin; Dong-Xu Meng; Fei-yan Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m84 - m85
• a: 13.8022 ± 0.0011 Å
• b: 9.0399 ± 0.001 Å
• c: 31.836 ± 0.002 Å
• α: 90°
• β: 99.086 ± 0.002°
• γ: 90°
• Cell volume: 3922.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes