Information card for entry 2214420

Structure parameters

• Chemical name: Bis(1,10-phenanthroline-κ^2^N,N')copper(I) chloridobis(1,10-phenanthroline-κ^2^N,N')copper(II) hexacosaoxidooctamolybdate(VI) dihydrate
• Formula: C96 H68 Cl2 Cu4 Mo8 N16 O28
• Calculated formula: C96 H68 Cl2 Cu4 Mo8 N16 O28
• SMILES: c12c3c4[n](cccc4cc1)[Cu]1([n]3ccc2)[n]2c3c4[n]1cccc4ccc3ccc2.c12c3c4ccc[n]3[Cu]3(Cl)([n]1cccc2cc4)[n]1c2c4[n]3cccc4ccc2ccc1.O=[Mo]12[O]3[Mo]4(O[Mo]56(=O)([O]1[Mo]1(O5)([O]5[Mo](=O)([O]7[Mo]3(O4)(=O)(=O)O[Mo]7(O[Mo]5(O1)(=O)=O)(=O)(O2)=O)O6)(=O)=O)=O)(=O)=O.O.c12c3c4[n](cccc4cc1)[Cu]1([n]3ccc2)[n]2cccc3c2c2[n]1cccc2cc3.c12c3c4ccc[n]3[Cu]3(Cl)([n]1cccc2cc4)[n]1c2c4c(ccc2ccc1)ccc[n]34.O
• Title of publication: Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I) chloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) hexacosaoxidooctamolybdate(VI) dihydrate
• Authors of publication: Wen-Ju Wang; Lin Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1993 - m1994
• a: 12.442 ± 0.002 Å
• b: 13.604 ± 0.002 Å
• c: 14.902 ± 0.003 Å
• α: 101.115 ± 0.004°
• β: 91.514 ± 0.003°
• γ: 95.88 ± 0.003°
• Cell volume: 2459.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes