Information card for entry 7056683

Structure parameters

• Formula: C72 H60 Ca Cl14 O4 P4 W6
• Calculated formula: C72 H60 Ca Cl14 O4 P4 W6
• SMILES: [O](=P(c1ccccc1)(c1ccccc1)c1ccccc1)[Ca]([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1.[W]1234567([W]89%10%11%12%13([W]%14%15%16%171([W]1%18%19%208([Cl]%11[W]8%115%13%18([Cl]29)([W]4%151(Cl)([Cl]6%16)([Cl]78)([Cl]%17%19)[Cl]%20%11)Cl)([Cl]%12%14)Cl)(Cl)[Cl]3%10)Cl)Cl
• 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: 25.3726 ± 0.001 Å
• b: 14.1362 ± 0.0006 Å
• c: 24.2685 ± 0.0011 Å
• α: 90°
• β: 113.212 ± 0.001°
• γ: 90°
• Cell volume: 7999.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No