Information card for entry 7056682

Structure parameters

• Formula: C76 H70 Ca Cl14 Mo6 N2 O6 P4
• Calculated formula: C76 H70 Ca Cl14 Mo6 N2 O6 P4
• SMILES: C(#N)C.[O](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[Ca]([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])[OH2].Cl[Mo]1234567[Cl]8[Mo]9%10%11%12%134([Cl]1[Mo]14%14%156%12(Cl)[Cl]6[Mo]%12%16%17%11%14(Cl)([Cl]91)[Cl]%10[Mo]1978%13%17(Cl)[Cl]2[Mo]5%156%169(Cl)([Cl]34)[Cl]%121)Cl.C(#N)C
• Title of publication: Luminescent Coordination Polymers Based on Ca2+ and Octahedral Cluster Anions [{M6Cli8}Cla6]2‒ (M = Mo, W): Synthesis and Thermal Stability Studies
• Authors of publication: Evtushok, Darya V.; Vorotnikova, Natalya A.; Logvinenko, Vladimir A.; Smolentsev, Anton I.; Brylev, Konstantin; Plyusnin, Pavel E.; Pishchur, Denis P.; Kitamura, N.; Mironov, Yuri V.; Solovieva, Anastasiya O.; Efremova, Olga A.; Shestopalov, Michael A.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 23.021 ± 0.005 Å
• b: 16.305 ± 0.003 Å
• c: 24.931 ± 0.005 Å
• α: 90°
• β: 108.69 ± 0.03°
• γ: 90°
• Cell volume: 8865 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No