Information card for entry 7217270

Structure parameters

• Formula: C84 H100 Cd2 Cl8 O20 P4 Zn2
• Calculated formula: C84 H76 Cd2 Cl8 O8 P4 Zn2
• SMILES: C1(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[O]2[Cd]34([O]5C(CC[P+](c6ccccc6)(c6ccccc6)c6ccccc6)=[O][Zn]([Cl]3)(Cl)[O]=C(CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)O[Cd]25(Cl)(Cl)[Cl][Zn]([O]=1)([O]=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)O4)Cl)(Cl)Cl
• Title of publication: Crystal structure of phosphonium carboxylate complexes. The role of the metal coordination geometry, ligand conformation and hydrogen bonding
• Authors of publication: Galkina, Irina; Tufatullin, Artem; Krivolapov, Dmitry; Bakhtiyarova, Yuliya; Chubukaeva, Dinara; Stakheev, Vitaly; Galkin, Vladimir; Cherkasov, Rafael; Büchner, Bernd; Kataeva, Olga
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 9010
• a: 13.1156 ± 0.0004 Å
• b: 14.2632 ± 0.0004 Å
• c: 14.7819 ± 0.0004 Å
• α: 95.833 ± 0.001°
• β: 101.823 ± 0.001°
• γ: 115.618 ± 0.001°
• Cell volume: 2383.17 ± 0.12 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No