Information card for entry 8103180

Structure parameters

• Formula: C102 H77 Cu4 N12 O0.5 P4 S4
• Calculated formula: C102 H77 Cu4 N12 O0.5 P4 S4
• Title of publication: Crystal structure of (?-bis(diphenylphosphinomethane-?2P,P'))bis(1,10-phenanthroline-?2N,N')bis(thiocyanate-?N)copper(I) — water (1:0.25), [Cu2(C25H22P2)(C12H8N2)2(CNS)2]2 · 0.5H2O
• Authors of publication: Ye-Lan Xiao; Zhong-Feng Li; Rong Wang; Qiong-Hua Jin; Wei Yang; Cun-Lin Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 400
• a: 44.599 ± 0.003 Å
• b: 9.7687 ± 0.0013 Å
• c: 22.37 ± 0.002 Å
• α: 90°
• β: 110.832 ± 0.002°
• γ: 90°
• Cell volume: 9108.9 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1188
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No