Information card for entry 4309057

Structure parameters

• Formula: C78 H64 Ca2 Cl12 N18 Nb6 O8
• Calculated formula: C78 H64 Ca2 Cl12 N18 Nb6 O8
• SMILES: C(#[N][Ca]12([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13)[Nb]123[Cl][Nb]45(C#N)[Cl][Nb]67(C#[N][Ca]89([OH2])([OH2])([n]%10cccc%11ccc%12ccc[n]8c%12c%10%11)[n]8cccc%10ccc%11ccc[n]9c%11c8%10)[Cl][Nb]([Cl]1)(C#N)([Cl]4)[Cl][Nb](C#N)([Cl]6)([Cl]3)[Cl][Nb](C#N)([Cl]2)([Cl]7)[Cl]5.O.O.c1nc2c(ccc3cccnc23)cc1.O.O.c1ccc2ccc3cccnc3c2n1
• Title of publication: The First Coordination Polymers and Hydrogen Bonded Networks Containing Octahedral Nb6 Clusters and Alkaline Earth Metal Complexes
• Authors of publication: Zhihua Yan; Cynthia S. Day; Abdessadek Lachgar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4499 - 4505
• a: 12.609 ± 0.004 Å
• b: 13.262 ± 0.004 Å
• c: 16.645 ± 0.005 Å
• α: 69.933 ± 0.006°
• β: 68.607 ± 0.006°
• γ: 63.522 ± 0.005°
• Cell volume: 2264.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No