Information card for entry 7056684

Structure parameters

• Formula: C76 H70 Ca Cl14 N2 O6 P4 W6
• Calculated formula: C76 H70 Ca Cl14 N2 O6 P4 W6
• 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].[W]1234567(Cl)[Cl]8[W]9%10%11%12%132([Cl]1[W]12%14%154%10([W]4%10%16%179([W]9%1831([W]58%114(Cl)([Cl]69)([Cl]%13%16)[Cl]%17%18)(Cl)([Cl]2%10)[Cl]7%15)(Cl)[Cl]%12%14)Cl)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: 22.955 ± 0.005 Å
• b: 16.219 ± 0.003 Å
• c: 24.818 ± 0.005 Å
• α: 90°
• β: 108.58 ± 0.03°
• γ: 90°
• Cell volume: 8758 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No