Information card for entry 7229341

Structure parameters

• Formula: C44 H56 Ca Cl6 N4 Ni2 O18
• Calculated formula: C44 H56 Ca Cl6 N4 Ni2 O18
• SMILES: C[O]1c2c3c(ccc2)C=[N]2[Ni]456([O]7[Ca]89%101([O]1[Ni]%11%12([N](=Cc%13c1c7c(C=[N]4OCCO2)c1c%13cccc1)OCCO[N]%11=Cc1cccc(c1[O]8%12)[O]9C)([O]=C(C)O%10)[OH]C)([O]35)[O]=C(C)O6)[OH]C.C(C)O.C(C)O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Tri- and hexanuclear heterometallic Ni(ii)–M(ii) (M = Ca, Sr and Ba) bis(salamo)-type complexes: synthesis, structure and fluorescence properties
• Authors of publication: Dong, Xiu-Yan; Li, Xiao-Yan; Liu, Ling-Zhi; Zhang, Han; Ding, Yu-Jie; Dong, Wen-Kui
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 76
• Pages of publication: 48394
• a: 15.4086 ± 0.0008 Å
• b: 12.0628 ± 0.0006 Å
• c: 29.5294 ± 0.0009 Å
• α: 90°
• β: 100.627 ± 0.005°
• γ: 90°
• Cell volume: 5394.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No